Gaussian 09 GINC-KIMIK2035 CBGUSER 000296693 EM64L-G09RevD.01 22-Apr-2018 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 298.2301999999998 0 1 AuxInfo=1/0/N:24,18,23,15,16,21,22,12,10,11,19,20,8,13,7,6,14,4,9,5,17,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:41OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s4;s4;s1s7;s6;s6;s8;s9s12;;s10;s11;s2s3s14;s15s16;s14;s14;s19;s20;s21s22;s1;s7;s8;s10;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5723.inp" -scrdir="/scratch/" chk=000296693.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 000296693 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 16 14 12 12 12 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 15.9949146 15.9949146 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 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 0 0 2 0 0 0 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 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 1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 18 19 19 20 20 21 21 22 22 23 24 24 24 9 24 17 5 17 5 7 8 6 10 11 9 25 12 26 13 15 27 16 28 13 29 30 17 19 20 18 31 18 32 33 21 34 22 35 23 36 23 37 38 39 40 41 1.3769 1.4482 1.2164 1.2856 1.4286 1.4997 1.3926 1.4048 1.4904 1.4033 1.4027 1.4108 1.0876 1.3954 1.0881 1.4003 1.3966 1.0907 1.3975 1.0964 1.3996 1.0908 1.0842 1.4915 1.4018 1.405 1.3995 1.0888 1.3983 1.0894 1.0893 1.3981 1.093 1.3959 1.093 1.3984 1.0888 1.3998 1.0887 1.0897 1.0938 1.0936 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 7 3 3 4 5 5 10 4 4 9 4 4 12 1 1 7 6 6 15 6 6 16 8 8 13 9 9 12 17 17 19 10 10 18 11 11 18 2 2 3 15 15 16 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 1 1 1 39 39 40 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 22 22 22 23 23 23 24 24 24 24 24 24 24 17 7 8 8 4 6 6 10 11 11 9 25 25 12 26 26 7 13 13 15 27 27 16 28 28 13 29 29 12 30 30 19 20 20 18 31 31 18 32 32 3 14 14 16 33 33 21 34 34 22 35 35 23 36 36 23 37 37 22 38 38 39 40 41 40 41 41 117.8884 130.2448 119.752 119.062 121.18 117.7302 126.9893 115.2738 119.881 120.0349 120.0826 118.0705 122.1396 119.78 119.4318 120.0876 120.4791 112.4162 125.6429 121.9402 119.8377 120.0661 120.0963 119.776 120.1253 120.0969 121.0201 119.6618 119.318 118.3564 121.6499 119.9932 122.1287 117.7426 120.1242 120.0888 119.897 120.014 120.1535 119.7181 120.1281 120.8137 124.079 114.8807 120.0593 119.9433 119.9973 119.7103 120.1658 120.1216 119.8823 119.4917 120.6247 120.1367 119.8098 120.0533 119.9612 119.9613 120.0769 120.1802 119.9404 119.879 110.3523 110.3441 101.7157 112.023 110.9468 111.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 9 9 9 17 17 5 5 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 5 5 11 11 5 5 10 10 4 4 25 25 4 4 26 26 1 1 7 7 6 6 27 27 6 6 28 28 8 8 29 29 19 19 20 20 17 17 20 20 17 17 19 19 10 10 31 31 11 11 32 32 14 14 34 34 14 14 35 35 19 19 36 36 20 20 37 37 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 24 24 24 5 5 17 17 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 13 39 40 41 4 6 2 14 3 6 3 6 9 25 9 25 12 26 12 26 10 11 10 11 15 27 15 27 16 28 16 28 1 13 1 13 13 29 13 29 12 30 12 30 18 31 18 31 18 32 18 32 9 30 9 30 2 3 2 3 21 34 21 34 22 35 22 35 16 33 16 33 15 33 15 33 23 36 23 36 23 37 23 37 22 38 22 38 21 38 21 38 -178.7008 1.602 61.5262 -62.8135 179.3234 176.6675 -4.3254 -66.9365 118.3162 75.6237 -103.4994 -105.2592 75.6178 179.0724 -2.0741 -0.0256 178.8279 -179.2863 1.1611 -0.1822 -179.7348 -130.5333 49.9189 48.4949 -131.053 -179.9608 0.0383 -0.4132 179.5859 179.5593 -0.9277 0.0124 179.5253 -179.6631 0.047 1.4554 -178.8345 0.3756 -179.6568 179.9264 -0.106 179.8086 -0.4383 0.1384 179.8915 0.5185 -179.6561 -179.4806 0.3448 0.2837 -179.918 -179.2293 0.5689 -0.3515 179.8912 179.6808 -0.0765 -155.089 19.4638 24.1393 -161.3079 179.8422 0.3925 0.632 -178.8178 179.8999 -0.5078 -0.8557 178.7366 -0.2238 179.7719 179.951 -0.0533 -0.1793 179.825 -179.9767 0.0276 -0.0415 -179.8893 179.4084 -0.4394 0.4866 -179.8024 -179.101 0.61 -0.3269 179.8833 179.5205 -0.2693 0.1029 179.8928 -179.6078 0.182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 246 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= 15931 NPrTT= 82365 LenC2= 13550 LenP2D= 42332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.49D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00413 0.00833 0.01032 0.01234 0.01665 0.01685 0.01720 0.01874 0.01955 0.01984 0.02022 0.02039 0.02047 0.02062 0.02073 0.02081 0.02085 0.02090 0.02093 0.02099 0.02102 0.02104 0.02106 0.02109 0.02111 0.02112 0.02114 0.02118 0.02121 0.02125 0.02138 0.02256 0.02467 0.02953 0.04135 0.06498 0.09944 0.10012 0.10611 0.15661 0.15835 0.15990 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16017 0.16022 0.16047 0.16066 0.16101 0.16475 0.21636 0.21949 0.22001 0.22002 0.22021 0.22451 0.22941 0.23517 0.23560 0.23890 0.24719 0.24997 0.25250 0.25268 0.25856 0.27833 0.29539 0.32574 0.33276 0.33930 0.33952 0.34036 0.34187 0.34390 0.34462 0.34485 0.34699 0.34737 0.34839 0.34868 0.34892 0.34930 0.34955 0.34960 0.35091 0.35162 0.35716 0.37871 0.39079 0.41025 0.41498 0.41545 0.41669 0.41751 0.42506 0.44371 0.44765 0.45134 0.45240 0.45381 0.45494 0.45828 0.45863 0.45929 0.46124 0.46446 0.46967 0.49630 0.52947 0.73003 0.85483 RFO step: Lambda=-6.90023297D-08. 