Gaussian 09 GINC-KIMIK2029 CBGUSER 000210148 EM64L-G09RevD.01 11-Nov-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 260.2053999999998 0 1 AuxInfo=1/0/N:17,15,16,7,8,20,12,13,18,5,6,21,9,19,10,14,11,4,3,2,1/E:(2,3)(4,5)(7,8)(10,11)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:41O1NN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s4;s9;s1s2;s10;s10;s11;s12;s13;s15s16;s14;s3s14;s18;s3s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12690.inp" -scrdir="/scratch/" chk=000210148.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 000210148 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 16 14 14 12 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 2 2 0 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 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 (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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 11 4 11 32 19 21 5 6 9 7 22 23 8 24 25 8 26 27 28 29 10 30 31 12 13 14 15 33 16 34 18 19 17 35 17 36 37 20 38 39 21 40 41 1.2215 1.4991 1.3907 1.0169 1.3559 1.3596 1.5534 1.5519 1.5466 1.5362 1.1037 1.1051 1.5371 1.1017 1.1055 1.5429 1.1027 1.1036 1.1031 1.1028 1.5019 1.1182 1.1081 1.4045 1.4037 1.4992 1.3966 1.0896 1.3976 1.0873 1.3994 1.4097 1.3988 1.0891 1.3981 1.0887 1.0874 1.3973 1.0909 1.0986 1.4048 1.0875 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 4 4 11 19 2 2 2 5 5 6 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 4 4 4 10 10 30 9 9 12 1 1 2 10 10 15 10 10 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 20 3 3 14 18 18 21 3 3 20 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 11 32 32 21 5 6 9 6 9 9 7 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 10 30 31 30 31 31 12 13 13 2 14 14 15 33 33 16 34 34 18 19 19 17 35 35 17 36 36 16 37 37 20 38 38 14 39 39 21 40 40 20 41 41 123.2673 116.4555 120.209 118.2361 109.7205 108.3104 109.9666 104.5609 111.1326 112.9776 106.3424 110.4341 111.6437 110.72 112.4011 105.3777 106.3977 112.8085 109.5627 112.4635 110.3948 105.2474 107.3554 110.907 110.6543 111.1903 110.5678 106.2106 107.2235 110.8909 110.8803 110.5928 111.1354 106.1691 113.6608 108.1274 109.4109 110.0525 110.3498 104.8451 119.9744 120.6256 119.3965 122.7143 122.7757 114.5083 120.2166 119.7177 120.0639 120.1461 120.1518 119.7009 121.8717 119.1575 118.9263 120.2301 119.8527 119.917 120.2882 119.7999 119.9116 119.719 120.1146 120.1657 119.0847 120.4952 120.4177 122.3039 116.5782 121.1173 118.7181 120.7877 120.4935 122.7202 115.8947 121.3848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 11 11 11 32 32 32 4 4 32 32 21 21 19 19 2 2 2 6 6 6 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 5 5 5 6 6 6 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 4 4 30 30 31 31 9 9 13 13 9 9 12 12 1 1 2 2 10 10 33 33 10 10 34 34 11 11 19 19 11 11 18 18 12 12 35 35 13 13 36 36 14 14 38 38 18 18 40 40 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 4 4 4 4 4 4 11 11 11 11 19 19 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 5 6 9 5 6 9 1 14 1 14 14 39 20 41 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 10 30 31 10 30 31 10 30 31 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 12 13 12 13 12 13 15 33 15 33 16 34 16 34 18 19 18 19 17 35 17 35 17 36 17 36 20 38 20 38 3 39 3 39 16 37 16 37 15 37 15 37 21 40 21 40 3 41 3 41 -64.1607 -177.7348 58.3675 118.8435 5.2693 -118.6284 -0.6623 179.7982 176.2254 -3.314 -0.8457 178.8652 -0.001 -179.8029 -88.4065 151.4143 34.5233 27.5648 -92.6143 150.4947 149.76 29.5809 -87.3101 89.2881 -34.4801 -151.3657 -27.6597 -151.4279 91.6865 -148.6392 87.5926 -29.293 58.7728 -63.7301 -177.3829 -179.5372 57.9599 -55.6929 -62.3658 175.1313 61.4785 -17.1623 -138.8161 103.5791 102.8316 -18.8223 -136.4271 -139.6148 98.7314 -18.8734 17.39 -103.4384 138.8761 141.3725 20.544 -97.1414 -101.4121 137.7594 20.0739 -0.1271 120.8898 -121.4527 121.3493 -117.6339 0.0237 -120.9231 0.0938 117.7514 -93.8583 86.8266 27.5771 -151.738 142.8086 -36.5065 -179.9535 -0.4531 -0.63 178.8705 179.9171 0.3114 0.598 -179.0076 122.603 -54.9424 -57.8578 124.5968 0.202 -179.9912 -179.2967 0.5102 -0.1387 -179.9499 179.4688 -0.3425 -178.4166 1.0193 -0.8656 178.5702 178.9088 -0.7892 1.2904 -178.4076 0.2618 179.959 -179.5449 0.1524 -0.2936 -179.9906 179.5175 -0.1796 0.0751 179.774 -179.3611 0.3377 0.381 -179.8277 -179.3188 0.4725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12470 LenP2D= 39968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.75D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00333 0.00442 0.00459 0.00654 0.00820 0.01234 0.01520 0.01619 0.01932 0.02020 0.02051 0.02055 0.02066 0.02070 0.02083 0.02087 0.02104 0.02106 0.02109 0.02115 0.02116 0.02117 0.02120 0.02141 0.02204 0.02256 0.04019 0.04090 0.04263 0.04707 0.04843 0.04886 0.05110 0.05268 0.05397 0.05448 0.05564 0.05675 0.07143 0.07175 0.07184 0.07243 0.08840 0.09215 0.09424 0.09650 0.11343 0.12979 0.13139 0.15091 0.15421 0.15947 0.15998 0.15999 0.15999 0.16000 0.16006 0.16008 0.16027 0.18674 0.20464 0.21972 0.22000 0.22004 0.22277 0.22639 0.22951 0.23183 0.23568 0.23717 0.24280 0.25571 0.25882 0.26298 0.27156 0.27531 0.28245 0.28712 0.29731 0.31724 0.31868 0.32798 0.33016 0.33124 0.33192 0.33265 0.33318 0.33346 0.33379 0.33488 0.33534 0.33857 0.34012 0.34592 0.34719 0.34913 0.34965 0.35055 0.35111 0.35122 0.35173 0.40971 0.41609 0.41650 0.43669 0.44337 0.44802 0.45185 0.45301 0.45637 0.45947 0.46244 0.47538 0.51495 0.52737 0.81013 RFO step: Lambda=-3.28920772D-08. 