Gaussian 09 GINC-KIMIK2030 CBGUSER 000220394 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.2068999999998 0 1 AuxInfo=1/0/N:23,21,22,8,9,19,20,10,14,15,16,17,11,13,18,12,24,7,4,6,5,3,1,2/E:(2,3)(6,7)(9,10)(11,12)(23,24)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1,24.1/rA:42O1O1O1N2NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;;;s8;s8;s9;s4s10;s12;s11;s11;s14;s15;s5s16s17;s13;s13;s19;s20;s21s22;s3s6s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s19;s20;s21;s22;s23;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13327.inp" -scrdir="/scratch/" chk=000220394.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000220394 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 16 16 16 14 14 14 14 12 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 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 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 0 2 2 2 2 0 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 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 R42 R43 1 2 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 5 5 24 6 12 18 24 40 24 41 42 9 10 25 26 11 27 28 12 29 30 14 15 13 19 20 16 31 17 32 18 33 18 34 21 35 22 36 23 37 23 38 39 1.2211 1.2215 1.2096 1.3728 1.3026 1.4745 1.4376 1.0291 1.4209 1.008 1.0156 1.5366 1.5343 1.1095 1.1087 1.5025 1.111 1.1097 1.5118 1.1136 1.109 1.4065 1.4063 1.4878 1.4023 1.4016 1.3924 1.0909 1.3926 1.0901 1.405 1.0957 1.4047 1.0956 1.3974 1.0897 1.3978 1.0894 1.399 1.0896 1.3987 1.0894 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 6 1 1 2 4 4 24 24 24 41 9 9 9 10 10 25 8 8 8 11 11 27 8 8 8 12 12 29 9 9 14 4 4 10 12 12 19 11 11 16 11 11 17 14 14 18 15 15 18 5 5 16 13 13 21 13 13 22 19 19 23 20 20 23 21 21 22 3 3 6 4 5 5 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 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 23 23 23 24 24 24 12 2 18 18 24 40 40 41 42 42 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 14 15 15 10 13 13 19 20 20 16 31 31 17 32 32 18 33 33 18 34 34 16 17 17 21 35 35 22 36 36 23 37 37 23 38 38 22 39 39 6 7 7 120.7914 124.5449 117.76 117.6951 115.8885 120.807 119.7126 120.8667 115.0085 113.2518 111.1059 109.8538 109.9865 109.6519 110.0778 106.039 110.4413 109.9222 110.0584 110.469 110.7725 105.0524 110.6686 110.0091 110.7937 110.1395 109.1446 105.9795 120.0932 120.1775 119.7276 116.3952 126.9547 116.6498 119.8447 119.9485 120.2069 120.3998 119.8903 119.7097 120.3848 119.9481 119.667 119.2476 121.0454 119.707 119.2648 121.0512 119.684 119.5404 119.4845 120.9751 119.7473 120.0592 120.1921 119.7347 120.0359 120.2293 120.1361 119.8756 119.9882 120.1538 119.8645 119.9816 120.0211 119.9787 120.0001 126.0365 121.6172 112.3255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 12 12 6 6 1 1 2 2 4 4 40 40 41 41 42 42 10 10 10 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 8 8 27 27 28 28 8 8 29 29 30 30 9 9 15 15 9 9 14 14 4 4 10 10 12 12 20 20 12 12 19 19 11 11 31 31 11 11 32 32 14 14 33 33 15 15 34 34 13 13 35 35 13 13 36 36 19 19 37 37 20 20 38 38 4 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 12 12 18 18 18 18 24 24 24 24 24 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 40 10 13 16 17 16 17 3 7 3 7 3 6 3 6 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 14 15 14 15 14 15 4 13 4 13 4 13 16 31 16 31 17 32 17 32 19 20 19 20 21 35 21 35 22 36 22 36 18 33 18 33 18 34 18 34 5 17 5 17 5 16 5 16 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 39 168.0379 9.4713 176.5735 -3.2487 -0.1968 179.8459 179.759 -0.1983 -1.3101 -179.6635 157.5055 -20.8479 153.8119 -27.7516 11.9696 -169.5939 -179.4668 58.3897 -56.8498 59.0236 -63.1198 -178.3593 -57.3297 -179.4731 65.2873 -178.2938 -56.3557 60.4954 -56.6662 65.2719 -177.877 59.6221 -178.4398 -61.5887 -86.0417 93.4869 35.7796 -144.6917 151.7599 -28.7114 108.4804 -71.6786 -13.3812 166.4598 -129.3384 50.5026 179.715 -0.1361 0.1843 -179.6669 -179.7256 0.1526 -0.1953 179.6829 -80.2104 99.8447 99.9678 -79.9771 -179.8247 -0.2477 0.12 179.697 179.9012 -0.0993 -0.0435 179.956 -0.0631 179.9463 179.7883 -0.2023 0.0848 -179.9265 -179.7937 0.195 179.9946 -0.0487 -0.0146 179.942 179.9946 0.0379 0.0056 -179.951 -0.1241 179.7514 -179.7006 0.175 -0.0291 -179.9242 179.9714 0.0762 0.0521 179.9359 -179.8233 0.0604 0.0249 -179.8588 179.92 0.0362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 12882 LenP2D= 39956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.35D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00310 0.00390 0.00457 0.00662 0.00706 0.00904 0.01246 0.01332 0.01382 0.01457 0.01497 0.01654 0.01691 0.01756 0.02007 0.02056 0.02071 0.02072 0.02093 0.02101 0.02103 0.02104 0.02105 0.02110 0.02112 0.02115 0.02129 0.02131 0.02237 0.03579 0.04052 0.04175 0.04807 0.05013 0.05408 0.05485 0.05512 0.08114 0.09191 0.09335 0.09579 0.12059 0.12766 0.12829 0.15515 0.15846 0.15982 0.15996 0.15999 0.16000 0.16000 0.16000 0.16005 0.16011 0.16028 0.16097 0.21080 0.21692 0.21969 0.21995 0.22000 0.22002 0.22219 0.22716 0.23404 0.23803 0.24149 0.24829 0.24979 0.24998 0.25000 0.25037 0.25151 0.25453 0.26130 0.28855 0.29365 0.31346 0.32192 0.32437 0.32518 0.32637 0.32652 0.32722 0.32814 0.32894 0.34094 0.34169 0.34641 0.34705 0.34793 0.34854 0.34866 0.34880 0.34893 0.34905 0.37355 0.40513 0.41297 0.41685 0.41748 0.42190 0.42890 0.43270 0.44705 0.44866 0.45461 0.45563 0.45683 0.45840 0.46086 0.46192 0.46657 0.48167 0.50782 0.67163 0.74208 0.94797 0.98964 RFO step: Lambda=-9.46882154D-08. 