1 2 3 0.00162033 0.00000104 0.00000000 0.00000056 0.00000003 0.00000003 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 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 2.64972 2.76888 2.40954 2.47265 2.63267 2.83271 2.67331 2.69146 2.83762 2.68834 2.68866 2.66928 2.06663 2.66191 2.06635 2.68225 2.66604 2.07016 2.66729 2.06844 2.67152 2.07012 2.06737 2.84231 2.68156 2.68170 2.67361 2.07029 2.67245 2.06985 2.07073 2.66700 2.06941 2.66398 2.06940 2.67406 2.07043 2.67583 2.07041 2.07109 2.09262 2.09302 2.07800 2.05462 2.34958 2.08189 2.11607 2.08454 2.05311 2.14584 2.08372 2.09609 2.10577 2.08087 2.10203 2.09302 2.08802 2.08919 2.09683 2.09684 2.01124 2.17243 2.09952 2.10181 2.08817 2.09299 2.09499 2.08612 2.10205 2.11400 2.08913 2.08005 2.07703 2.11603 2.09013 2.13391 2.06123 2.08786 2.09601 2.09048 2.09669 2.10252 2.08458 2.09608 2.13438 2.12769 2.01616 2.08997 2.09590 2.09732 2.09631 2.08593 2.10088 2.09750 2.06231 2.12337 2.09575 2.09364 2.09378 2.09545 2.09382 2.09392 2.09349 2.09448 2.09521 1.94287 1.94445 1.83293 1.91390 1.91419 1.91391 -3.11537 0.02772 1.05876 -1.08353 3.12896 3.05349 -0.12259 -1.26592 1.98068 0.32916 -2.77921 -2.77245 0.40237 -3.11041 0.01460 -0.00807 3.11694 3.10204 -0.01177 0.00049 -3.11332 -2.29903 0.80985 0.80749 -2.36682 3.09791 -0.02142 -0.01143 -3.13076 -3.11524 0.03467 -0.00608 -3.13935 -3.13331 0.00686 0.02482 -3.11820 0.00844 -3.12829 3.12225 -0.01448 -3.14119 -0.00286 0.00197 3.14030 0.01924 -3.12340 3.13851 -0.00413 0.01587 -3.12928 -3.13412 0.00392 -0.00965 3.13516 3.12711 -0.01127 -3.04899 -0.01197 0.11345 -3.13272 -3.11517 0.03888 0.00527 -3.12387 3.11740 -0.02388 -0.00391 3.13800 -0.00943 3.13223 3.13321 -0.00831 -0.00813 3.13340 3.13704 -0.00462 -0.00287 -3.13827 3.12616 -0.00924 0.00015 -3.14098 3.14142 0.00029 -0.00091 -3.13958 3.13449 -0.00418 0.00227 3.14094 -3.13979 -0.00112 -0.00002 0.00000 -0.00002 0.00005 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00003 0.00004 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00005 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00005 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00008 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 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0.00004 -0.00011 -0.00002 0.00001 -0.00005 0.00005 -0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00000 -0.00003 0.00006 0.00003 -0.00002 0.00001 0.00004 0.00007 -0.00005 -0.00003 -0.00001 0.00008 0.00007 0.00003 -0.00009 0.00001 -0.00009 0.00005 0.00005 0.00010 0.00003 0.00001 0.00001 -0.00007 -0.00002 0.00003 0.00001 -0.00001 0.00005 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00004 0.00003 0.00002 -0.00023 -0.00009 0.00005 -0.00004 0.00000 -0.00007 0.00000 0.00007 0.00009 0.00002 -0.00010 -0.00002 0.00012 -0.00009 0.00002 -0.00005 0.00003 0.00005 -0.00011 0.00006 0.00005 -0.00006 0.00001 0.00006 -0.00002 -0.00004 0.00000 0.00002 -0.00002 -0.00005 -0.00001 0.00006 0.00005 -0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00005 -0.00005 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00006 -0.00002 0.00007 -0.00002 0.00001 0.00002 0.00008 0.00012 0.00010 0.00018 0.00012 0.00048 0.00048 -0.00008 -0.00006 0.00018 0.00018 0.00008 0.00007 -0.00011 0.00006 0.00000 0.00016 0.00007 0.00011 -0.00004 0.00000 -0.00013 -0.00019 -0.00013 -0.00019 0.00008 0.00007 0.00014 0.00012 -0.00010 0.00004 -0.00015 -0.00001 0.00003 -0.00001 -0.00013 -0.00017 0.00009 0.00002 0.00005 -0.00002 0.00002 -0.00017 0.00006 -0.00012 -0.00005 -0.00008 -0.00003 -0.00006 0.00007 0.00012 -0.00007 -0.00002 -0.00010 0.00008 -0.00003 0.00015 0.00074 0.00072 0.00070 0.00068 -0.00006 0.00006 -0.00002 0.00010 0.00003 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00003 -0.00005 0.00003 0.00018 -0.00009 0.00006 0.00002 0.00014 0.00003 0.00015 -0.00002 0.00007 -0.00017 -0.00008 0.00000 -0.00009 -0.00012 -0.00021 -0.00002 -0.00001 0.00001 0.00008 0.00005 0.00003 -0.00006 0.00003 -0.00005 0.00005 0.00006 0.00008 0.00003 0.00002 0.00001 -0.00004 0.00000 0.00003 0.00001 -0.00001 0.00005 0.00001 0.00004 0.00003 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 0.00003 0.00001 0.00002 0.00002 0.00002 0.00004 0.00003 0.00001 -0.00018 -0.00001 0.00005 -0.00004 -0.00001 -0.00006 0.00002 0.00005 0.00005 0.00004 -0.00009 -0.00001 0.00009 -0.00008 0.00002 -0.00004 0.00002 0.00005 -0.00008 0.00003 0.00004 -0.00005 0.00001 0.00006 0.00000 -0.00006 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00004 