1 2 0.00064941 0.00000014 0.00000012 0.00000007 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 A71 A72 A73 A74 A75 A76 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.40928 2.82135 2.61122 1.93148 2.57661 2.58489 2.94393 2.93832 2.95780 2.93759 2.09216 2.08128 2.94155 2.09013 2.08953 2.96367 2.08707 2.08707 2.08969 2.08703 2.87408 2.08749 2.09201 2.68383 2.68319 2.85312 2.67054 2.07272 2.67064 2.07400 2.67964 2.68455 2.67268 2.07120 2.67284 2.07149 2.07091 2.66786 2.07216 2.06915 2.67188 2.06807 2.07103 2.18111 2.03150 2.05649 2.04657 1.91771 1.86763 1.94124 1.77430 1.95698 1.99730 1.83813 1.88146 1.94816 1.93204 1.98306 1.87914 1.83824 1.97236 1.88212 1.98158 1.92298 1.86497 1.84865 1.94204 1.92681 1.95378 1.92635 1.86727 1.84298 1.93617 1.93947 1.92748 1.95810 1.86116 1.99942 1.86975 1.86209 1.92269 1.92617 1.87875 2.10160 2.11819 2.06336 2.15151 2.11197 2.01968 2.11128 2.07889 2.09287 2.11251 2.08379 2.08681 2.16473 2.06188 2.05605 2.09773 2.09063 2.09480 2.09657 2.09237 2.09421 2.08484 2.09941 2.09888 2.07926 2.11156 2.09176 2.16121 2.03995 2.08197 2.07172 2.11366 2.09774 2.15139 2.02123 2.11052 -1.07469 -2.98742 1.10270 2.25110 0.33836 -1.85470 -0.02836 3.12017 2.92664 -0.20801 -0.01023 3.12064 -0.00508 -3.13652 -1.30499 2.91493 0.85470 0.66881 -1.39446 2.82850 2.80992 0.74665 -1.31358 1.33433 -0.83834 -2.89566 -0.67671 -2.84938 1.37648 -2.78991 1.32060 -0.73672 0.96562 -1.17250 3.10256 3.12076 0.98264 -1.02550 -1.15334 2.99172 0.98359 -0.41141 -2.53850 1.67409 1.61755 -0.50954 -2.58014 -2.54879 1.60730 -0.46329 0.43121 -1.65732 2.55850 2.59807 0.50955 -1.55782 -1.59416 2.60050 0.53313 -0.01145 2.08280 -2.12669 2.10810 -2.08084 -0.00713 -2.09725 -0.00300 2.07070 -1.59534 1.53740 0.51382 -2.63662 2.58605 -0.56439 3.12129 -0.03818 -0.01172 3.11199 -3.12256 0.03195 0.01037 -3.11830 2.67343 -0.43255 -0.47494 2.70227 0.00414 3.13697 -3.11943 0.01340 -0.00142 -3.13394 3.12723 -0.00529 -3.12135 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0.00009 0.00009 0.00007 0.00008 0.00007 0.00001 0.00002 -0.00002 0.00000 -0.00005 -0.00003 0.00000 0.00002 -0.00002 0.00009 -0.00004 0.00007 0.00000 0.00006 -0.00003 -0.00001 -0.00001 0.00004 0.00009 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00006 -0.00002 -0.00002 -0.00002 -0.00003 0.00006 -0.00003 -0.00001 0.00003 0.00001 0.00012 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00000 -0.00001 -0.00005 0.00000 0.00000 0.00015 0.00003 -0.00008 0.00001 0.00003 0.00001 -0.00002 0.00014 -0.00008 -0.00007 0.00005 0.00012 -0.00002 -0.00008 -0.00002 -0.00005 0.00003 -0.00002 0.00008 0.00002 -0.00005 -0.00006 0.00003 -0.00002 0.00000 -0.00008 0.00006 0.00001 0.00007 -0.00005 -0.00001 0.00005 -0.00008 0.00002 -0.00001 -0.00010 -0.00010 0.00009 0.00008 0.00004 0.00000 0.00004 -0.00005 0.00004 -0.00012 0.00008 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00007 -0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00012 -0.00014 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00003 -0.00002 0.00005 -0.00016 -0.00034 -0.00026 -0.00082 -0.00100 -0.00091 -0.00020 0.00022 0.00047 0.00089 0.00010 -0.00016 -0.00001 -0.00012 -0.00045 -0.00044 -0.00045 -0.00036 -0.00035 -0.00036 -0.00039 -0.00039 -0.00039 0.00046 0.00043 0.00046 0.00037 0.00033 0.00036 0.00040 0.00037 0.00040 -0.00022 -0.00025 -0.00020 -0.00025 -0.00028 -0.00023 -0.00017 -0.00020 -0.00015 0.00025 0.00034 0.00034 0.00038 0.00047 0.00048 0.00025 0.00034 0.00034 -0.00022 -0.00030 -0.00028 -0.00021 -0.00029 -0.00027 -0.00031 -0.00039 -0.00037 -0.00001 0.00000 0.00000 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00026 -0.00024 -0.00033 -0.00031 -0.00018 -0.00016 0.00012 -0.00009 0.00010 -0.00011 -0.00003 -0.00007 -0.00001 -0.00005 0.00010 0.00004 -0.00031 -0.00036 -0.00014 -0.00013 0.00008 0.00008 -0.00005 -0.00002 -0.00001 0.00002 0.00009 0.00001 0.00014 0.00007 -0.00011 0.00015 -0.00016 0.00010 0.00008 0.00007 0.00007 0.00007 0.00001 0.00002 -0.00002 -0.00001 -0.00007 -0.00004 0.00000 0.00003 0.00000 0.00011 -0.00003 0.00008 2.40927 2.82141 2.61119 1.93146 2.57660 2.58494 2.94402 2.93834 2.95782 2.93759 2.09215 2.08127 2.94158 2.09011 2.08952 2.96373 2.08705 2.08705 2.08967 2.08699 2.87414 2.08746 2.09200 2.68386 2.68320 2.85324 2.67055 2.07271 2.67065 2.07399 2.67961 2.68455 2.67268 2.07119 2.67284 2.07149 2.07090 2.66791 2.07215 2.06913 2.67184 2.06806 2.07103 2.18125 2.03153 2.05641 2.04658 1.91774 1.86764 1.94122 1.77444 1.95690 1.99723 1.83818 1.88158 1.94814 1.93196 1.98304 1.87910 1.83828 1.97234 1.88220 1.98160 1.92293 1.86491 1.84868 1.94203 1.92681 1.95370 1.92641 1.86728 1.84306 1.93612 1.93946 1.92753 1.95802 1.86118 1.99941 1.86965 1.86199 1.92278 1.92625 1.87879 2.10161 2.11823 2.06332 2.15154 2.11186 2.01976 2.11131 2.07889 2.09285 2.11253 2.08380 2.08678 2.16479 2.06183 2.05604 2.09773 2.09062 2.09480 2.09658 2.09236 2.09421 2.08482 2.09942 2.09888 2.07927 2.11169 2.09162 2.16123 2.03994 2.08197 2.07173 2.11362 2.09776 2.15136 2.02121 2.11057 -1.07485 -2.98777 1.10244 2.25028 0.33736 -1.85561 -0.02856 3.12039 2.92711 -0.20712 -0.01014 3.12048 -0.00509 -3.13664 -1.30544 2.91448 0.85425 0.66845 -1.39481 2.82814 2.80952 0.74626 -1.31397 1.33480 -0.83791 -2.89520 -0.67634 -2.84905 1.37685 -2.78951 1.32097 -0.73632 0.96540 -1.17275 3.10235 3.12050 0.98235 -1.02573 -1.15352 2.99152 0.98344 -0.41116 -2.53816 1.67443 1.61793 -0.50907 -2.57967 -2.54854 1.60764 -0.46295 0.43099 -1.65761 2.55822 2.59786 0.50926 -1.55810 -1.59447 2.60011 0.53276 -0.01147 2.08280 -2.12669 2.10804 -2.08089 -0.00718 -2.09732 -0.00305 2.07065 -1.59560 1.53716 