1 2 3 0.00180665 0.00000174 0.00000000 0.00000129 0.00000012 0.00000012 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 R42 R43 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 A69 A70 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 D98 2.44230 2.44295 2.37355 2.61432 2.49940 2.79895 2.67950 1.94632 2.64215 1.92388 1.92132 2.94069 2.93183 2.09156 2.09249 2.86806 2.09229 2.09264 2.87059 2.08776 2.09751 2.68663 2.68575 2.83828 2.69253 2.68629 2.65965 2.07129 2.66015 2.07134 2.66973 2.06582 2.66902 2.06577 2.66955 2.07249 2.66855 2.07103 2.67271 2.07052 2.67320 2.07046 2.06998 2.08280 2.16191 2.06087 2.06040 2.08042 2.10463 2.09732 2.16838 2.03236 2.07689 1.94895 1.91072 1.90789 1.90574 1.92309 1.86553 1.95434 1.89451 1.89680 1.92400 1.92265 1.86922 1.96857 1.91879 1.89705 1.87977 1.92128 1.87625 2.10578 2.10819 2.06855 2.01669 2.19152 2.07485 2.11140 2.10396 2.06763 2.11606 2.08277 2.08435 2.11666 2.08223 2.08429 2.06959 2.12937 2.08422 2.06913 2.13042 2.08363 2.07905 2.07774 2.12638 2.10686 2.08639 2.08909 2.10789 2.08581 2.08939 2.09813 2.08949 2.09550 2.09879 2.09032 2.09407 2.08699 2.09817 2.09799 2.17803 2.14776 1.95723 3.13743 -0.04752 3.10610 -0.05237 -0.00116 3.13707 3.13937 -0.00559 -0.14224 3.01895 3.04253 -0.07948 3.00692 -0.15387 -0.02008 3.10232 3.13453 1.00651 -1.02077 1.02194 -1.10608 -3.13336 -1.01611 3.13905 1.11177 3.13822 -1.04677 1.00252 -1.02948 1.06871 3.11801 1.01444 3.11263 -1.12126 -1.49083 1.61105 0.62021 -2.56110 2.67934 -0.50197 1.95093 -1.17499 -0.16952 2.98775 -2.21021 0.94705 3.10080 -0.04533 -0.00196 3.13509 -3.10043 0.04525 0.00227 -3.13523 -0.95159 2.21138 2.17262 -0.94760 -3.12630 -0.02902 -0.00564 3.09163 3.13326 -0.02242 0.01252 3.14002 -0.00033 3.13818 -3.13737 0.00114 -0.00028 -3.13840 3.13722 -0.00090 3.14055 0.00242 0.00196 -3.13617 -3.14025 -0.00212 -0.00204 3.13609 -0.00461 3.12452 -3.10182 0.02732 -0.00917 3.13445 -3.13665 0.00697 0.00812 -3.14126 -3.12097 0.01284 -0.00129 -3.13510 3.13828 0.00447 0.00000 0.00000 0.00004 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00007 -0.00005 0.00003 0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00008 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00001 -0.00004 -0.00002 -0.00005 -0.00003 0.00001 0.00001 -0.00023 -0.00023 0.00008 0.00003 -0.00008 -0.00013 -0.00006 0.00001 -0.00007 0.00000 0.00002 -0.00005 0.00007 0.00000 -0.00001 -0.00002 0.00002 -0.00005 0.00002 0.00008 0.00007 0.00003 0.00003 0.00001 0.00003 0.00008 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00006 -0.00001 0.00006 -0.00001 0.00001 -0.00003 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00016 -0.00013 0.00007 0.00006 0.00003 -0.00008 0.00003 0.00019 -0.00002 0.00003 -0.00004 -0.00007 0.00000 0.00009 0.00002 0.00000 -0.00003 -0.00002 -0.00007 0.00005 0.00006 0.00002 0.00013 0.00007 -0.00005 -0.00013 -0.00001 -0.00002 0.00003 -0.00005 0.00002 0.00008 -0.00026 0.00019 0.00006 -0.00011 0.00005 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00003 0.00006 -0.00003 -0.00004 0.00007 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00011 0.00012 0.00044 -0.00033 -0.00044 0.00014 -0.00004 -0.00002 -0.00001 0.00000 0.00176 0.00147 0.00254 0.00224 0.00242 0.00272 0.00041 0.00070 -0.00010 -0.00012 -0.00010 -0.00014 -0.00016 -0.00014 -0.00010 -0.00012 -0.00010 0.00000 -0.00003 -0.00004 -0.00006 -0.00009 -0.00010 0.00001 -0.00002 -0.00003 -0.00210 -0.00215 -0.00212 -0.00217 -0.00203 -0.00208 0.00134 0.00081 0.00126 0.00073 0.00136 0.00083 -0.00009 -0.00007 -0.00003 -0.00002 0.00006 0.00010 0.00001 0.00005 -0.00136 -0.00162 -0.00077 -0.00103 -0.00019 0.00000 0.00006 0.00025 0.00017 0.00032 -0.00009 0.00007 0.00003 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 -0.00019 -0.00019 0.00005 0.00002 -0.00010 -0.00013 -0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00004 0.00004 -0.00001 2.44228 2.44293 2.37357 2.61427 2.49941 2.79903 2.67956 1.94635 2.64218 1.92389 1.92135 2.94077 2.93180 2.09156 2.09248 2.86806 2.09227 2.09264 2.87053 2.08775 2.09757 2.68661 2.68575 2.83825 2.69248 2.68632 2.65967 2.07129 2.66015 2.07135 2.66974 2.06581 2.66906 2.06577 2.66960 2.07248 2.66856 2.07105 2.67270 2.07053 2.67322 2.07046 2.06998 2.08264 2.16178 2.06094 2.06046 2.08044 2.10455 2.09735 2.16856 2.03233 2.07692 1.94891 1.91065 1.90790 1.90584 1.92311 1.86553 1.95430 1.89448 1.89674 1.92405 1.92270 1.86924 1.96870 1.91887 1.89700 1.87963 1.92127 1.87623 2.10581 2.10814 2.06856 2.01677 2.19126 2.07505 2.11146 2.10386 2.06768 2.11605 2.08274 2.08439 2.11665 2.08222 2.08431 2.06961 2.12939 2.08418 2.06914 2.13044 2.08360 2.07906 2.07777 2.12636 2.10684 2.08636 2.08914 2.10786 2.08577 2.08947 2.09812 2.08949 2.09551 2.09878 2.09032 2.09409 2.08702 2.09816 2.09798 2.17802 2.14765 1.95735 3.13786 -0.04786 3.10566 -0.05223 -0.00120 3.13704 3.13936 -0.00559 -0.14047 3.02041 3.04507 -0.07724 3.00934 -0.15115 -0.01968 3.10302 3.13443 1.00639 -1.02086 1.02180 -1.10624 -3.13350 -1.01622 3.13893 1.11167 3.13822 -1.04681 1.00248 -1.02954 1.06862 3.11791 1.01444 3.11260 -1.12129 -1.49293 1.60889 0.61809 -2.56328 2.67731 -0.50405 1.95227 -1.17417 -0.16826 2.98847 -2.20886 0.94788 3.10072 -0.04541 -0.00199 3.13507 -3.10037 0.04535 0.00228 -3.13518 -0.95295 2.20976 2.17185 -0.94863 -3.12649 -0.02903 -0.00558 3.09188 3.13343 -0.02210 0.01243 3.14008 -0.00030 3.13820 -3.13735 0.00114 -0.00027 -3.13838 3.13719 -0.00092 3.14056 0.00241 0.00198 -3.13616 -3.14028 -0.00213 -0.00208 3.13607 -0.00462 3.12452 -3.10201 0.02713 -0.00912 3.13447 -3.13674 0.00684 0.00809 -3.14124 -3.12101 0.01285 -0.00128 -3.13514 3.13831 