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00006 -0.00003 0.00000 0.00001 0.00008 0.00008 0.00008 0.00013 0.00009 0.00074 0.00108 0.00064 0.00065 0.00019 -0.00013 0.00018 -0.00015 -0.00002 0.00008 -0.00001 0.00009 -0.00001 0.00005 -0.00002 0.00003 0.00015 0.00027 0.00049 0.00061 0.00003 0.00014 -0.00010 0.00001 -0.00008 0.00019 0.00005 0.00032 0.00000 0.00001 -0.00010 -0.00009 0.00006 0.00003 0.00000 -0.00003 0.00003 -0.00011 0.00003 -0.00011 0.00009 0.00004 -0.00002 -0.00008 0.00001 0.00013 -0.00026 -0.00014 -0.00006 0.00007 -0.00003 0.00011 0.00052 0.00050 0.00049 0.00047 -0.00005 0.00004 -0.00002 0.00006 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 -0.00010 0.00003 -0.00004 -0.00002 0.00005 -0.00014 -0.00007 0.00004 0.00013 -0.00004 0.00005 0.00005 0.00011 0.00006 0.00012 -0.00002 0.00004 -0.00011 -0.00005 -0.00002 -0.00008 -0.00009 -0.00014 2.64970 2.76887 2.40955 2.47273 2.63272 2.83274 2.67325 2.69149 2.83757 2.68839 2.68873 2.66936 2.06666 2.66192 2.06636 2.68221 2.66604 2.07018 2.66730 2.06843 2.67157 2.07013 2.06742 2.84234 2.68158 2.68172 2.67362 2.07032 2.67247 2.06986 2.07074 2.66703 2.06942 2.66400 2.06941 2.67409 2.07044 2.67585 2.07043 2.07111 2.09266 2.09305 2.07801 2.05444 2.34957 2.08194 2.11603 2.08454 2.05305 2.14586 2.08377 2.09615 2.10581 2.08078 2.10202 2.09311 2.08794 2.08920 2.09679 2.09686 2.01129 2.17234 2.09956 2.10185 2.08812 2.09299 2.09505 2.08611 2.10199 2.11400 2.08915 2.08003 2.07700 2.11602 2.09017 2.13394 2.06120 2.08785 2.09604 2.09046 2.09668 2.10252 2.08457 2.09609 2.13435 2.12768 2.01619 2.08994 2.09590 2.09735 2.09631 2.08594 2.10086 2.09751 2.06234 2.12334 2.09575 2.09361 2.09380 2.09545 2.09382 2.09392 2.09348 2.09451 2.09519 1.94283 1.94445 1.83299 1.91387 1.91418 1.91392 -3.11528 0.02780 1.05884 -1.08339 3.12905 3.05424 -0.12151 -1.26529 1.98133 0.32935 -2.77934 -2.77227 0.40222 -3.11043 0.01468 -0.00808 3.11703 3.10203 -0.01172 0.00046 -3.11329 -2.29889 0.81012 0.80798 -2.36621 3.09794 -0.02128 -0.01153 -3.13075 -3.11532 0.03486 -0.00603 -3.13904 -3.13330 0.00686 0.02472 -3.11830 0.00850 -3.12827 3.12225 -0.01451 -3.14116 -0.00297 0.00200 3.14019 0.01933 -3.12337 3.13848 -0.00421 0.01588 -3.12915 -3.13437 0.00378 -0.00971 3.13523 3.12708 -0.01116 -3.04848 -0.01147 0.11394 -3.13224 -3.11522 0.03892 0.00525 -3.12381 3.11740 -0.02389 -0.00394 3.13796 -0.00946 3.13214 3.13324 -0.00835 -0.00815 3.13344 3.13690 -0.00469 -0.00283 -3.13814 3.12612 -0.00919 0.00020 -3.14087 3.14148 0.00041 -0.00093 -3.13954 3.13438 -0.00423 0.00224 3.14085 -3.13987 -0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.007473 0.001620 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.266399e-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 1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 18 19 19 20 20 21 21 22 22 23 24 24 24 9 24 17 5 17 5 7 8 6 10 11 9 25 12 26 13 15 27 16 28 13 29 30 17 19 20 18 31 18 32 33 21 34 22 35 23 36 23 37 38 39 40 41 1.4022 1.4652 1.2751 1.3085 1.3932 1.499 1.4147 1.4243 1.5016 1.4226 1.4228 1.4125 1.0936 1.4086 1.0935 1.4194 1.4108 1.0955 1.4115 1.0946 1.4137 1.0955 1.094 1.5041 1.419 1.4191 1.4148 1.0956 1.4142 1.0953 1.0958 1.4113 1.0951 1.4097 1.0951 1.4151 1.0956 1.416 1.0956 1.096 1.1074 1.1076 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 5 5 5 7 3 3 4 5 5 10 4 4 9 4 4 12 1 1 7 6 6 15 6 6 16 8 8 13 9 9 12 17 17 19 10 10 18 11 11 18 2 2 3 15 15 16 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 1 1 1 39 39 40 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 22 22 22 23 23 23 24 24 24 24 24 24 24 17 7 8 8 4 6 6 10 11 11 9 25 25 12 26 26 7 13 13 15 27 27 16 28 28 13 29 29 12 30 30 19 20 20 18 31 31 18 32 32 3 14 14 16 33 33 21 34 34 22 35 35 23 36 36 23 37 37 22 38 38 39 40 41 40 41 41 117.7211 134.6209 119.2833 121.2419 119.4355 117.6348 122.9477 119.3884 120.0974 120.6515 119.225 120.4374 119.9211 119.6348 119.7017 120.1392 120.1399 115.2353 124.4709 120.2937 120.4248 119.6435 119.9194 120.0342 119.5256 120.4385 121.1232 119.6984 119.1778 119.005 121.2394 119.7554 122.2638 118.1 119.6255 120.0926 119.7757 120.1316 120.4655 119.4378 120.0964 122.291 121.9076 115.5173 119.7464 120.086 120.1677 120.1099 119.5149 120.3713 120.1781 118.1616 121.6604 120.0774 119.9566 119.965 120.0602 119.9673 119.9725 119.9482 120.0051 120.0464 111.3182 111.4089 105.0192 109.6582 109.6749 109.6592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 9 9 9 17 17 5 5 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 5 5 11 11 5 5 10 10 4 4 25 25 4 4 26 26 1 1 7 7 6 6 27 27 6 6 28 28 8 8 29 29 19 19 20 20 17 17 20 20 17 17 19 19 10 10 31 31 11 11 32 32 14 14 34 34 14 14 35 35 19 19 36 36 20 20 37 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 24 24 24 5 5 17 17 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 13 39 40 41 4 6 2 14 3 6 3 6 9 25 9 