0.51349 -2.63693 2.58587 -0.56455 3.12141 -0.03827 -0.01162 3.11188 -3.12259 0.03189 0.01036 -3.11835 2.67352 -0.43251 -0.47524 2.70191 0.00400 3.13683 -3.11935 0.01348 -0.00147 -3.13396 3.12722 -0.00527 -3.12126 -0.01724 -0.01512 3.08890 3.12857 -0.00179 0.02029 -3.11007 0.00514 3.13529 -3.12767 0.00248 -0.00639 -3.13655 3.12609 -0.00406 0.00143 3.13080 -3.10303 0.02634 0.00930 3.14035 -3.12018 0.01087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.002336 0.000649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.234846e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 11 4 11 32 19 21 5 6 9 7 22 23 8 24 25 8 26 27 28 29 10 30 31 12 13 14 15 33 16 34 18 19 17 35 17 36 37 20 38 39 21 40 41 1.2749 1.493 1.3818 1.0221 1.3635 1.3679 1.5579 1.5549 1.5652 1.5545 1.1071 1.1014 1.5566 1.1061 1.1057 1.5683 1.1044 1.1044 1.1058 1.1044 1.5209 1.1047 1.107 1.4202 1.4199 1.5098 1.4132 1.0968 1.4132 1.0975 1.418 1.4206 1.4143 1.096 1.4144 1.0962 1.0959 1.4118 1.0965 1.0949 1.4139 1.0944 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 A76 4 4 11 19 2 2 2 5 5 6 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 4 4 4 10 10 30 9 9 12 1 1 2 10 10 15 10 10 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 20 3 3 14 18 18 21 3 3 20 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 11 32 32 21 5 6 9 6 9 9 7 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 10 30 31 30 31 31 12 13 13 2 14 14 15 33 33 16 34 34 18 19 19 17 35 35 17 36 36 16 37 37 20 38 38 14 39 39 21 40 40 20 41 41 124.9682 116.3961 117.8282 117.2596 109.8768 107.0073 111.2246 101.6597 112.1266 114.4369 105.3169 107.7997 111.6215 110.6976 113.6208 107.667 105.3236 113.0079 107.8374 113.5364 110.1788 106.8549 105.9199 111.271 110.398 111.9433 110.3716 106.987 105.5952 110.9343 111.1235 110.4365 112.191 106.6369 114.5583 107.1288 106.69 110.1621 110.3613 107.6443 120.413 121.3632 118.2219 123.2722 121.0072 115.7194 120.9676 119.1119 119.9126 121.038 119.3924 119.5655 124.0297 118.1371 117.8032 120.1911 119.7841 120.023 120.1248 119.8839 119.9893 119.4526 120.2872 120.2569 119.1327 120.9835 119.849 123.8283 116.8806 119.2883 118.7008 121.1037 120.1918 123.2654 115.8082 120.9239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 11 11 11 32 32 32 4 4 32 32 21 21 19 19 2 2 2 6 6 6 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 5 5 5 6 6 6 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 4 4 30 30 31 31 9 9 13 13 9 9 12 12 1 1 2 2 10 10 33 33 10 10 34 34 11 11 19 19 11 11 18 18 12 12 35 35 13 13 36 36 14 14 38 38 18 18 40 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 4 4 4 4 4 4 11 11 11 11 19 19 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 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-0.6561 119.3355 -121.8502 120.7853 -119.2231 -0.4088 -120.1637 -0.1721 118.6422 -91.4065 88.0864 29.4397 -151.0674 148.1697 -32.3374 178.8368 -2.1877 -0.6718 178.3037 -178.9095 1.8307 0.5942 -178.6656 153.1761 -24.7833 -27.2118 154.8288 0.2372 179.7349 -178.7301 0.7675 -0.0814 -179.5617 179.1771 -0.3031 -178.8399 -0.9884 -0.8742 176.9773 179.2602 -0.1115 1.172 -178.1997 0.2901 179.6347 -179.2064 0.1382 -0.367 -179.7118 179.1127 -0.2321 0.0859 179.3841 -177.7905 1.5077 0.5332 179.9226 -178.7716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 AuxInfo=1/0/N:17,15,16,7,8,20,12,13,18,5,6,21,9,19,10,14,11,4,3,2,1/E:(2,3)(4,5)(7,8)(10,11)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:41O1NN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s4;s9;s1s2;s10;s10;s11;s12;s13;s15s16;s14;s3s14;s18;s3s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293965 0.000000 4.339394 4.708934 0.000000 2.882057 1.499062 6.128053 0.000000 3.113882 2.496314 6.866522 1.553359 0.000000 4.375583 2.473336 7.060944 1.551918 2.456319 0.000000 4.360030 3.202492 7.576123 2.472993 1.536194 2.479470 0.000000 4.994673 3.191143 7.686675 2.473436 2.480859 1.537080 1.542946 0.000000 3.009777 2.494515 6.438815 1.546619 2.556807 2.583493 3.794271 3.807050 0.000000 3.759849 2.991677 6.241016 2.551893 3.913910 3.114737 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4.056389 3.088664 4.839912 4.790346 4.003692 4.771451 4.830619 6.121334 6.084994 7.098042 3.846901 4.294139 0.000000 5.098535 3.389929 8.240416 2.166481 2.773580 1.105733 3.000028 2.198433 2.715484 3.354367 4.654281 4.644670 3.304636 5.832537 5.601176 4.550295 5.566986 6.076674 7.064107 7.434461 8.374896 2.693067 3.829310 1.776289 0.000000 5.055793 4.121395 8.266943 3.386024 2.209505 3.259925 1.104428 2.230215 4.618431 5.886445 4.860008 6.839896 6.442573 5.926757 8.079035 7.745610 8.483055 6.067506 7.151801 7.367195 8.336245 2.403487 2.810045 4.258228 3.476800 0.000000 4.021747 3.076252 6.652070 3.029347 2.198415 3.240775 1.104432 2.210262 4.495862 5.599528 3.600572 6.241772 6.371799 4.397415 7.439430 7.550160 8.027607 4.419012 5.639610 5.664379 6.636525 3.064570 2.426692 4.011311 3.954425 1.775457 0.000000 5.048926 3.029562 7.045674 3.027413 3.239521 2.208141 2.212128 1.105817 4.515687 5.116222 4.157812 5.865659 5.447358 4.736004 6.768188 6.409637 7.013673 4.339125 6.153813 5.536674 6.760745 3.971887 3.984697 2.448419 3.070014 2.960235 2.338886 0.000000 5.928372 4.088192 8.594810 3.388967 3.272714 2.209480 2.233309 1.104407 4.644392 5.422744 5.298346 6.494837 5.511482 6.188960 7.454402 6.614383 7.510455 6.007006 7.574820 7.265238 8.436912 3.515460 4.261667 2.793684 2.398723 2.398159 2.957887 1.772529 0.000000 2.518983 2.796720 6.335103 2.165312 2.764712 3.534646 4.234029 4.592678 1.104654 2.165997 