0.00446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000014 0.008008 0.001806 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.497619e-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 R42 R43 1 2 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 5 5 24 6 12 18 24 40 24 41 42 9 10 25 26 11 27 28 12 29 30 14 15 13 19 20 16 31 17 32 18 33 18 34 21 35 22 36 23 37 23 38 39 1.2924 1.2928 1.256 1.3834 1.3226 1.4811 1.4179 1.0299 1.3982 1.0181 1.0167 1.5561 1.5515 1.1068 1.1073 1.5177 1.1072 1.1074 1.5191 1.1048 1.11 1.4217 1.4212 1.502 1.4248 1.4215 1.4074 1.0961 1.4077 1.0961 1.4128 1.0932 1.4124 1.0932 1.4127 1.0967 1.4121 1.0959 1.4143 1.0957 1.4146 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 6 1 1 2 4 4 24 24 24 41 9 9 9 10 10 25 8 8 8 11 11 27 8 8 8 12 12 29 9 9 14 4 4 10 12 12 19 11 11 16 11 11 17 14 14 18 15 15 18 5 5 16 13 13 21 13 13 22 19 19 23 20 20 23 21 21 22 3 3 6 4 5 5 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 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 23 23 23 24 24 24 12 2 18 18 24 40 40 41 42 42 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 14 15 15 10 13 13 19 20 20 16 31 31 17 32 32 18 33 33 18 34 34 16 17 17 21 35 35 22 36 36 23 37 37 23 38 38 22 39 39 6 7 7 119.3358 123.8683 118.0794 118.0523 119.1992 120.5865 120.1675 124.2387 116.4455 118.9972 111.6668 109.4762 109.3142 109.191 110.185 106.8872 111.9753 108.5474 108.6788 110.2371 110.1596 107.0986 112.7908 109.9387 108.6928 107.7026 110.0814 107.5011 120.6525 120.7904 118.5191 115.5477 125.565 118.8804 120.9746 120.5482 118.4662 121.2411 119.3338 119.4246 121.2756 119.303 119.4211 118.579 122.0037 119.417 118.5521 122.0642 119.3834 119.1208 119.046 121.8329 120.7143 119.5415 119.6958 120.7734 119.5082 119.7135 120.2139 119.719 120.0633 120.252 119.7664 119.9815 119.5759 120.2164 120.2062 124.7919 123.0574 112.1408 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 12 12 6 6 1 1 2 2 4 4 40 40 41 41 42 42 10 10 10 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 8 8 27 27 28 28 8 8 29 29 30 30 9 9 15 15 9 9 14 14 4 4 10 10 12 12 20 20 12 12 19 19 11 11 31 31 11 11 32 32 14 14 33 33 15 15 34 34 13 13 35 35 13 13 36 36 19 19 37 37 20 20 38 4 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 12 12 18 18 18 18 24 24 24 24 24 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 24 40 10 13 16 17 16 17 3 7 3 7 3 6 3 6 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 14 15 14 15 14 15 4 13 4 13 4 13 16 31 16 31 17 32 17 32 19 20 19 20 21 35 21 35 22 36 22 36 18 33 18 33 18 34 18 34 5 17 5 17 5 16 5 16 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 179.7612 -2.7229 177.9663 -3.0003 -0.0664 179.7407 179.8727 -0.3203 -8.1495 172.9729 174.324 -4.5536 172.2837 -8.8161 -1.1506 177.7496 179.5954 57.669 -58.4856 58.5529 -63.3736 -179.5282 -58.219 179.8545 63.6999 179.8069 -59.9758 57.4404 -58.9848 61.2325 178.6486 58.123 178.3403 -64.2436 -85.4184 92.3061 35.5351 -146.7404 153.5148 -28.7607 111.7803 -67.3217 -9.7128 171.1852 -126.6359 54.2621 177.663 -2.5975 -0.1123 179.6272 -177.6418 2.5924 0.1303 -179.6355 -54.522 126.7027 124.482 -54.2933 -179.1236 -1.6628 -0.3234 177.1374 179.5226 -1.2847 0.7171 179.9098 -0.0188 179.8047 -179.7581 0.0654 -0.0163 -179.8173 179.7493 -0.0517 179.9403 0.1388 0.1121 -179.6893 -179.9231 -0.1215 -0.1167 179.685 -0.2641 179.022 -177.721 1.5651 -0.5256 179.5905 -179.7166 0.3995 0.4651 -179.9809 -178.8185 0.7355 -0.0736 -179.6277 179.81 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2068999999998 AuxInfo=1/0/N:23,21,22,8,9,19,20,10,14,15,16,17,11,13,18,12,24,7,4,6,5,3,1,2/E:(2,3)(6,7)(9,10)(11,12)(23,24)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1,24.1/rA:42O1O1O1N2NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;;;s8;s8;s9;s4s10;s12;s11;s11;s14;s15;s5s16s17;s13;s13;s19;s20;s21s22;s3s6s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s19;s20;s21;s22;s23;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162166 0.000000 11.314415 12.028746 0.000000 9.996156 10.281435 2.760658 0.000000 1.221118 1.221539 11.132599 9.550536 0.000000 10.972745 11.269935 2.361284 1.372812 10.557955 0.000000 12.648002 13.150292 2.298745 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6.914712 7.270819 7.989044 8.303389 8.632403 7.869033 2.956133 4.052307 2.528175 3.756666 4.450312 5.226510 0.000000 5.774394 4.840370 9.466990 6.879984 4.658802 8.004372 10.314679 3.518448 2.757125 4.678105 2.178589 5.754646 5.798267 3.437045 1.096108 3.926683 2.167704 3.419094 6.380902 5.740552 6.865769 6.282334 6.827357 9.223613 4.184157 3.125516 3.721719 2.475076 5.313505 4.498685 4.343078 0.000000 2.433461 3.975725 9.739396 8.200805 2.692264 9.252973 11.162255 5.405110 4.744931 6.815807 3.465769 7.729789 8.326637 2.192421 3.923425 1.093185 3.448621 2.169805 8.471101 9.059604 9.312011 9.855758 9.977319 9.968495 4.940452 5.659432 4.832965 5.571693 6.870734 7.392601 2.525417 5.019505 0.000000 3.973025 2.429453 11.267712 8.866744 2.689733 9.909795 12.127846 5.476450 4.747050 6.879876 3.466208 7.830750 7.797227 3.924013 2.193267 3.448418 1.093160 2.169085 8.042918 7.888364 8.371102 8.230410 8.468601 11.067307 5.758826 5.039933 5.550731 4.804932 7.458541 6.899556 5.020063 2.526607 4.332756 0.000000 9.611719 9.647530 4.820869 3.049798 9.069249 2.853483 4.455143 4.042889 5.589378 3.952799 6.199868 2.758991 2.184908 6.657194 6.720959 7.526369 7.583410 7.935814 1.096714 3.440904 2.175645 3.919606 3.441649 3.968262 3.785185 3.716205 6.100569 6.058765 4.645979 4.627194 6.599709 