25 12 26 12 26 10 11 10 11 15 27 15 27 16 28 16 28 1 13 1 13 13 29 13 29 12 30 12 30 18 31 18 31 18 32 18 32 9 30 9 30 2 3 2 3 21 34 21 34 22 35 22 35 16 33 16 33 15 33 15 33 23 36 23 36 23 37 23 37 22 38 22 38 21 38 21 -178.4973 1.5884 60.6626 -62.0815 179.2763 174.9523 -7.0241 -72.5321 113.4847 18.8595 -159.2371 -158.8496 23.0539 -178.2133 0.8366 -0.4623 178.5876 177.7336 -0.6746 0.028 -178.3803 -131.7249 46.4008 46.2655 -135.6088 177.4974 -1.2272 -0.655 -179.3795 -178.49 1.9864 -0.3481 -179.8717 -179.5253 0.3929 1.422 -178.6598 0.4836 -179.2379 178.8919 -0.8297 -179.9771 -0.164 0.1126 179.9258 1.1022 -178.9578 179.8232 -0.2367 0.9093 -179.2944 -179.5716 0.2247 -0.5527 179.6313 179.1703 -0.6457 -174.6945 -0.686 6.5001 -179.4914 -178.486 2.2275 0.3018 -178.9847 178.614 -1.3679 -0.224 179.7941 -0.5404 179.4636 179.5197 -0.4762 -0.4656 179.5304 179.7394 -0.2646 -0.1645 -179.8097 179.1158 -0.5294 0.0088 -179.9647 179.9901 0.0166 -0.052 -179.8846 179.5932 -0.2394 0.1299 179.9624 -179.8966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 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8.761942 4.263712 4.902787 7.122402 5.934570 6.264624 7.179346 8.418238 8.494099 7.017553 6.236795 9.555775 9.607001 2.452025 7.655858 6.965339 3.810818 7.638564 2.829253 1.409719 2.451114 0.000000 8.322390 5.104392 5.118679 7.074384 6.070033 6.507832 6.961170 8.394651 8.181701 7.065677 6.767683 9.423698 9.346555 2.832366 7.785714 7.532991 4.335572 8.008725 2.448660 2.447880 1.415051 1.415990 0.000000 1.465228 8.521314 6.435666 4.906426 6.222661 7.471405 3.720577 5.137857 2.454458 7.698575 8.665336 4.302460 2.890094 8.144510 9.034873 9.864510 7.678953 10.035572 7.524715 9.490260 8.400313 10.195941 9.708186 0.000000 2.570942 4.665955 2.513603 2.177300 2.717311 4.164986 1.093615 3.444397 2.172299 4.801734 5.230763 3.910872 3.443820 4.151343 6.205733 6.542331 3.688161 6.960426 3.737337 5.525823 4.892610 6.362168 6.099673 4.032657 0.000000 5.322300 5.591452 4.023680 2.188177 2.771230 2.684423 3.444170 1.093466 3.923569 2.712249 3.603371 2.174090 3.445962 6.287895 3.644830 4.333080 5.174534 4.358457 6.411461 7.515772 7.708737 8.647502 8.734252 6.208436 4.351222 0.000000 5.906945 5.549032 3.847066 2.868740 2.739617 2.183003 3.911953 2.879313 4.730470 1.095480 3.447215 3.921666 4.743116 5.320640 2.175364 3.919357 4.763134 3.440246 5.109024 6.496703 6.136173 7.330987 7.175315 6.988338 4.437211 2.693664 0.000000 7.457381 2.335414 2.902760 4.034460 2.749039 2.181133 5.132504 4.542386 6.377308 3.445554 1.094572 5.906383 6.715588 4.019724 3.926419 2.180759 2.747900 3.446099 4.999719 4.637451 6.246637 5.960214 6.656613 8.763665 5.225413 4.142712 4.350594 0.000000 4.657310 7.645436 5.795260 3.442402 4.715163 5.065664 3.912850 2.171002 3.432014 4.909780 6.081703 1.095463 2.169937 8.142077 5.817193 6.818954 7.122981 6.710756 8.005750 9.483152 9.236494 10.540903 10.433137 4.958646 5.006192 2.500438 4.446541 6.518605 0.000000 2.789103 8.229536 6.137303 3.939107 5.437530 6.330757 3.454016 3.443044 2.195934 6.351617 7.504870 2.174990 1.094007 8.304829 7.527528 8.511097 7.518411 8.528705 7.901978 9.705877 8.999522 10.616273 10.302730 2.588191 4.356014 4.340464 5.677818 7.775443 2.490756 0.000000 8.384522 6.752935 5.733600 5.165971 4.705909 3.449463 6.357892 4.886583 7.160259 2.173877 3.927360 5.897933 6.967406 6.768785 1.095552 3.441223 6.257694 2.181306 6.781444 7.623330 7.633874 8.390431 8.396074 9.405226 6.862191 4.212550 2.501276 5.021908 6.082099 7.819120 0.000000 9.536448 4.512638 5.153099 5.886528 4.709745 3.444219 7.170051 6.003501 8.333431 3.919181 2.170625 7.351792 8.422282 5.822329 3.440872 1.095317 4.913968 2.180179 6.719098 6.141948 7.746650 7.252103 7.985057 10.783446 7.397730 5.238963 5.014652 2.504340 7.706837 9.439091 4.348790 0.000000 9.924200 6.363463 6.234259 6.323218 5.437601 3.936494 7.654976 6.148440 8.656111 3.441012 3.444960 7.360112 8.535346 6.983521 2.181006 2.181328 6.325488 1.095781 7.462584 7.486079 8.346665 8.368028 8.766627 11.061125 8.047301 5.278299 4.345049 4.351027 7.538353 9.468763 2.514094 2.514120 0.000000 5.098871 4.045262 2.514025 3.812573 3.203624 4.095524 3.579492 5.154294 4.788770 4.621981 4.939262 6.048917 5.913881 2.178059 5.771154 6.036289 2.780104 6.397228 1.095087 3.443306 2.180333 3.924245 3.443380 6.519407 2.819298 5.689356 4.446194 5.019902 7.082880 6.871961 6.400406 6.826486 7.386065 0.000000 8.614860 2.490376 4.047258 6.429245 5.083550 5.303245 6.746389 7.613999 8.127299 6.359381 4.893078 8.851551 9.095073 2.163308 6.954932 5.662955 2.669082 6.652751 3.433840 1.095079 3.923280 2.192507 3.451366 10.069583 6.088413 7.692581 6.923109 4.332017 9.767955 10.150078 7.875809 5.757635 7.401984 4.330939 0.000000 6.919556 5.851641 4.922765 6.262275 5.643988 6.277533 5.903248 7.545748 6.921195 6.569085 6.976453 8.359449 8.100117 3.445111 7.470476 7.843459 