2.942199 2.689021 3.423282 4.360133 4.082554 4.600903 4.868786 5.417922 4.992063 6.703804 7.048767 2.871375 2.737173 4.027440 3.702683 4.949868 4.705129 5.181034 5.420914 0.000000 4.074693 3.447423 7.787718 2.161175 2.778506 2.801369 4.028395 4.044186 1.107045 2.170327 4.181504 3.410008 2.723451 5.599422 4.596547 4.112160 4.882133 6.378051 6.475085 7.737126 8.313742 2.411934 3.337437 3.373597 2.447085 4.549765 4.847818 4.866552 4.577342 1.785259 0.000000 3.221987 1.022093 4.874193 2.151866 3.287527 2.500267 3.484934 3.023627 3.167911 3.287901 2.067038 3.496031 4.038048 2.565566 4.356822 4.805108 4.944715 2.627282 3.886566 3.949064 4.866557 4.195235 3.628099 2.293025 3.537800 4.579442 3.472847 2.751259 4.047105 3.631602 4.053919 0.000000 2.919277 3.143032 4.955440 3.527384 4.669658 4.666409 5.838951 5.835014 2.746927 2.176193 2.896895 1.096836 3.431096 3.605631 2.178555 3.917139 3.443630 4.695382 3.827506 5.672260 5.737963 5.120716 4.570259 4.587635 5.127314 6.788837 6.034624 6.026462 6.786068 2.468246 3.722242 3.527071 0.000000 5.784251 4.400606 8.582339 3.500751 4.692665 3.181864 5.451355 4.693885 2.771564 2.179504 5.435795 3.433743 1.097514 6.511994 3.916545 2.175412 3.441461 6.974190 7.447238 8.201029 8.892002 4.535542 5.466061 2.953943 2.708560 6.059597 6.272891 5.280006 5.002913 3.757984 2.529026 4.438418 4.339986 0.000000 5.285113 5.015646 5.785664 5.509462 6.893190 6.195888 7.878880 7.490242 4.728446 3.454299 4.962957 2.176504 3.915119 5.121398 1.096031 3.438116 2.180091 5.845417 5.122346 6.446524 6.384722 7.324900 6.960958 5.699602 6.604438 8.875838 8.084753 7.510988 8.347603 4.777373 5.541011 4.933375 2.504626 5.012487 0.000000 7.273498 5.889686 9.094704 5.493214 6.908570 5.171744 7.597129 6.641744 4.741031 3.455454 6.770751 3.916608 2.177753 7.465178 3.438014 1.096187 2.179934 7.802711 8.194854 8.763329 9.331252 6.926171 7.579467 4.493178 4.964616 8.331285 8.266544 6.930184 6.976603 5.552983 4.816712 5.626662 5.013186 2.500950 4.346706 0.000000 7.090454 6.138111 7.915309 6.272750 7.787531 6.401916 8.605794 7.827498 5.471836 3.951094 6.594267 3.445183 3.444511 6.906902 2.182800 2.182552 1.095880 7.327051 7.252843 7.997129 8.241668 8.044045 8.180446 5.668941 6.550566 9.520251 9.027765 7.898763 8.433802 5.943807 5.958286 5.834400 4.349976 4.346918 2.515409 2.514515 0.000000 4.043327 2.724638 3.939701 4.057675 4.649812 4.330617 4.358930 4.129316 5.227781 5.408456 2.844547 5.304654 6.188802 2.194089 5.986875 6.785888 6.695344 1.096537 3.437838 2.176346 3.428003 5.723939 4.694851 4.151695 5.435167 5.378171 3.772075 3.362631 5.090245 5.453947 6.131084 2.205702 5.069771 6.615640 6.263035 7.576512 7.428030 0.000000 2.580846 3.997228 2.099522 5.123573 5.617213 6.414498 6.416115 6.878307 5.231432 5.343640 2.694671 4.473936 6.657615 2.176903 5.207330 7.175655 6.550339 3.425185 1.094945 3.862745 3.313974 6.445355 4.975564 6.494379 7.234071 7.369036 6.002008 6.719615 7.980556 4.630584 6.273780 4.395695 3.485563 7.445778 4.968022 8.249721 7.263540 4.350699 0.000000 5.814205 5.058402 3.425629 6.491438 7.094783 6.794243 6.800609 6.587256 7.483642 7.418911 4.765820 6.945288 8.181541 3.442184 7.289362 8.479618 8.061015 2.187927 3.861642 1.094375 2.180153 8.184177 6.975902 6.455297 7.893823 7.765176 6.068454 5.704587 7.474323 7.583817 8.472783 4.514261 6.605202 8.767569 7.220671 9.249668 8.554371 2.523039 4.955941 0.000000 6.068766 6.181672 2.092235 7.668398 8.274411 8.368297 8.363104 8.413411 8.310707 8.149202 5.381015 7.296459 9.111272 3.876479 7.519768 9.295970 8.552791 3.434420 3.306450 2.189254 1.095943 9.328654 7.884877 8.091894 9.424350 9.354375 7.630236 7.709781 9.419588 8.119267 9.393734 5.899255 6.699523 9.892178 7.113187 10.186274 8.950537 4.348919 4.184108 2.527487 0.000000 0.3665855 0.2403186 0.1736598 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= 247 247 247 247 247 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12452 LenP2D= 39830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.71D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 247 247 247 247 247 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -881.087067691452 -881.092101466252 -0.005033774800 -881.300650015317 -0.208548549064 -880.445197551677 0.855452463639 -881.377997527499 -0.932799975822 -881.454170701781 -0.076173174282 -881.460672947748 -0.006502245967 -881.461061489141 -0.000388541393 -881.461214595131 -0.000153105990 -881.461224552989 -0.000009957858 -881.461149633654 0.000074919335 -881.461149065407 0.000000568248 -881.461150383484 -0.000001318077 -881.461150817301 -0.000000433817 -881.461150905801 -0.000000088500 -881.461150912188 -0.000000006387 -881.461150912369 -0.000000000181 -881.461150912432 -0.000000000063 -881.461150912403 0.000000000029 -881.461150912 19 8.777462524099e+02 -5.311617199682e+03 1.921716774204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.74504923e-01 -1.02645558e+00 -1.69829500e+00 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 8 7 7 6 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 1 1 -0.003802077 -0.006360156 0.070683052 -0.002682544 -0.005968157 0.001779541 0.003519626 0.010114437 0.004227898 0.003053939 0.001026220 0.003601156 0.002820914 -0.001805674 0.006878844 -0.003674911 0.002699451 0.001667879 0.004863598 -0.011679397 0.000345993 -0.001748354 -0.005111350 -0.011747454 0.001473226 -0.000202373 0.019031588 -0.000216353 -0.007823880 0.006626043 -0.002121844 0.003148781 -0.066521101 0.004609042 -0.000480851 0.001607106 -0.002496422 -0.000172909 -0.001437583 -0.008561806 0.001507378 