6.713275 8.102929 8.195980 0.000000 10.697966 10.160808 6.452432 3.824812 9.800788 4.399963 6.420414 3.908379 4.820971 2.996741 5.990831 2.745922 2.180941 7.135807 6.244146 8.286503 7.524269 8.435634 3.440925 1.095944 3.920062 2.174724 3.441478 5.725547 4.724659 3.628663 5.370228 4.432802 3.843078 2.370562 7.281208 5.639675 9.203400 7.972351 4.349863 0.000000 10.662510 10.269573 7.017740 5.276868 9.975820 4.877517 6.004152 5.803857 7.234301 5.825065 7.658335 4.720617 3.455214 8.294543 7.754252 8.956148 8.452803 9.014222 2.175037 3.919684 1.095674 3.439305 2.180245 5.963083 5.790809 5.076018 7.979925 7.477795 6.727427 6.160152 8.492955 7.530856 9.616573 8.780931 2.499285 5.015619 0.000000 11.636419 10.736925 8.229519 5.761881 10.629917 5.921756 7.586042 5.703086 6.649137 5.220267 7.478246 4.712848 3.452544 8.671868 7.330809 9.590846 8.384634 9.442673 3.919109 2.175041 3.438749 1.095638 2.179570 7.258239 6.436809 5.002369 7.428767 6.224155 6.198040 4.703750 9.022841 6.577415 10.547891 8.556439 5.015199 2.499311 4.346802 0.000000 11.633702 10.801003 8.465646 6.318901 10.724283 6.113245 7.417778 6.473036 7.678866 6.314745 8.217810 5.449407 3.947534 9.187144 8.032638 9.901447 8.828973 9.719939 3.443971 3.443933 2.181648 2.181771 1.095386 7.359922 6.871802 5.609681 8.534541 7.554308 7.337188 6.198877 9.552146 7.476831 10.744928 8.955756 4.346193 4.345676 2.514524 2.513216 0.000000 11.481719 11.609618 3.273984 2.103508 10.952161 1.029946 2.496930 4.964233 6.436881 4.073931 7.468795 2.569799 2.518572 7.992795 8.195576 9.102698 9.283174 9.678208 2.492229 3.545956 3.497467 4.307414 4.292296 2.130513 4.874696 5.010136 6.661463 6.760192 4.426067 4.611238 7.719333 8.088073 9.676973 9.973612 2.429434 4.125167 4.055273 5.255922 5.234304 0.000000 13.430250 13.716944 3.259976 3.925019 13.006085 2.554510 1.018072 7.147326 8.588776 6.199082 9.624419 4.758462 4.775883 10.010974 10.426204 11.100005 11.479792 11.773521 4.528963 5.633082 5.198379 6.177830 5.987606 2.143151 6.926605 7.267522 8.681459 8.954779 6.329154 6.737918 9.609598 10.364386 11.561235 12.195030 4.278903 6.153094 5.441817 7.021223 6.723446 2.290488 0.000000 13.804553 14.357400 2.540163 4.454014 13.521406 3.260812 1.016721 7.795470 9.136913 6.858349 10.166745 5.587052 5.991572 10.357504 11.140109 11.453633 12.173184 12.299323 5.830993 6.987960 6.692484 7.715658 7.587313 2.062702 7.415439 8.120179 9.035260 9.621409 6.722407 7.526921 9.787038 11.210805 11.783243 12.987960 5.365863 7.397239 6.902078 8.585547 8.380749 3.509366 1.753212 0.000000 0.3525251 0.0823068 0.0737835 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= 260 260 260 260 261 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 12754 LenP2D= 39515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.82D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 258 258 258 260 260 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1101.20864377711 -1101.26129994324 -0.052656166137 -1098.78824806057 2.473051882673 -1101.53242017245 -2.744172111879 -1101.67252728138 -0.140107108934 -1101.74435133344 -0.071824052054 -1101.76234926544 -0.017997932001 -1101.76664458529 -0.004295319853 -1101.76870926524 -0.002064679945 -1101.76882924121 -0.000119975970 -1101.76886309972 -0.000033858512 -1101.76887345431 -0.000010354595 -1101.76888559894 -0.000012144627 -1101.76888892213 -0.000003323195 -1101.76869784078 0.000191081353 -1101.76869787942 -0.000000038634 -1101.76869811941 -0.000000239998 -1101.76869815036 -0.000000030941 -1101.76869826206 -0.000000111709 -1101.76869826715 -0.000000005086 -1101.76869826772 -0.000000000566 -1101.76869826770 0.000000000021 -1101.76869827 22 1.097748938209e+03 -6.248676884206e+03 2.209674690293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.18338204e+00 -1.39804732e+00 2.32356072e-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 41 42 8 8 8 7 7 7 7 6 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 -0.046248546 0.081351432 -0.022938404 -0.024529014 -0.089881653 -0.023707788 -0.038413604 0.043276156 0.028819303 -0.000433938 0.009017953 0.009039871 0.056920838 0.006732259 0.037727258 0.002373940 0.012842489 -0.010089320 -0.004540091 -0.003578828 0.008202064 0.000640476 -0.001204033 -0.002392977 -0.001428367 -0.000107887 0.008829423 0.003420757 0.005568546 0.006792618 0.005040759 -0.000260702 0.010890080 -0.005584476 -0.004956814 0.010436631 0.000058902 0.012549391 0.005000061 0.002277764 0.003684792 0.000712430 0.002627200 -0.002384042 0.000537079 -0.011491701 0.009044413 -0.007544669 -0.008998571 -0.011521949 -0.007652887 0.009810741 0.001227885 0.006447793 -0.003198822 0.004157692 -0.005973367 0.003249335 -0.002837249 0.006320994 -0.002814296 -0.001253724 -0.011600574 0.006575805 -0.007899871 0.005151999 0.003383036 -0.008303352 -0.006853646 0.042509134 -0.041006841 -0.031548444 0.000300444 -0.000240963 0.002102583 -0.001157562 -0.000280123 0.001238456 0.001198326 0.000465136 -0.003331717 0.000868676 -0.000505749 -0.003115583 0.001929473 -0.001113516 -0.005918281 -0.002187996 -0.002350538 -0.001504824 0.001004073 0.002605775 0.001693834 0.001973876 -0.002626903 0.001850822 -0.000287371 -0.001856774 -0.000154888 -0.000819039 0.001643405 -0.000249328 -0.002369494 0.003228741 -0.001271984 0.001077251 0.000740591 0.004201258 -0.001138203 -0.000397881 -0.003961917 0.002590149 -0.003107320 0.001523561 0.001378944 -0.003310179 -0.002437895 0.002658629 -0.000744676 -0.000531076 0.006222798 -0.012635773 -0.003240564 -0.004450236 0.006230683 -0.001497985 0.089881653 