4.733208 8.068709 2.176336 3.924168 1.095623 3.443805 2.179790 8.204338 5.068268 8.056882 6.343903 7.080921 9.374100 8.955441 7.919654 8.544253 8.906705 2.512103 5.018872 0.000000 9.819465 4.917495 5.872123 8.144694 6.906077 7.144357 8.236946 9.420417 9.559135 7.909846 6.962072 10.587517 10.667274 3.444608 8.439571 7.578044 4.681543 8.292338 3.924866 2.175008 3.443707 1.095615 2.180708 11.250951 7.419212 9.598855 8.292302 6.627316 11.560057 11.682310 9.174730 7.733413 8.938948 5.019849 2.531831 4.348669 0.000000 9.115444 6.176848 6.190246 8.069995 7.111888 7.520367 7.897461 9.382927 9.062506 7.985812 7.792471 10.375213 10.248300 3.928339 8.648226 8.487307 5.431456 8.890858 3.441179 3.440547 2.180510 2.181800 1.095973 10.457067 7.016899 9.737221 8.047389 7.714369 11.385167 11.172876 9.184410 8.923366 9.593370 4.348977 4.360802 2.510358 2.512098 0.000000 2.133751 8.716098 6.750682 5.130105 6.490453 7.718167 4.081240 5.185674 2.775033 8.023281 8.825829 4.226539 2.878491 8.635134 9.336492 10.025817 8.004194 10.261330 8.168854 9.969746 9.144376 10.780991 10.411116 1.107366 4.513940 6.207560 7.395445 8.863386 4.750851 2.394077 9.750947 10.896575 11.280606 7.193652 10.451386 9.044739 11.819343 11.215135 0.000000 2.135036 9.099760 6.901021 5.151429 6.528737 7.644131 4.104119 5.201281 2.786522 7.666347 8.919765 4.235106 2.878664 8.625661 8.939625 10.027179 8.195817 10.043007 7.914604 10.005054 8.746251 10.672602 10.106514 1.107580 4.548728 6.230296 6.848028 9.146959 4.758672 2.375171 9.184524 10.998639 11.024969 6.857949 10.630010 8.465399 11.749573 10.824753 1.810580 0.000000 2.047229 8.992924 6.975801 5.723557 6.932381 8.252515 4.423627 6.114539 3.328165 8.530290 9.430613 5.367228 3.961666 8.450260 9.891350 10.671994 8.125208 10.884855 7.755774 9.740329 8.504111 10.343510 9.785231 1.099629 4.495046 7.199388 7.818622 9.472440 6.054427 3.682133 10.274460 11.578651 11.926092 6.797900 10.364039 8.238406 11.376152 10.462739 1.804271 1.804272 0.000000 0.2661963 0.1658776 0.1152413 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= 264 264 264 264 265 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 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= 15931 NPrTT= 82365 LenC2= 13484 LenP2D= 42135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.80D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 264 265 265 265 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1013.89934084030 -1014.01502858019 -0.115687739890 -1014.05920386556 -0.044175285368 -1012.38049099328 1.678712872285 -1014.07911624939 -1.698625256117 -1014.18906149031 -0.109945240912 -1014.25613783299 -0.067076342686 -1014.25844725313 -0.002309420138 -1014.25931227475 -0.000865021618 -1014.25942417921 -0.000111904467 -1014.25942615089 -0.000001971679 -1014.25939439670 0.000031754195 -1014.25939447428 -0.000000077578 -1014.25939473335 -0.000000259072 -1014.25939486440 -0.000000131052 -1014.25939491102 -0.000000046618 -1014.25939491338 -0.000000002359 -1014.25939491355 -0.000000000176 -1014.25939491358 -0.000000000028 -1014.25939491355 0.000000000033 -1014.25939491 20 1.010261783732e+03 -6.042597896536e+03 2.177688370994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14156008e+00 -3.62695770e-02 -1.31908925e+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 8 7 6 6 6 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 -0.000687227 -0.008023193 -0.007655760 -0.036405247 0.044984747 0.048783407 -0.018030877 -0.019319613 0.007384246 -0.013016917 0.000248227 0.001295062 0.013111859 0.007777211 -0.008283604 0.000325419 -0.011096024 0.007178312 0.003904649 0.001962692 0.004665308 -0.000438156 0.006776642 0.004038443 -0.011171113 -0.003670915 -0.005062528 0.007613201 -0.002787793 -0.006499860 -0.009001651 0.001504276 0.013773695 0.005053394 0.006829283 0.007567442 0.004912039 -0.001554188 -0.001076364 0.004584008 0.008361247 0.004652893 0.002875838 0.000708405 -0.009508271 -0.005521519 0.005856398 0.005025343 0.042402561 -0.035002980 -0.041596016 -0.004447363 0.009465958 -0.004895704 0.012119724 -0.002922357 -0.002626172 -0.006691836 0.007401258 0.003748456 0.005855246 -0.007267022 -0.002992617 -0.009298581 0.001785749 0.000237491 -0.006265784 -0.008931601 -0.004800618 -0.007393947 -0.008122335 -0.008234472 -0.001509650 -0.002545904 -0.002558326 -0.001879089 0.003196887 0.002456593 0.002245405 -0.001642709 -0.001079699 0.001290063 -0.000050475 -0.001842847 0.002095654 0.001686101 0.002037884 0.006502013 -0.000891393 -0.000847741 0.001087143 0.000852898 -0.004383438 -0.002328611 0.002561408 0.002118424 -0.001481776 0.003792003 -0.002083997 0.000993457 0.001521436 0.001080112 0.000710247 0.001780398 0.000831772 0.002012211 -0.003913319 -0.001315250 -0.004601934 0.000254438 -0.000478474 -0.002213456 -0.003332080 -0.001660199 0.006958439 -0.002148488 0.005440892 0.007559401 0.005089097 -0.002015501 