0.005873935 0.007451777 0.008428097 0.001451946 -0.009210822 0.001540789 -0.006413543 -0.000913816 0.009233331 -0.003480096 -0.002962199 -0.007027333 -0.005374819 0.001601474 0.002933363 0.002383530 0.007659122 -0.000633934 -0.005515460 0.004512802 0.003800418 -0.001294646 -0.003503477 0.002360930 -0.000437227 -0.001681545 0.002209143 -0.001130657 0.000982386 0.003127655 -0.000664785 0.001338147 -0.000940064 0.002551480 -0.000151719 -0.001618976 0.000538983 0.000963107 -0.000314223 -0.000623505 0.001186136 -0.000285768 -0.001393165 -0.000955564 -0.000159593 -0.001388372 -0.002838908 -0.000542804 -0.008047678 0.000205085 -0.002430966 -0.004922060 0.003185105 0.003407730 -0.002959370 0.002567411 -0.001203983 0.003277488 -0.004195253 -0.004388089 -0.000075759 0.003105599 0.003719269 0.000857669 -0.004373836 0.001370995 -0.002696714 -0.001023365 0.005358562 -0.001945534 -0.001390190 -0.003028238 -0.000792116 0.000714050 -0.001410436 -0.001461681 0.003259347 -0.001763851 -0.003176599 -0.000566889 -0.000633542 0.000115796 0.070683052 0.009741974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -881.474946657830 -881.475004447460 -0.000057789630 -881.474715969157 0.000288478303 -881.474711943192 0.000004025965 -881.474717285633 -0.000005342441 -881.474717229830 0.000000055803 -881.474717365604 -0.000000135775 -881.474717373041 -0.000000007437 -881.474717373393 -0.000000000352 -881.474717373457 -0.000000000064 -881.474717373467 -0.000000000010 -881.474717373 11 8.769417025536e+02 -5.284449901813e+03 1.908579030078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 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 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 -18.736808 -14.031724 -14.008887 -10.008448 -9.955844 -9.948553 -9.944582 -9.941456 -9.937874 -9.931275 -9.912890 -9.905818 -9.904540 -9.904430 -9.904145 -9.903474 -9.900807 -9.900246 -9.897540 -9.894547 -9.891124 -0.949334 -0.874250 -0.854961 -0.776410 -0.763502 -0.744594 -0.710070 -0.702624 -0.671718 -0.658005 -0.649058 -0.607380 -0.594302 -0.582702 -0.551298 -0.543724 -0.531550 -0.517816 -0.503466 -0.490718 -0.460489 -0.456111 -0.447673 -0.435768 -0.425998 -0.410696 -0.406730 -0.405362 -0.393007 -0.382604 -0.374176 -0.371683 -0.369849 -0.364026 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0.25987 0.51602 0.25587 0.51535 0.24717 0.51137 0.20574 0.51318 0.25329 0.51560 0.23866 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 O N N C 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 H H -0.275492 -0.435382 0.000228 0.449827 -0.503874 -0.579900 -0.420241 -0.435574 -0.661205 0.502754 0.148375 -0.399802 -0.404079 0.252278 -0.240446 -0.243006 -0.245707 -0.298011 -0.439966 -0.188627 -0.326322 0.207148 0.276990 0.241474 0.212616 0.208639 0.230020 0.214112 0.216395 0.264521 0.206304 0.311803 0.251493 0.223169 0.228093 0.223661 0.228106 0.237480 0.282885 0.233527 0.245737 0.00000 -8.50161661e-01 -6.58064644e-01 -1.97600724e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1609 -1.6726 -5.0225 5.7178 -124.3500 -120.8585 -125.8167 0.9489 -9.4602 0.3812 -0.6749 2.8165 -2.1416 0.9489 -9.4602 0.3812 -20.9483 26.4411 -10.6229 -17.5599 -21.1428 -63.5704 16.8509 5.6433 -6.6633 9.2098 -4961.6641 -2995.4852 -921.0435 5.5680 -126.9358 13.8149 -87.5055 16.6570 -14.3400 -1391.5888 -932.6091 -689.5258 -116.2021 55.1290 21.1901 0 -881.4747174 5.4E-9 1.317E-5 -0.5017739,2.0940155,-1.5922416,0.7055071,-7.0333947,0.283443 C01 [X(C18H20N2O1)] -0.8501617 -0.6580646 -1.9760072 @ 0.000007783 0.000021779 0.000002421 -0.000004245 0.000042132 0.000029672 -0.000008672 -0.000004773 0.000025340 -0.000004412 -0.000002702 -0.000022365 -0.000000143 -0.000003712 0.000020206 -0.000001129 0.000028788 -0.000010584 0.000009834 -0.000021884 0.000014802 -0.000012853 -0.000009466 -0.000014991 -0.000017245 0.000008755 0.000024676 -0.000004446 -0.000005621 -0.000009912 -0.000023376 -0.000054503 -0.000020429 0.000013621 0.000001607 -0.000009695 -0.000002354 0.000000419 -0.000002937 0.000030488 0.000013327 -0.000008445 0.000001185 0.000006262 -0.000000208 -0.000002648 0.000003880 -0.000008851 0.000003118 0.000009871 -0.000006346 -0.000032495 0.000001810 0.000034720 -0.000007779 0.000015945 0.000004213 0.000027630 0.000009751 0.000010233 0.000005835 -0.000019640 -0.000030437 0.000002619 -0.000010893 0.000000918 -0.000007575 -0.000002564 -0.000003737 -0.000001398 -0.000006867 0.000005940 -0.000000907 -0.000000416 -0.000011815 -0.000002290 0.000008533 -0.000003912 -0.000006508 -0.000002198 0.000006359 -0.000003284 0.000003234 0.000000147 0.000009638 0.000004478 0.000008004 -0.000000537 -0.000014981 -0.000013477 0.000004291 -0.000007354 -0.000004254 0.000009844 -0.000013687 0.000003108 -0.000007960 0.000004934 -0.000001256 0.000003672 0.000006063 -0.000006843 -0.000001581 -0.000000439 0.000000525 0.000003871 0.000000291 -0.000004771 0.000003327 -0.000003693 -0.000004116 0.000016086 0.000000659 -0.000010053 0.000000485 -0.000006598 -0.000000088 0.000000104 -0.000004416 0.000006575 0.000000404 0.000003890 0.000011663 260.2053999999998 AuxInfo=1/0/N:17,15,16,7,8,20,12,13,18,5,6,21,9,19,10,14,11,4,3,2,1/E:(2,3)(4,5)(7,8)(10,11)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:41O1NN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s4;s9;s1s2;s10;s10;s11;s12;s13;s15s16;s14;s3s14;s18;s3s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000210148 