0.016625137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1101.79351477172 -1101.79359117120 -0.000076399485 -1101.79335991225 0.000231258950 -1101.79335681782 0.000003094437 -1101.79336069482 -0.000003877004 -1101.79336069282 0.000000001999 -1101.79336074416 -0.000000051338 -1101.79336074773 -0.000000003570 -1101.79336074808 -0.000000000348 -1101.79336074853 -0.000000000457 -1101.79336074857 -0.000000000034 -1101.79336074857 0.000000000002 -1101.79336075 12 1.096546956430e+03 -6.197673560061e+03 2.184926034589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.44947 0.78970 0.89744 0.91122 0.20676 -0.11065 -0.18479 1.17438 0.81403 0.75127 0.56749 0.87143 0.93804 0.80518 0.09659 0.16521 0.19304 1.17438 0.81403 0.75114 0.56727 0.87867 0.92805 0.80752 0.15158 0.11234 0.20344 1.17439 0.81403 0.75522 0.56323 0.88877 0.92948 0.79401 0.15115 0.10338 0.18556 1.17439 0.81403 0.75531 0.56008 0.87112 0.94909 0.79226 0.12198 0.13705 0.18158 1.17439 0.81401 0.76731 0.37095 0.79536 0.95328 0.82555 0.00538 -0.21309 0.14155 1.17439 0.81402 0.75030 0.55716 0.77848 0.92337 0.90976 0.23660 0.21212 0.04625 1.17440 0.81401 0.75254 0.56203 0.77370 0.89288 0.94045 0.20857 0.06582 0.20948 1.17442 0.81414 0.75535 0.52934 0.76680 0.89470 0.94064 0.21240 -0.01606 0.15893 1.17442 0.81413 0.75582 0.52852 0.76836 0.91811 0.91572 0.22177 0.14885 -0.01935 1.17443 0.81416 0.75622 0.53840 0.76995 0.91145 0.91839 0.22723 0.09723 0.02792 1.17452 0.81457 0.79885 0.10352 0.83214 0.85252 0.80086 0.10837 0.09623 0.12679 0.51313 0.25225 0.51322 0.26149 0.51164 0.26748 0.51265 0.27907 0.50906 0.24607 0.51267 0.28841 0.51402 0.23591 0.51464 0.24026 0.50683 0.20853 0.50700 0.20958 0.51487 0.20703 0.51569 0.24285 0.51519 0.24894 0.51520 0.25160 0.51500 0.24790 0.49164 0.20816 0.49383 0.20306 0.48747 0.16850 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 41 42 O O O N N N N C 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 -0.212176 -0.213851 -0.250636 0.061899 0.027202 -0.410940 -0.649607 -0.388668 -0.552203 -0.470327 0.520685 -0.018428 0.300836 -0.376655 -0.388436 -0.359222 -0.356896 0.365311 -0.402451 -0.393866 -0.230652 -0.226349 -0.235389 0.291657 0.234619 0.225294 0.220875 0.208278 0.244869 0.198926 0.250077 0.245102 0.284638 0.283420 0.278095 0.241458 0.235872 0.233202 0.237103 0.300198 0.303109 0.344026 0.00000 3.26523015e+00 -1.56457637e+00 -2.56568701e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2994 -3.9768 -0.0652 9.2032 -159.4269 -151.3412 -137.9392 -19.8406 -32.2116 -13.3569 -9.8578 -1.7721 11.6299 -19.8406 -32.2116 -13.3569 563.6427 -62.1873 -8.9651 -11.3052 121.7658 30.3641 29.1131 4.9042 -30.7451 -23.5996 -15100.1277 -3534.8512 -1177.9444 -1141.2475 -1317.2569 -1505.2813 -429.0384 -160.8122 -234.4370 -2704.4005 -2645.2596 -765.6283 -427.5566 -291.8932 -497.5227 0 -1101.7933607 3.668E-9 1.819E-5 -7.3290529,-1.3175224,8.6465753,-14.7509952,-23.9485173,-9.9304939 C01 [X(C17H18N4O3)] 3.2652301 -1.5645764 -0.0256569 @ -0.000023569 -0.000025946 -0.000013520 -0.000026794 0.000009012 -0.000010764 -0.000005215 0.000038287 0.000016850 -0.000000653 -0.000019799 -0.000014140 0.000044659 0.000004216 0.000016359 -0.000014606 -0.000020418 0.000021925 0.000020958 0.000000822 0.000040839 0.000020972 -0.000013486 -0.000009483 -0.000023842 -0.000004376 0.000014281 0.000012756 0.000004657 -0.000012833 0.000001889 0.000016274 0.000003634 -0.000063136 0.000038285 0.000034361 0.000023683 -0.000010474 -0.000057956 -0.000008696 0.000005683 0.000008346 0.000005818 -0.000015285 -0.000015767 0.000025229 0.000003811 0.000011503 0.000036406 -0.000001680 0.000020322 -0.000048409 -0.000008161 -0.000024647 -0.000028645 0.000020736 0.000021443 0.000017153 0.000012441 0.000027339 0.000017282 -0.000022105 -0.000011846 0.000001818 -0.000011337 0.000002099 -0.000006561 0.000012956 -0.000000117 0.000002465 -0.000027572 -0.000059836 -0.000005635 0.000001951 -0.000000996 0.000002009 0.000001433 0.000001589 0.000006572 0.000005906 -0.000011160 0.000000003 0.000005567 0.000007521 0.000003692 0.000002870 -0.000008256 -0.000001330 -0.000015175 0.000012305 0.000001300 -0.000002210 0.000000103 0.000001788 -0.000000109 0.000004135 -0.000002363 -0.000006449 -0.000002965 -0.000001982 -0.000000558 0.000002146 0.000011089 0.000009939 0.000008206 -0.000007136 0.000009660 0.000010653 -0.000000523 -0.000004167 -0.000001901 0.000004013 0.000000783 0.000005260 0.000003115 -0.000003443 0.000001445 0.000005187 -0.000018322 0.000007902 -0.000006659 0.000004095 -0.000036898 0.000005895 0.000021690 -0.000007485 308.2068999999998 AuxInfo=1/0/N:23,21,22,8,9,19,20,10,14,15,16,17,11,13,18,12,24,7,4,6,5,3,1,2/E:(2,3)(6,7)(9,10)(11,12)(23,24)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1,24.1/rA:42O1O1O1N2NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;;;s8;s8;s9;s4s10;s12;s11;s11;s14;s15;s5s16s17;s13;s13;s19;s20;s21s22;s3s6s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s19;s20;s21;s22;s23;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000220394 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H18N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2068999999998 0 1 AuxInfo=1/0/N:23,21,22,8,9,19,20,10,14,15,16,17,11,13,18,12,24,7,4,6,5,3,1,2/E:(2,3)(6,7)(9,10)(11,12)(23,24)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1,24.1/rA:42O1O1O1N2NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;;;s8;s8;s9;s4s10;s12;s11;s11;s14;s15;s5s16s17;s13;s13;s19;s20;s21s22;s3s6s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s19;s20;s21;s22;s23;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6676.inp" -scrdir="/scratch/" chk=000220394-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 