0.008172763 -0.001174368 -0.000818318 0.048783407 0.010861165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.28010704028 -1014.28012376055 -0.000016720265 -1014.28012148411 0.000002276442 -1014.28012396476 -0.000002480651 -1014.28012402439 -0.000000059635 -1014.28012403354 -0.000000009153 -1014.28012403482 -0.000000001271 -1014.28012403490 -0.000000000089 -1014.28012403491 -0.000000000010 -1014.28012403 9 1.009143203456e+03 -6.011212543919e+03 2.162638990987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799491 -18.735464 -14.010999 -10.000811 -9.981377 -9.974639 -9.957395 -9.929061 -9.927942 -9.919905 -9.919271 -9.917939 -9.916953 -9.916639 -9.915941 -9.912998 -9.912328 -9.911942 -9.910840 -9.910500 -9.910298 -9.909431 -9.908248 -9.905609 -0.975641 -0.942182 -0.857012 -0.787809 -0.783681 -0.777872 -0.716786 -0.696690 -0.688114 -0.685907 -0.682011 -0.676434 -0.640475 -0.627831 -0.577367 -0.558069 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13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13233 0.85935 0.94584 0.90238 1.04652 1.07501 1.30685 0.22707 0.29651 0.47535 1.13253 0.85915 0.97283 0.87587 1.22681 1.10624 1.03503 0.40147 0.37464 0.27004 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0.82340 0.86581 0.91740 0.12006 0.08572 0.15063 1.17441 0.81412 0.75455 0.53755 0.83037 0.87224 0.90313 0.21130 0.10695 0.04401 1.17454 0.81392 0.79108 0.31603 0.82492 0.82172 0.84145 0.19637 0.12496 0.10315 1.17443 0.81414 0.75704 0.54018 0.82152 0.88100 0.89439 0.16498 0.17176 0.01271 1.17440 0.81400 0.75433 0.56399 0.93096 0.82109 0.85317 0.17997 0.13814 0.11262 1.17441 0.81402 0.75551 0.55848 0.89673 0.82607 0.88124 0.07462 0.15803 0.18884 1.17441 0.81413 0.75514 0.52243 0.89784 0.83232 0.87563 0.00228 0.16917 0.18974 1.17441 0.81415 0.75511 0.53010 0.92224 0.82502 0.85892 0.16176 0.12115 0.06592 1.17444 0.81415 0.75882 0.52674 0.90360 0.82919 0.86103 0.06215 0.19428 0.10364 1.17435 0.81431 0.74848 0.68775 0.70678 0.96844 0.95990 0.06367 0.22912 0.18354 0.50722 0.20599 0.51401 0.22319 0.51498 0.22375 0.50801 0.19024 0.51568 0.25652 0.51513 0.23886 0.51566 0.25351 0.51533 0.24984 0.51556 0.25208 0.51406 0.23909 0.50991 0.21846 0.51577 0.25622 0.51572 0.25476 0.51575 0.25464 0.51148 0.26533 0.51177 0.26835 0.51268 0.23864 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 O N C C C 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 -0.267216 -0.254612 -0.101163 0.342680 0.023961 0.300337 -0.498557 -0.382546 0.340851 -0.382090 -0.361016 -0.224085 -0.373577 0.272699 -0.231652 -0.248628 -0.008146 -0.232151 -0.342668 -0.327943 -0.233102 -0.228777 -0.228062 -0.536350 0.286791 0.262800 0.261274 0.301755 0.227799 0.246004 0.230835 0.234832 0.232356 0.246848 0.271625 0.228009 0.229526 0.229615 0.223192 0.219874 0.248677 0.00000 1.31238336e+00 3.28576698e-01 -1.66610352e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3357 0.8352 -4.2348 5.4551 -104.5807 -123.3805 -144.6112 -2.7554 -0.4775 1.5908 19.6101 0.8103 -20.4204 -2.7554 -0.4775 1.5908 133.1804 8.4513 -8.8208 -27.2971 -76.6476 -8.9859 1.5689 -3.2730 -25.2735 -6.7467 -5893.9275 -4262.6032 -955.8246 -255.2317 54.2511 -290.1731 107.8735 281.1801 81.8136 -1613.1443 -1428.6227 -820.0808 88.1302 117.6963 -49.9477 0 -1014.280124 4.727E-9 1.676E-5 14.5796096,0.6024616,-15.1820712,-2.0486095,-0.3550132,1.1827141 C01 [X(C21H17N1O2)] 1.3123834 0.3285767 -1.6661035 @ -0.000005884 0.000005137 0.000000603 0.000016881 -0.000000448 -0.000022664 0.000000956 0.000006217 0.000073091 0.000007786 -0.000049195 -0.000006341 0.000021476 0.000040568 -0.000058693 0.000026567 -0.000045655 0.000016972 -0.000047749 0.000056054 0.000014739 0.000002803 0.000006499 -0.000006438 0.000044503 0.000000490 -0.000009198 -0.000013743 0.000038766 -0.000004107 -0.000021788 0.000003880 -0.000000963 -0.000008913 0.000017652 0.000004088 -0.000003621 -0.000029734 -0.000013380 -0.000002423 -0.000015336 -0.000002887 -0.000004261 -0.000010284 0.000012023 -0.000013419 -0.000007202 0.000011440 -0.000034731 -0.000023074 -0.000001063 -0.000006236 0.000007127 -0.000002814 0.000011492 0.000005475 0.000003104 0.000011744 0.000006305 0.000002783 -0.000003412 -0.000004386 -0.000004580 -0.000000359 -0.000007092 0.000008643 0.000000037 -0.000004781 -0.000003209 -0.000014972 0.000006468 -0.000007418 0.000003677 -0.000014189 -0.000006469 -0.000003686 0.000000946 0.000006454 -0.000001432 -0.000007907 -0.000003053 0.000008120 0.000013553 0.000007069 0.000002302 0.000003439 -0.000004867 0.000015976 -0.000000973 -0.000001310 -0.000005047 0.000001406 -0.000006364 -0.000000145 0.000000216 0.000007829 -0.000002863 0.000002305 0.000000180 0.000001317 -0.000004969 -0.000002141 -0.000002032 -0.000007568 0.000006151 0.000006836 -0.000003552 0.000000131 -0.000004839 -0.000001479 0.000002280 -0.000002306 -0.000008026 0.000003260 0.000007881 0.000011703 0.000005056 