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:17,15,16,7,8,20,12,13,18,5,6,21,9,19,10,14,11,4,3,2,1/E:(2,3)(4,5)(7,8)(10,11)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:41O1NN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s4;s9;s1s2;s10;s10;s11;s12;s13;s15s16;s14;s3s14;s18;s3s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28750.inp" -scrdir="/scratch/" chk=000210148-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 000210148 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 16 14 14 12 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 2 2 0 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 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 (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| 0.000441 0.000064 0.078780 0.018941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.929766e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1617.4544847908 250 584 250 75 75 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 41 41 41 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 0 260.2053999999998 AuxInfo=1/0/N:17,15,16,7,8,20,12,13,18,5,6,21,9,19,10,14,11,4,3,2,1/E:(2,3)(4,5)(7,8)(10,11)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:41O1NN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s4;s9;s1s2;s10;s10;s11;s12;s13;s15s16;s14;s3s14;s18;s3s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338337 0.000000 4.235115 4.870998 0.000000 2.941315 1.492993 6.275140 0.000000 3.137811 2.497508 6.853735 1.557859 0.000000 4.420154 2.450458 7.264852 1.554895 2.413237 0.000000 4.185817 3.040456 7.265962 2.474435 1.554504 2.489014 0.000000 4.876689 3.010326 7.512280 2.473857 2.492687 1.556603 1.568306 0.000000 3.166582 2.524060 6.699535 1.565203 2.591065 2.623200 3.873560 3.890098 0.000000 3.909876 3.025820 6.635027 2.596488 3.967248 3.224659 5.048666 4.693529 1.520896 0.000000 1.274934 1.381798 3.799067 2.550120 3.125897 3.785047 3.838371 4.200563 3.170429 3.666458 0.000000 3.727326 3.303718 5.730290 3.459291 4.808747 4.298327 5.903453 5.640564 2.552855 1.420220 3.493356 0.000000 5.280361 4.029983 7.773206 3.442658 4.819483 3.453897 5.690588 5.006762 2.564578 1.419884 4.907168 2.437273 0.000000 2.426558 2.449407 2.456385 3.878432 4.489078 4.847173 4.884908 5.094313 4.546907 4.726081 1.509806 4.233577 5.868782 0.000000 4.986407 4.423931 6.158260 4.700666 6.136237 5.280423 7.119140 6.656582 3.857125 2.465684 4.625987 1.413191 2.819140 5.043400 0.000000 6.236482 4.992144 8.098790 4.689366 6.145404 4.618755 6.944207 6.128726 3.865452 2.466290 5.771924 2.820484 1.413240 6.481358 2.442962 0.000000 6.118431 5.159767 7.371264 5.212131 6.712154 5.418400 7.579091 6.872941 4.375960 2.855219 5.657811 2.451050 2.450350 6.125481 1.414320 1.414404 0.000000 3.691811 2.959077 2.843776 4.427992 5.051386 4.996796 5.029641 4.984196 5.376521 5.475469 2.585818 5.104926 6.403938 1.418005 5.741806 6.926182 6.629896 0.000000 2.885058 3.696881 1.363480 5.025529 5.588732 6.138349 6.150244 6.474050 5.399126 5.461419 2.514072 4.661387 6.682225 1.420602 5.320817 7.162463 6.568222 2.430647 0.000000 4.838034 4.350506 2.447829 5.829296 6.446019 6.348510 6.361902 6.287463 6.708350 6.670943 3.856884 6.116926 7.559305 2.439882 6.541598 7.911147 7.442994 1.411772 2.768089 0.000000 5.011134 5.099881 1.367866 6.582649 7.190809 7.327042 7.330080 7.407357 7.235617 7.135785 4.287141 6.346020 8.136828 2.781112 6.691091 8.413493 7.749253 2.430929 2.332085 1.413901 0.000000 3.890998 3.427203 7.833026 2.169591 1.107125 2.784498 2.204259 3.022979 2.673807 4.140564 4.068563 5.163514 4.843948 5.500651 6.492359 6.241118 6.955735 6.126567 6.530352 7.526824 8.239380 0.000000 2.459718 2.690655 6.341343 2.214579 1.101366 3.394544 2.236401 3.420901 2.985673 4.368298 2.791889 4.954026 5.437861 4.142865 6.333814 6.720500 7.107420 4.896364 5.062919 6.231576 6.811518 1.782929 0.000000 4.848357 2.646915 7.140390 2.232808 3.411527 1.106049 3.433378 2.240849 3.048011 3.112972 4.016358 4.056389 3.088664 4.839912 4.790346 4.003692 4.771451 4.830620 6.121335 6.084995 7.098043 3.846900 4.294138 0.000000 5.098535 3.389928 8.240415 2.166482 2.773580 1.105733 3.000027 2.198432 2.715484 3.354368 4.654282 4.644670 3.304637 5.832537 5.601176 4.550295 5.566986 6.076675 7.064107 7.434460 8.374897 2.693066 3.829309 1.776289 0.000000 5.055793 4.121395 8.266943 3.386024 2.209504 3.259925 1.104427 2.230216 4.618431 5.886444 4.860008 6.839895 6.442573 5.926757 8.079034 7.745609 8.483055 6.067506 7.151801 7.367194 8.336246 2.403487 2.810044 4.258227 3.476799 0.000000 4.021747 3.076252 6.652070 3.029347 2.198415 3.240775 1.104432 2.210262 4.495862 5.599528 3.600572 6.241772 6.371799 4.397415 7.439430 7.550160 8.027607 4.419013 5.639610 5.664379 6.636526 3.064569 2.426691 4.011311 3.954424 1.775457 0.000000 5.048925 3.029561 7.045673 3.027413 3.239520 2.208141 2.212128 1.105817 4.515687 5.116222 4.157812 5.865659 5.447359 4.736003 6.768188 6.409637 7.013674 4.339125 6.153813 5.536674 6.760745 3.971887 3.984696 2.448419 3.070014 2.960234 2.338886 0.000000 5.928371 4.088191 8.594810 3.388968 3.272714 2.209480 2.233309 1.104407 4.644392 5.422744 5.298346 6.494837 5.511483 6.188960 7.454402 6.614383 7.510455 6.007007 7.574820 7.265238 8.436912 3.515460 4.261666 2.793683 2.398722 2.398160 2.957887 1.772529 0.000000 2.518983 2.796721 6.335102 2.165312 2.764712 3.534647 4.234029 4.592678 1.104655 2.165998 2.942200 2.689021 3.423282 4.360133 4.082554 4.600903 4.868786 5.417922 4.992063 6.703804 7.048767 2.871375 2.737173 4.027439 3.702683 4.949868 4.705129 5.181034 5.420914 0.000000 4.074692 3.447423 7.787718 2.161176 2.778505 2.801369 4.028395 4.044186 1.107045 2.170328 4.181505 3.410008 2.723452 5.599422 4.596547 