000220394 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 16 16 16 14 14 14 14 12 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 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 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 0 2 2 2 2 0 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 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| 0.000184 0.000046 0.099765 0.026765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.537110e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1814.4071991060 276 648 276 86 86 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 42 42 42 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 0 0 308.2068999999998 AuxInfo=1/0/N:23,21,22,8,9,19,20,10,14,15,16,17,11,13,18,12,24,7,4,6,5,3,1,2/E:(2,3)(6,7)(9,10)(11,12)(23,24)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1,24.1/rA:42O1O1O1N2NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;;;s8;s8;s9;s4s10;s12;s11;s11;s14;s15;s5s16s17;s13;s13;s19;s20;s21s22;s3s6s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s19;s20;s21;s22;s23;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281165 0.000000 11.923220 12.608094 0.000000 10.214442 10.499312 2.819503 0.000000 1.292408 1.292751 11.679317 9.725964 0.000000 11.201779 11.489179 2.370770 1.383439 10.740698 0.000000 13.135652 13.573874 2.334167 3.619847 12.784207 2.336605 0.000000 7.199620 7.224919 5.950760 3.460476 6.528625 4.662930 6.952403 0.000000 6.527737 6.527108 7.097052 4.760745 5.818884 6.059882 8.335374 1.556145 0.000000 8.714306 8.737831 5.035937 2.406196 8.053832 3.699777 6.006444 1.551460 2.571258 0.000000 5.041205 5.040254 8.161020 5.928538 4.301853 7.145125 9.376931 2.548063 1.517714 3.923211 0.000000 9.581670 9.620798 4.138903 1.322625 8.957628 2.335839 4.669026 2.557420 3.933387 1.519050 5.104981 0.000000 9.903986 9.669830 5.113320 2.513171 9.170793 2.874730 4.990730 3.228241 4.650706 2.601398 5.629444 1.501954 0.000000 4.185132 4.804533 8.260908 6.394266 3.778691 7.567792 9.656463 3.358007 2.554378 4.732966 1.421702 5.802774 6.469653 0.000000 4.804103 4.183267 9.292075 6.876852 3.777818 8.022753 10.291966 3.421987 2.555724 4.784387 1.421235 5.878189 6.085899 2.443481 0.000000 2.778582 3.653833 9.433146 7.635545 2.495259 8.733440 10.764876 4.592964 3.853638 6.048533 2.465282 7.027984 7.551721 1.407425 2.830586 0.000000 3.652741 2.776420 10.357377 8.048305 2.493982 9.134648 11.344302 4.640697 3.854963 6.089536 2.465522 7.091197 7.222305 2.831213 1.407689 2.468928 0.000000 2.380367 2.380318 10.401066 8.363051 1.481143 9.435665 11.543167 5.099225 4.337811 6.606774 2.820710 7.576358 7.865926 2.424680 2.424248 1.412760 1.412386 0.000000 9.903049 9.707814 5.335384 3.186134 9.232114 3.096970 4.850210 3.965630 5.475879 3.730424 6.185632 2.547302 1.424825 6.862740 6.565567 7.777116 7.513440 8.054348 0.000000 10.486459 9.971452 6.241388 3.632232 9.617940 4.000382 5.979794 3.871039 5.028522 3.180843 6.045820 2.539081 1.421521 7.106800 6.269540 8.177435 7.453621 8.310084 2.445739 0.000000 10.480599 10.048129 6.576267 4.545329 9.733076 4.300412 5.727005 5.045331 6.465617 4.922733 7.038582 3.844944 2.466143 7.795931 7.168773 8.579550 8.007827 8.659403 1.412667 2.824137 0.000000 11.039930 10.310465 7.326602 4.866243 10.106638 4.986538 6.704924 4.975012 6.095979 4.522096 6.921657 3.838877 2.463530 8.016739 6.905488 8.949723 7.958887 8.904372 2.823476 1.412137 2.444675 0.000000 11.040922 10.350641 7.476691 5.241572 10.165186 5.115018 6.597577 5.481612 6.744761 5.250602 7.380820 4.354037 2.852150 8.335861 7.334110 9.140595 8.227375 9.073279 2.450891 2.451125 1.414337 1.414596 0.000000 12.025044 12.516302 1.256030 2.416269 11.681543 1.417928 1.398163 5.774428 7.085194 4.817944 8.157504 3.623719 4.292337 8.410779 9.152657 9.567902 10.232904 10.401741 4.395550 5.390189 5.532033 6.346588 6.412097 0.000000 6.871868 7.196045 5.518273 3.367360 6.369897 4.481288 6.638583 1.106805 2.189776 2.181965 2.784407 2.795341 3.577929 3.118908 3.829133 4.294268 4.840319 5.009150 4.012105 4.522467 5.184672 5.591997 5.878063 5.443128 0.000000 7.152456 6.900497 6.541361 3.917486 6.361805 4.932799 7.215733 1.107300 2.188045 2.195152 2.779455 2.804361 2.917441 3.745277 3.207151 4.770840 4.356888 5.001628 3.482631 3.407989 4.336748 4.281918 4.688453 6.175088 1.778526 0.000000 6.855141 7.134787 6.810411 4.768895 6.301635 6.127154 8.312017 2.177973 1.107192 2.778123 2.166068 4.197953 5.196617 2.720398 3.405661 4.103354 4.591634 4.845181 6.085241 5.668502 7.203547 6.858825 7.550272 6.985278 2.528882 3.092132 0.000000 7.142164 6.841652 7.662495 5.171106 6.298968 6.463849 8.779049 2.179827 1.107375 2.786835 2.165220 4.202706 4.764675 3.426187 2.691942 4.605577 4.083647 4.842955 5.749831 4.823690 6.619252 5.837841 6.664856 7.568888 3.094537 2.530997 1.781328 0.000000 8.954769 9.196626 4.625581 2.436876 8.404215 3.815553 5.975468 2.190120 2.816169 1.104794 4.222346 2.132770 3.497358 4.823980 5.292890 6.206614 6.581732 6.947642 4.581568 4.136332 5.860779 5.520530 6.258556 4.672942 2.525826 3.107095 2.567403 3.139419 0.000000 9.160773 8.953460 5.833119 3.177899 8.384753 4.369414 6.645870 2.177805 2.778364 1.109954 4.193761 2.167338 2.847538 5.232536 4.837278 6.530554 6.215328 6.926363 4.161475 2.893973 5.160825 4.208172 5.186053 5.539138 3.090806 2.544929 3.084516 2.533347 1.786086 0.000000 4.842672 5.775072 7.580147 5.996313 4.659837 7.174141 9.157884 3.407505 2.755248 