0.000005955 0.000010948 -0.000012492 0.000007553 0.000000698 -0.000005443 298.2301999999998 AuxInfo=1/0/N:24,18,23,15,16,21,22,12,10,11,19,20,8,13,7,6,14,4,9,5,17,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:41OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s4;s4;s1s7;s6;s6;s8;s9s12;;s10;s11;s2s3s14;s15s16;s14;s14;s19;s20;s21s22;s1;s7;s8;s10;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000296693 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:24,18,23,15,16,21,22,12,10,11,19,20,8,13,7,6,14,4,9,5,17,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:41OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s4;s4;s1s7;s6;s6;s8;s9s12;;s10;s11;s2s3s14;s15s16;s14;s14;s19;s20;s21s22;s1;s7;s8;s10;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7462.inp" -scrdir="/scratch/" chk=000296693-Freq.chk nprocshared=4 mem=3GB #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 000296693 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 16 14 12 12 12 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 15.9949146 15.9949146 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 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 0 0 2 0 0 0 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 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| 0.000154 0.000038 0.091482 0.027034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.410736e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1825.1501703697 274 644 274 83 83 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 0 298.2301999999998 AuxInfo=1/0/N:24,18,23,15,16,21,22,12,10,11,19,20,8,13,7,6,14,4,9,5,17,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:41OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s4;s4;s1s7;s6;s6;s8;s9s12;;s10;s11;s2s3s14;s15s16;s14;s14;s19;s20;s21s22;s1;s7;s8;s10;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.114875 0.000000 5.008099 2.337653 0.000000 3.691435 4.519585 2.403880 0.000000 4.888436 3.222888 1.308467 1.499006 0.000000 6.208669 3.583037 2.470647 2.590559 1.501602 0.000000 2.376998 5.052851 2.826165 1.414654 2.514504 3.850390 0.000000 4.229235 5.557612 3.681224 1.424261 2.547578 3.018413 2.451555 0.000000 1.402174 6.398540 4.226281 2.453784 3.817708 5.026305 1.412523 2.830285 0.000000 6.545273 4.922949 3.617274 3.115152 2.533988 1.422607 4.347065 3.169448 5.325342 0.000000 7.386458 3.150990 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3.441179 3.440547 2.180510 2.181800 1.095973 10.457067 7.016899 9.737221 8.047389 7.714370 11.385167 11.172877 9.184411 8.923366 9.593369 4.348977 4.360802 2.510358 2.512098 0.000000 2.133751 8.716098 6.750683 5.130104 6.490453 7.718166 4.081240 5.185674 2.775033 8.023281 8.825829 4.226539 2.878491 8.635134 9.336492 10.025818 8.004194 10.261330 8.168854 9.969746 9.144377 10.780992 10.411116 1.107366 4.513940 6.207560 7.395446 8.863387 4.750851 2.394077 9.750946 10.896575 11.280605 7.193653 10.451386 9.044739 11.819343 11.215135 0.000000 2.135036 9.099759 6.901021 5.151429 6.528737 7.644131 4.104119 5.201282 2.786521 7.666347 8.919766 4.235106 2.878665 8.625662 8.939625 10.027180 8.195818 10.043008 7.914604 10.005055 8.746252 10.672603 10.106514 1.107580 4.548728 6.230296 6.848029 9.146959 4.758672 2.375171 9.184525 10.998640 11.024969 6.857950 10.630010 8.465399 11.749573 10.824753 1.810579 0.000000 2.047228 8.992923 6.975801 5.723556 6.932380 8.252514 4.423626 6.114539 3.328164 8.530289 9.430613 5.367228 3.961666 8.450260 9.891350 10.671994 8.125208 10.884855 7.755773 9.740329 8.504111 10.343510 9.785230 1.099628 4.495046 7.199387 7.818622 9.472440 6.054426 3.682133 10.274460 11.578651 11.926091 6.797900 10.364038 8.238405 11.376152 10.462739 1.804271 1.804272 0.000000 C21H17NO2 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 0 298.2301999999998 AuxInfo=1/0/N:24,18,23,15,16,21,22,12,10,11,19,20,8,13,7,6,14,4,9,5,17,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:41OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s4;s4;s1s7;s6;s6;s8;s9s12;;s10;s11;s2s3s14;s15s16;s14;s14;s19;s20;s21s22;s1;s7;s8;s10;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2661963 0.1658776 0.1152413 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= 15931 NPrTT= 82365 LenC2= 13484 LenP2D= 42135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.80D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 264 264 264 264 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1013.93704622501 -1013.95827159674 -0.021225371730 -1013.68370444352 0.274567153220 -1014.08436095283 -0.400656509307 -1014.14861692938 -0.064255976550 -1014.21517604280 -0.066559113423 -1014.27775620687 -0.062580164066 -1014.27879159919 -0.001035392319 -1014.27989649991 -0.001104900719 -1014.27999360664 -0.000097106731 -1014.28000848572 -0.000014879084 -1014.28006858582 -0.000060100100 -1014.28007136018 -0.000002774352 -1014.28006824356 0.000003116615 -1014.28007602408 -0.000007780519 -1014.28007682356 -0.000000799481 -1014.28007686081 -0.000000037249 -1014.28007686142 -0.000000000606 -1014.28007686150 -0.000000000085 -1014.28007686155 -0.000000000052 -1014.28007686 20 1.009143467877e+03 -6.011213001290e+03 2.162639286182e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247600 IEndB= 247600 NGot= 402653184 MDV= 402497575 LenX= 402497575 LenY= 402422058 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 6.74D+02 8.22D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 2.04D+02 2.30D+00. 