4.112160 4.882133 6.378051 6.475085 7.737126 8.313743 2.411934 3.337436 3.373597 2.447086 4.549765 4.847818 4.866552 4.577342 1.785259 0.000000 3.221986 1.022092 4.874192 2.151865 3.287526 2.500266 3.484934 3.023627 3.167911 3.287900 2.067037 3.496032 4.038049 2.565565 4.356822 4.805108 4.944715 2.627282 3.886566 3.949064 4.866558 4.195234 3.628098 2.293026 3.537800 4.579442 3.472846 2.751259 4.047105 3.631601 4.053919 0.000000 2.919276 3.143032 4.955439 3.527384 4.669657 4.666408 5.838951 5.835014 2.746928 2.176193 2.896895 1.096836 3.431096 3.605631 2.178555 3.917139 3.443630 4.695381 3.827506 5.672260 5.737964 5.120716 4.570259 4.587635 5.127314 6.788837 6.034624 6.026462 6.786068 2.468246 3.722242 3.527071 0.000000 5.784250 4.400606 8.582339 3.500750 4.692664 3.181864 5.451354 4.693884 2.771563 2.179504 5.435795 3.433743 1.097514 6.511993 3.916545 2.175413 3.441461 6.974191 7.447238 8.201029 8.892002 4.535542 5.466060 2.953943 2.708559 6.059597 6.272890 5.280006 5.002913 3.757984 2.529026 4.438418 4.339986 0.000000 5.285112 5.015646 5.785664 5.509462 6.893189 6.195889 7.878880 7.490242 4.728447 3.454298 4.962958 2.176504 3.915119 5.121398 1.096031 3.438116 2.180091 5.845417 5.122346 6.446525 6.384723 7.324900 6.960958 5.699602 6.604438 8.875838 8.084753 7.510989 8.347604 4.777373 5.541011 4.933375 2.504626 5.012488 0.000000 7.273498 5.889686 9.094704 5.493214 6.908570 5.171745 7.597129 6.641744 4.741032 3.455454 6.770751 3.916609 2.177753 7.465178 3.438014 1.096187 2.179934 7.802711 8.194855 8.763330 9.331253 6.926171 7.579467 4.493178 4.964617 8.331285 8.266545 6.930185 6.976603 5.552984 4.816713 5.626662 5.013186 2.500951 4.346706 0.000000 7.090454 6.138111 7.915309 6.272750 7.787531 6.401917 8.605794 7.827498 5.471837 3.951094 6.594268 3.445184 3.444512 6.906902 2.182800 2.182552 1.095881 7.327051 7.252842 7.997129 8.241669 8.044045 8.180446 5.668942 6.550567 9.520251 9.027766 7.898763 8.433802 5.943807 5.958287 5.834401 4.349976 4.346919 2.515409 2.514515 0.000000 4.043327 2.724638 3.939701 4.057674 4.649812 4.330617 4.358930 4.129316 5.227781 5.408455 2.844547 5.304655 6.188803 2.194089 5.986875 6.785888 6.695345 1.096538 3.437839 2.176346 3.428004 5.723939 4.694851 4.151696 5.435167 5.378171 3.772076 3.362631 5.090245 5.453947 6.131085 2.205702 5.069771 6.615640 6.263035 7.576513 7.428030 0.000000 2.580846 3.997229 2.099522 5.123572 5.617213 6.414498 6.416116 6.878307 5.231433 5.343640 2.694671 4.473936 6.657615 2.176903 5.207330 7.175655 6.550338 3.425185 1.094945 3.862745 3.313973 6.445355 4.975564 6.494379 7.234071 7.369036 6.002008 6.719615 7.980556 4.630584 6.273780 4.395695 3.485562 7.445778 4.968022 8.249721 7.263540 4.350698 0.000000 5.814205 5.058402 3.425629 6.491437 7.094783 6.794243 6.800610 6.587255 7.483642 7.418910 4.765820 6.945288 8.181541 3.442185 7.289361 8.479618 8.061015 2.187927 3.861642 1.094375 2.180154 8.184177 6.975902 6.455297 7.893823 7.765176 6.068455 5.704587 7.474323 7.583817 8.472783 4.514261 6.605202 8.767568 7.220672 9.249667 8.554370 2.523038 4.955941 0.000000 6.068766 6.181671 2.092234 7.668397 8.274410 8.368297 8.363104 8.413410 8.310707 8.149202 5.381014 7.296459 9.111272 3.876479 7.519768 9.295969 8.552791 3.434419 3.306449 2.189253 1.095942 9.328653 7.884877 8.091894 9.424350 9.354374 7.630236 7.709780 9.419588 8.119266 9.393734 5.899255 6.699523 9.892178 7.113187 10.186274 8.950537 4.348918 4.184107 2.527487 0.000000 C18H20N2O 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 0 260.2053999999998 AuxInfo=1/0/N:17,15,16,7,8,20,12,13,18,5,6,21,9,19,10,14,11,4,3,2,1/E:(2,3)(4,5)(7,8)(10,11)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:41O1NN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s4;s9;s1s2;s10;s10;s11;s12;s13;s15s16;s14;s3s14;s18;s3s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3665856 0.2403186 0.1736598 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= 13861 NPrTT= 70626 LenC2= 12452 LenP2D= 39830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.71D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 247 247 247 247 247 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -881.115265579876 -881.055601922121 0.059663657755 -881.273004914809 -0.217402992687 -880.789450703796 0.483554211013 -881.442217265571 -0.652766561775 -881.470777795094 -0.028560529522 -881.475023618567 -0.004245823474 -881.475109371409 -0.000085752841 -881.475143548597 -0.000034177189 -881.474736378434 0.000407170164 -881.474736376856 0.000000001578 -881.474737057814 -0.000000680959 -881.474737301207 -0.000000243393 -881.474737334092 -0.000000032886 -881.474737335464 -0.000000001372 -881.474737336300 -0.000000000836 -881.474737336366 -0.000000000066 -881.474737336390 -0.000000000024 -881.474737336 18 8.769416584783e+02 -5.284449954990e+03 1.908579074384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129548. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.46D+02 9.13D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.26D+02 2.03D+00. 123 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 3.52D-01 5.31D-02. 123 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.12D-04 1.19D-03. 77 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 4.47D-08 2.37D-05. 5 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 3.77D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.31D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 577 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.947 24.557 202.623 -5.366 3.052 169.418 383.025 73.150 341.503 -26.545 2.641 366.