4.584595 2.179323 5.617352 6.495268 1.096082 3.437153 2.167483 3.927285 3.419482 6.914711 7.270819 7.989044 8.303389 8.632403 7.869033 2.956132 4.052307 2.528175 3.756666 4.450312 5.226510 0.000000 5.774394 4.840370 9.466991 6.879985 4.658802 8.004373 10.314680 3.518448 2.757125 4.678105 2.178589 5.754646 5.798268 3.437045 1.096108 3.926683 2.167703 3.419094 6.380902 5.740552 6.865770 6.282335 6.827358 9.223613 4.184158 3.125517 3.721719 2.475077 5.313505 4.498685 4.343078 0.000000 2.433461 3.975725 9.739396 8.200806 2.692265 9.252974 11.162255 5.405110 4.744932 6.815806 3.465770 7.729789 8.326638 2.192421 3.923426 1.093185 3.448622 2.169806 8.471100 9.059604 9.312011 9.855758 9.977320 9.968494 4.940453 5.659433 4.832965 5.571693 6.870734 7.392601 2.525417 5.019505 0.000000 3.973025 2.429453 11.267712 8.866746 2.689733 9.909796 12.127847 5.476451 4.747051 6.879876 3.466209 7.830750 7.797228 3.924013 2.193268 3.448418 1.093161 2.169085 8.042918 7.888365 8.371102 8.230410 8.468602 11.067307 5.758827 5.039934 5.550731 4.804932 7.458541 6.899556 5.020064 2.526607 4.332757 0.000000 9.611719 9.647530 4.820870 3.049799 9.069249 2.853483 4.455143 4.042888 5.589378 3.952799 6.199868 2.758991 2.184909 6.657194 6.720959 7.526369 7.583409 7.935814 1.096714 3.440904 2.175645 3.919606 3.441649 3.968262 3.785185 3.716204 6.100569 6.058766 4.645980 4.627194 6.599708 6.713275 8.102929 8.195980 0.000000 10.697966 10.160807 6.452432 3.824813 9.800788 4.399963 6.420415 3.908378 4.820971 2.996741 5.990830 2.745922 2.180941 7.135807 6.244145 8.286503 7.524268 8.435633 3.440924 1.095943 3.920062 2.174723 3.441478 5.725547 4.724659 3.628662 5.370228 4.432802 3.843078 2.370562 7.281208 5.639676 9.203400 7.972351 4.349863 0.000000 10.662510 10.269573 7.017740 5.276868 9.975819 4.877516 6.004152 5.803856 7.234301 5.825065 7.658334 4.720616 3.455213 8.294543 7.754252 8.956147 8.452802 9.014222 2.175037 3.919684 1.095674 3.439305 2.180245 5.963082 5.790808 5.076017 7.979924 7.477795 6.727427 6.160152 8.492954 7.530856 9.616573 8.780931 2.499285 5.015618 0.000000 11.636418 10.736924 8.229518 5.761881 10.629917 5.921755 7.586042 5.703085 6.649136 5.220267 7.478245 4.712847 3.452544 8.671868 7.330809 9.590846 8.384633 9.442672 3.919108 2.175041 3.438749 1.095638 2.179569 7.258238 6.436808 5.002368 7.428766 6.224155 6.198040 4.703750 9.022840 6.577415 10.547891 8.556439 5.015199 2.499310 4.346802 0.000000 11.633702 10.801003 8.465645 6.318901 10.724283 6.113244 7.417778 6.473036 7.678865 6.314744 8.217809 5.449406 3.947534 9.187144 8.032637 9.901446 8.828973 9.719938 3.443971 3.443933 2.181648 2.181771 1.095385 7.359921 6.871801 5.609680 8.534541 7.554308 7.337188 6.198876 9.552145 7.476832 10.744928 8.955756 4.346193 4.345675 2.514524 2.513216 0.000000 11.481719 11.609618 3.273984 2.103508 10.952161 1.029945 2.496930 4.964233 6.436881 4.073931 7.468794 2.569799 2.518572 7.992795 8.195575 9.102698 9.283174 9.678207 2.492229 3.545955 3.497467 4.307413 4.292296 2.130513 4.874696 5.010136 6.661463 6.760192 4.426067 4.611238 7.719333 8.088073 9.676972 9.973612 2.429435 4.125167 4.055272 5.255922 5.234303 0.000000 13.430251 13.716944 3.259976 3.925020 13.006086 2.554510 1.018073 7.147327 8.588776 6.199083 9.624419 4.758463 4.775884 10.010975 10.426205 11.100005 11.479792 11.773521 4.528964 5.633082 5.198380 6.177830 5.987606 2.143152 6.926605 7.267522 8.681459 8.954780 6.329155 6.737919 9.609598 10.364387 11.561236 12.195031 4.278904 6.153095 5.441817 7.021223 6.723446 2.290489 0.000000 13.804552 14.357400 2.540163 4.454013 13.521406 3.260812 1.016720 7.795470 9.136913 6.858349 10.166744 5.587052 5.991571 10.357504 11.140109 11.453633 12.173183 12.299322 5.830994 6.987960 6.692484 7.715657 7.587313 2.062702 7.415438 8.120178 9.035259 9.621409 6.722407 7.526920 9.787037 11.210805 11.783242 12.987960 5.365863 7.397239 6.902078 8.585546 8.380748 3.509366 1.753212 0.000000 C17H18N4O3 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 0 0 308.2068999999998 AuxInfo=1/0/N:23,21,22,8,9,19,20,10,14,15,16,17,11,13,18,12,24,7,4,6,5,3,1,2/E:(2,3)(6,7)(9,10)(11,12)(23,24)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1,24.1/rA:42O1O1O1N2NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;;;s8;s8;s9;s4s10;s12;s11;s11;s14;s15;s5s16s17;s13;s13;s19;s20;s21s22;s3s6s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s19;s20;s21;s22;s23;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3525251 0.0823068 0.0737835 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= 16290 NPrTT= 83994 LenC2= 12754 LenP2D= 39515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.82D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 261 261 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1101.22297919378 -1101.28531891807 -0.062339724293 -1098.95782847688 2.327490441198 -1101.53731222558 -2.579483748706 -1101.67434134298 -0.137029117398 -1101.53943354912 0.134907793856 -1101.75520982565 -0.215776276526 -1101.75734286320 -0.002133037556 -1101.78951385549 -0.032170992285 -1101.79327254176 -0.003758686273 -1101.79346744528 -0.000194903520 -1101.79349484984 -0.000027404555 -1101.79349903392 -0.000004184080 -1101.79330893914 0.000190094772 -1101.79329619430 0.000012744843 -1101.79331083309 -0.000014638792 -1101.79331119965 -0.000000366560 -1101.79331136928 -0.000000169630 -1101.79331145653 -0.000000087249 -1101.79331146461 -0.000000008075 -1101.79331146510 -0.000000000489 -1101.79331146513 -0.000000000031 -1101.79331146516 -0.000000000036 -1101.79331147 23 1.096547216914e+03 -6.197674087821e+03 2.184926360336e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272017. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 6.42D+02 1.41D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 7.65D+02 9.84D+00. 126 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.33D+00 1.41D-01. 126 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.41D-03 4.11D-03. 96 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 2.18D-07 4.39D-05. 15 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 1.67D-11 7.74D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 8.44D-15 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 618 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.295 24.171 257.207 -13.344 8.823 176.707 437.796 56.228 582.843 -42.448 44.310 358.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4163.899S Tue Dec 5 23:17:02 2017 -18.79583 -18.79575 -18.72882 -14.20674 -14.05893 -14.04415 -14.02404 -10.03216 -9.97311 -9.95279 -9.94482 -9.94210 -9.93749 -9.93711 -9.93229 -9.93176 -9.93171 -9.93154 -9.93121 -9.93093 -9.93076 -9.91832 -9.91188 -9.91165 -1.10456 -0.96981 -0.94903 -0.92111 -0.83737 -0.81707 -0.80460 -0.77656 -0.75674 -0.71891 -0.70527 -0.70475 -0.69967 -0.66889 -0.62271 -0.58641 -0.57842 -0.57340 -0.57002 -0.55094 -0.53944 -0.53249 -0.51233 -0.50265 -0.49350 -0.46619 -0.46413 -0.45786 -0.45161 -0.44136 -0.43133 -0.42800 -0.41807 -0.41533 -0.40863 -0.40206 -0.39893 -0.39503 -0.39208 -0.37575 -0.35439 -0.35275 -0.35066 -0.34599 -0.33634 -0.33283 -0.32718 -0.32340 -0.31928 -0.31035 -0.30217 -0.26557 -0.25625 -0.25342 -0.25281 -0.25276 -0.24873 -0.23425 -0.23407 -0.22879 -0.21112 -0.20286 -0.13413 -0.08002 -0.06486 -0.06406 -0.04660 -0.03275 0.01427 0.02955 0.05487 0.06304 0.07207 0.07300 0.07950 0.08894 0.08999 0.09987 0.10088 0.10777 0.11033 0.11914 0.12212 0.12274 0.13009 0.13706 0.14344 0.14515 0.14818 0.15119 0.15500 0.15844 0.16424 0.17315 0.18491 0.19017 0.19440 0.19840 0.20122 0.20476 0.21114 0.21598 0.23848 0.24455 0.24501 0.25126 0.25356 0.26078 0.26855 0.27387 0.27740 0.28641 0.29280 0.29847 0.30425 0.30879 0.31305 0.31662 0.32301 0.32508 0.32888 0.33028 0.33451 0.33749 0.34537 0.35262 0.36001 0.36498 0.36621 0.36837 0.37455 0.37973 0.38065 0.38958 0.39611 0.40340 0.40882 0.41801 0.42055 0.42254 0.43284 0.43539 0.44388 0.45488 0.46010 0.46206 0.46844 0.47994 0.48335 0.48899 0.49460 0.50885 0.51242 0.52482 0.52709 0.54192 0.54682 0.55940 0.56803 0.57379 0.58729 0.58797 0.59992 0.60142 0.60275 0.60763 0.62595 0.63247 0.64703 0.65305 0.67551 0.68083 0.68399 0.68964 0.71745 0.72454 0.72846 0.73654 0.74285 0.76354 0.79118 0.80815 0.81964 0.83134 0.85296 0.85490 0.86508 0.87631 0.88904 0.89207 0.90036 0.91131 0.91868 0.93102 0.94158 0.95660 0.96939 0.99731 1.00171 1.01322 1.02626 1.03153 1.05095 1.06992 1.07916 1.09300 1.09884 1.11847 1.13924 1.16189 1.17391 1.18342 1.20026 1.23346 1.25513 1.27177 1.29986 1.32818 1.34956 1.35982 1.39670 1.43438 1.46782 1.49416 1.50383 1.54555 1.65350 1.74121 22.27055 22.33103 22.35075 22.49334 22.51607 22.52897 22.55039 22.56171 22.59721 22.62010 22.64211 22.65590 22.66172 22.67445 22.68977 22.75091 22.75435 31.34681 31.42325 31.43833 31.52599 41.45280 41.54367 41.55608 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 41 42 O O O N N N N C 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 -0.212178 -0.213849 -0.250705 0.061880 0.027199 -0.411007 -0.649580 -0.388782 -0.552141 -0.470311 0.520743 -0.018325 0.300847 -0.376726 -0.388389 -0.359150 -0.356960 0.365305 -0.402442 -0.393985 -0.230654 -0.226341 -0.235371 0.291804 0.234653 0.225304 0.220863 0.208267 0.244850 0.198930 0.250081 0.245087 0.284601 0.283456 0.278123 0.241426 0.235883 0.233180 0.237106 0.300202 0.303099 0.344009 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 23 24 O O O N N N N C C C C C C C C C C C C C C C C C -0.212178 -0.213849 -0.250705 0.061880 0.027199 -0.110805 -0.002472 0.071175 -0.123010 -0.026532 0.520743 -0.018325 0.300847 -0.126645 -0.143303 -0.074549 -0.073503 0.365305 -0.124319 -0.152559 0.005228 0.006839 0.001735 0.291804 0.00000 -2.82396137e+00 2.21970742e+00 4.56430081e-01 2.84294565e+02 2.41705727e+01 2.57206569e+02 -1.33441783e+01 8.82262760e+00 1.76706861e+02 -12.3878 -4.9977 -0.0009 -0.0009 -0.0008 2.0351 4.8239 12.0643 21.7583 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.7040 11.9600 21.7251 35.6743 37.2562 46.1708 57.3826 66.4671 70.2333 95.6272 114.0601 152.0383 181.0976 198.6833 207.4416 210.6860 245.7403 294.1532 295.4329 336.7489 343.3242 370.8117 399.3654 401.8398 407.4700 446.1383 451.9101 490.0162 506.5969 514.1896 516.4933 582.3767 600.6991 615.1360 627.6698 629.0891 637.8727 667.9984 672.5678 708.9178 712.0004 731.6068 736.7376 756.5114 768.9547 785.8078 821.9888 847.0645 855.3452 863.9900 864.9720 930.7731 934.4030 985.1388 985.3672 988.4258 994.3279 1002.4372 1004.7393 1009.5838 1018.2586 1026.2608 1038.3676 1046.3705 1068.8467 1080.5414 1093.0666 1111.0733 1134.3971 1152.9772 1175.2034 1180.0524 1191.3670 1218.1032 1222.8197 1242.4272 1254.1088 1278.9483 1281.5389 1300.0017 1302.7950 1313.4916 1319.8901 1337.3264 1363.3651 1369.9629 1402.5964 1419.4563 1429.5301 1451.4038 1467.7026 1477.7360 1479.9494 1484.6048 1487.0673 1571.1959 1584.1553 1594.6085 1603.9353 1605.5998 1607.5795 1681.7663 2964.5173 2980.2711 2990.7813 3028.0938 3049.2603 3069.1711 3123.7587 3128.7107 3135.2036 3138.5636 3141.0558 3150.6598 3167.4357 3180.7678 3183.1694 3388.8740 3537.2786 3695.3178 6.1317 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