123 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 8.92D-01 7.97D-02. 123 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.65D-04 2.26D-03. 98 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.16D-07 2.58D-05. 16 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 7.66D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.80D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 609 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.684 -3.042 268.187 -20.730 9.739 169.837 558.146 -4.453 497.124 -87.793 30.567 368.839 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6252.600S 2018-04-22T09:42:51.000+02:00 -18.79949 -18.73545 -14.01099 -10.00079 -9.98137 -9.97464 -9.95740 -9.92906 -9.92794 -9.91990 -9.91927 -9.91794 -9.91695 -9.91663 -9.91594 -9.91300 -9.91233 -9.91194 -9.91084 -9.91050 -9.91029 -9.90943 -9.90824 -9.90560 -0.97564 -0.94218 -0.85701 -0.78780 -0.78367 -0.77787 -0.71679 -0.69669 -0.68811 -0.68591 -0.68201 -0.67643 -0.64047 -0.62783 -0.57737 -0.55807 -0.55400 -0.55041 -0.54523 -0.52954 -0.49772 -0.48612 -0.47814 -0.44992 -0.44031 -0.43391 -0.42535 -0.42305 -0.41966 -0.40942 -0.40268 -0.39636 -0.39120 -0.38713 -0.38158 -0.37926 -0.37475 -0.36637 -0.35733 -0.34932 -0.33861 -0.33427 -0.33022 -0.32138 -0.31731 -0.31441 -0.30811 -0.30256 -0.29942 -0.28700 -0.27928 -0.24005 -0.23614 -0.23449 -0.22951 -0.22593 -0.21910 -0.20343 -0.19552 -0.10039 -0.07462 -0.05069 -0.04824 -0.03866 -0.03604 -0.00060 0.01081 0.03756 0.08252 0.08525 0.08843 0.09670 0.10043 0.10626 0.11053 0.12265 0.12718 0.13107 0.13341 0.13495 0.13908 0.14206 0.14615 0.15492 0.16115 0.16235 0.17057 0.17609 0.17762 0.18850 0.19478 0.19928 0.20475 0.20892 0.21150 0.21679 0.22264 0.22519 0.23331 0.23911 0.24595 0.25962 0.26519 0.27054 0.27591 0.27982 0.28750 0.28890 0.28948 0.29493 0.29845 0.30249 0.30974 0.31641 0.31945 0.32148 0.33006 0.33663 0.34212 0.34643 0.35234 0.35398 0.36069 0.36257 0.36515 0.36844 0.37256 0.37351 0.38000 0.38746 0.38934 0.39409 0.39735 0.39957 0.40153 0.40811 0.41070 0.41572 0.42097 0.42201 0.42774 0.43048 0.43752 0.43984 0.44783 0.45119 0.46200 0.47344 0.47755 0.48760 0.49966 0.50509 0.51322 0.52455 0.53794 0.54889 0.55345 0.56273 0.57604 0.59757 0.60021 0.61203 0.61513 0.61727 0.62764 0.63275 0.63461 0.63935 0.66565 0.66604 0.67399 0.67972 0.70190 0.71605 0.72693 0.73090 0.75349 0.77278 0.77613 0.79031 0.81259 0.82731 0.84499 0.85270 0.86146 0.88244 0.90138 0.91038 0.91137 0.92290 0.93211 0.94849 0.96099 0.97294 0.97924 0.98660 0.99473 1.00995 1.03470 1.03839 1.05019 1.05859 1.06395 1.08825 1.10090 1.10283 1.11872 1.12184 1.14284 1.16965 1.18364 1.19672 1.20700 1.23495 1.26330 1.28114 1.29380 1.32543 1.36376 1.39329 1.42764 1.47185 1.48849 1.50218 1.75989 1.77865 22.25631 22.31942 22.40443 22.49434 22.50557 22.52369 22.53985 22.55021 22.55462 22.58238 22.59115 22.61959 22.64980 22.66351 22.67120 22.67615 22.69352 22.71124 22.77063 22.77377 22.77871 31.54797 41.55150 41.58424 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 O N C C C 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 -0.267212 -0.254753 -0.101338 0.342633 0.024094 0.300122 -0.498683 -0.382378 0.340793 -0.381840 -0.361015 -0.224111 -0.373537 0.272889 -0.231663 -0.248612 -0.007838 -0.232183 -0.342869 -0.327973 -0.233189 -0.228822 -0.228001 -0.536377 0.286838 0.262793 0.261234 0.301694 0.227824 0.246018 0.230836 0.234831 0.232368 0.246885 0.271623 0.228043 0.229539 0.229576 0.223203 0.219887 0.248673 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 N C C C C C C C C C C C C C C C C C C C C C -0.267212 -0.254753 -0.101338 0.342633 0.024094 0.300122 -0.211846 -0.119585 0.340793 -0.120606 -0.059321 0.003712 -0.127519 0.272889 -0.000827 -0.013781 -0.007838 0.000185 -0.095984 -0.056350 -0.005146 0.000717 0.001576 0.155386 0.00000 1.45398243e+00 3.20566103e-01 -1.54570776e+00 3.19683701e+02 -3.04171374e+00 2.68186927e+02 -2.07299340e+01 9.73936226e+00 1.69837077e+02 -10.4082 -3.1087 -2.4189 -0.0007 -0.0003 0.0007 18.5772 26.0088 29.8722 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 18.2937 25.8920 29.6679 36.3630 58.8180 75.9011 84.3789 102.9848 130.1520 156.1787 181.2477 203.8612 212.9059 227.1023 238.2507 252.4406 267.6439 296.9169 362.0472 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