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4316.800S 2017-11-11T09:58:46.000+01:00 -18.73680 -14.03173 -14.00889 -10.00845 -9.95584 -9.94855 -9.94458 -9.94146 -9.93787 -9.93127 -9.91288 -9.90582 -9.90454 -9.90443 -9.90414 -9.90347 -9.90082 -9.90025 -9.89753 -9.89455 -9.89112 -0.94933 -0.87425 -0.85496 -0.77641 -0.76350 -0.74460 -0.71007 -0.70262 -0.67172 -0.65800 -0.64906 -0.60738 -0.59430 -0.58270 -0.55130 -0.54372 -0.53155 -0.51782 -0.50347 -0.49072 -0.46049 -0.45611 -0.44767 -0.43577 -0.42600 -0.41069 -0.40673 -0.40536 -0.39301 -0.38261 -0.37418 -0.37168 -0.36985 -0.36403 -0.35927 -0.35252 -0.33708 -0.33259 -0.32872 -0.31660 -0.31360 -0.30372 -0.30061 -0.29958 -0.29203 -0.28271 -0.27913 -0.27057 -0.24909 -0.22846 -0.22250 -0.21650 -0.21264 -0.20161 -0.08702 -0.06949 -0.03706 -0.03600 -0.00775 0.03972 0.07656 0.07855 0.08704 0.08781 0.09040 0.09443 0.09823 0.10501 0.11951 0.12270 0.12780 0.13006 0.13359 0.13700 0.13794 0.14219 0.14681 0.15856 0.15966 0.16780 0.16939 0.17811 0.18135 0.18707 0.19127 0.19553 0.20811 0.20919 0.22309 0.22593 0.23066 0.23807 0.24998 0.25356 0.25822 0.26552 0.26850 0.27168 0.27363 0.27556 0.28064 0.28696 0.28955 0.29920 0.30772 0.31120 0.31897 0.32454 0.32740 0.33206 0.33435 0.34619 0.34837 0.34956 0.35599 0.36124 0.36309 0.36637 0.37461 0.37953 0.38226 0.39021 0.39584 0.39931 0.40716 0.40845 0.41349 0.41912 0.42696 0.43013 0.43508 0.44730 0.44989 0.45476 0.46356 0.46603 0.48963 0.49251 0.49869 0.51317 0.53111 0.53994 0.54537 0.55950 0.57254 0.59011 0.59594 0.61004 0.61303 0.62157 0.62214 0.62408 0.63031 0.65369 0.66042 0.66375 0.68082 0.69296 0.70713 0.73305 0.75440 0.77421 0.79034 0.81161 0.83215 0.83813 0.85276 0.87757 0.90116 0.90641 0.91029 0.91781 0.92431 0.94371 0.94889 0.96568 0.98769 1.00232 1.01347 1.01644 1.03292 1.03951 1.04886 1.06673 1.07564 1.09548 1.10931 1.13333 1.14111 1.15916 1.16914 1.18413 1.19396 1.20140 1.20633 1.23501 1.26846 1.28662 1.29234 1.32265 1.34985 1.36692 1.41556 1.48179 1.50996 1.51563 1.54890 1.79436 22.30520 22.34030 22.47043 22.48963 22.55563 22.55864 22.56245 22.59055 22.61508 22.61890 22.64767 22.64843 22.66849 22.68371 22.69637 22.70194 22.71396 22.78731 31.50672 31.53445 41.59667 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 O N N C 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 H H -0.275511 -0.435400 0.000257 0.449732 -0.503867 -0.579782 -0.420259 -0.435730 -0.660930 0.502623 0.148429 -0.399787 -0.404005 0.252152 -0.240433 -0.243032 -0.245695 -0.297936 -0.439978 -0.188592 -0.326374 0.207170 0.277009 0.241452 0.212596 0.208651 0.230043 0.214148 0.216426 0.264459 0.206239 0.311819 0.251492 0.223137 0.228087 0.223669 0.228103 0.237467 0.282872 0.233531 0.245748 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 O N N C C C C C C C C C C C C C C C C C C -0.275511 -0.123581 0.000257 0.449732 -0.019688 -0.125733 0.018434 -0.005156 -0.190233 0.502623 0.148429 -0.148296 -0.180869 0.252152 -0.012346 -0.019363 -0.017592 -0.060469 -0.157106 0.044940 -0.080626 0.00000 7.69677072e-01 7.39369748e-01 -1.98026290e+00 2.22947248e+02 2.45574166e+01 2.02622727e+02 -5.36599448e+00 3.05247030e+00 1.69418189e+02 -4.8994 -2.3890 -0.0004 0.0005 0.0007 8.4137 21.6494 27.9683 38.4393 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5064 27.7336 38.3638 64.1474 69.0197 77.2225 80.2592 112.6813 144.4257 170.9639 193.0035 211.7370 255.0143 276.3452 313.3016 361.5733 372.4557 392.3844 406.5597 413.1409 448.1137 469.0723 507.8017 535.8325 569.0522 611.1053 618.1772 630.8680 646.2840 682.3218 709.2634 709.5358 723.6081 738.6924 774.1100 799.4942 811.3469 818.1934 826.0966 853.2440 859.6701 885.1884 896.5443 922.5742 932.4142 933.3713 957.1955 968.6347 979.8633 987.1106 989.9732 996.1824 999.7367 1010.9576 1026.9120 1028.0241 1034.2314 1047.1355 1075.7122 1093.1530 1109.4039 1121.4729 1138.7396 1170.8902 1175.9193 1188.9579 1194.5625 1198.7533 1201.9679 1218.8478 1223.3228 1254.1336 1275.0031 1284.2049 1298.1114 1306.9173 1308.2934 1317.2319 1324.6382 1326.7267 1334.2870 1382.4486 1403.7513 1440.4570 1447.9857 1462.2353 1469.5582 1473.3556 1480.6115 1483.5127 1484.5465 1495.3160 1545.0584 1579.8278 1590.1534 1592.7109 1613.6903 2992.3530 2994.6584 2999.6465 3002.4150 3016.9626 3043.8613 3058.5779 3063.2363 3076.4632 3095.3513 3111.3591 3119.9878 3125.1070 3131.7891 3136.0327 3142.5099 3152.7433 3161.1330 3166.8796 3533.8497 5.5459 4.4777 4.2889 4.9302 4.1378 2.0803 3.2996 4.2921 3.7846 4.6503 2.8195 3.8954 4.3722 4.0995 4.3690 3.0309 2.8610 2.7231 2.9120 3.7220 2.5836 3.9663 3.7500 1.2395 4.9329 7.3677 6.1799 3.1758 3.0662 4.4733 1.8242 5.2371 1.7984 1.6997 1.9606 2.2131 2.2183 2.3818 2.0918 4.1639 1.3313 2.7210 2.0506 1.6707 1.4622 1.5444 1.5139 2.1148 1.3808 1.4267 5.8385 1.5701 2.0055 2.3498 2.2709 3.0300 1.6928 2.8583 1.7222 1.9806 1.7737 2.0507 2.1503 1.0954 1.2924 1.1233 1.3805 1.5157 1.4012 2.5939 1.1757 1.5904 1.6135 1.5396 1.4085 8.6965 1.4475 1.6111 1.2806 1.4031 1.3985 6.9862 2.1300 2.1265 1.8583 1.3194 1.1185 1.1129 1.1172 2.0428 1.4935 1.1883 5.3128 5.8562 6.2197 6.4070 6.1211 1.0595 1.0624 1.0642 1.0628 1.0655 1.1002 1.1032 1.1016 1.1022 1.0996 1.0870 1.0865 1.0887 1.0914 1.0907 1.0959 1.0923 1.1014 1.0998 1.0770 0.0015 0.0020 0.0037 0.0120 0.0116 0.0073 0.0125 0.0321 0.0465 0.0801 0.0619 0.1029 0.1675 0.1845 0.2527 0.2335 0.2338 0.2470 0.2836 0.3743 0.3057 0.5142 0.5697 0.2097 0.9411 1.6211 1.3914 0.7447 0.7546 1.2270 0.5407 1.5534 0.5548 0.5465 0.6922 0.8335 0.8604 0.9394 0.8411 1.7860 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