Gaussian 09 GINC-KIMIK2034 CBGUSER 000155703 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.1613999999999 0 1 AuxInfo=1/0/N:10,11,19,17,14,15,7,9,8,18,16,6,13,12,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3,14.3,17.1/rA:41OOO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4s6;s4;s1s6;s8;s8;s1;s12;s12;s13;s5s15;s14s16;s3s13;s18;s6;s7;s7;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s2;s14;s15;s17;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21150.inp" -scrdir="/scratch/" chk=000155703.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155703 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 16 14 14 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 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 2 2 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 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 19 9 12 6 33 18 7 8 24 16 40 41 7 9 20 21 22 10 11 23 25 26 27 28 29 30 31 32 13 14 15 18 17 34 16 35 17 36 19 37 38 39 1.4243 1.3693 1.4304 0.9726 1.2461 1.4566 1.4567 1.0195 1.4105 1.0113 1.0113 1.5305 1.5272 1.0959 1.0946 1.0981 1.526 1.5254 1.0975 1.097 1.0965 1.0953 1.0959 1.0957 1.0946 1.0967 1.096 1.3915 1.3917 1.3949 1.4565 1.395 1.0857 1.3948 1.0874 1.3947 1.0871 1.5238 1.0933 1.0926 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 7 7 8 16 16 40 2 2 2 7 7 9 4 4 4 6 6 21 4 4 4 10 10 11 1 1 1 6 6 25 8 8 8 27 27 28 8 8 8 30 30 31 1 1 13 12 12 15 12 12 17 13 13 16 5 5 15 14 14 16 3 3 13 18 18 18 37 37 38 1 2 4 4 4 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 10 10 10 11 11 11 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 19 19 19 12 33 8 24 24 40 41 41 7 9 20 9 20 20 6 21 22 21 22 22 10 11 23 11 23 23 6 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 14 14 15 18 18 17 34 34 16 35 35 15 17 17 16 36 36 13 19 19 37 38 39 38 39 39 116.6995 107.7447 110.9645 109.8571 109.8538 120.0564 120.0238 119.9197 108.1856 108.6817 106.9998 113.292 110.0599 109.4124 112.0829 112.5034 110.3827 107.0902 108.3043 106.1983 110.2848 109.4392 109.8094 111.0603 107.4242 108.7846 108.8428 112.5129 108.081 108.5091 109.3104 109.5428 110.7734 111.4304 111.0078 107.8844 107.5991 107.9905 112.7441 110.1421 111.9376 105.7801 108.9696 106.9263 120.6618 118.8836 120.4546 119.7769 121.0756 119.1476 119.7711 122.7936 117.4036 119.9949 120.9954 119.0038 120.0144 119.9792 120.0065 119.9961 119.333 120.6695 121.3721 118.4251 120.2028 110.8454 109.6345 108.9586 110.4743 107.3675 109.5125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 33 33 33 8 8 8 24 24 24 7 7 7 24 24 24 40 40 41 41 2 2 2 9 9 9 20 20 20 2 2 2 7 7 7 20 20 20 4 4 4 11 11 11 23 23 23 4 4 4 10 10 10 23 23 23 1 1 14 14 1 1 13 13 12 12 18 18 12 12 15 15 12 12 34 34 13 13 35 35 5 5 15 15 3 3 3 13 13 13 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 9 9 9 12 12 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 19 19 6 25 26 13 14 7 9 20 6 21 22 6 21 22 10 11 23 10 11 23 15 17 15 17 4 21 22 4 21 22 4 21 22 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 18 15 18 17 34 17 34 16 35 16 35 3 19 3 19 16 36 16 36 5 17 5 17 14 36 14 36 37 38 39 37 38 39 -150.7094 -30.4082 90.6719 149.9937 -29.9971 -64.5846 58.812 176.8628 177.5972 -61.6484 56.7794 55.9246 176.679 -64.8932 179.5512 57.091 -62.2549 -58.7743 178.7656 59.4197 -0.0596 179.9473 -179.9602 0.0466 -177.3439 58.8174 -55.3315 62.0929 -61.7458 -175.8946 -60.756 175.4053 61.2564 -61.6611 175.5949 56.1827 58.6205 -64.1235 176.4642 -178.1732 59.0828 -60.3294 178.633 -61.2521 59.1559 -59.8647 60.2502 -179.3417 58.9846 179.0995 -60.4925 -74.6416 167.464 48.6453 163.3623 45.468 -73.3507 45.3344 -72.56 168.6213 -179.9871 -0.0039 0.0036 179.9868 -179.9991 -2.1001 0.01 177.9091 -0.0132 -179.1195 -179.9968 0.897 29.9869 -149.9942 -150.0298 29.9891 -0.014 179.5577 -178.0247 1.547 -179.9839 0.0092 -0.8599 179.1333 179.9976 0.4317 0.0044 -179.5615 -146.9384 90.8372 -28.9994 33.0433 -89.1811 150.9822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 216 246 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= 12561 NPrTT= 63300 LenC2= 11372 LenP2D= 36082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.43D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00196 0.00388 0.00401 0.00435 0.00630 0.00713 0.00809 0.01128 0.01519 0.01535 0.01564 0.01926 0.01976 0.02076 0.02154 0.02157 0.02175 0.02180 0.02200 0.02392 0.02448 0.03669 0.04184 0.04440 0.04495 0.04817 0.04981 0.05536 0.05558 0.05598 0.05652 0.05689 0.05698 0.05827 0.05907 0.06932 0.07165 0.07443 0.09048 0.09450 0.11149 0.12029 0.12776 0.13192 0.15348 0.15873 0.15910 0.15970 0.15995 0.16000 0.16000 0.16001 0.16006 0.16027 0.16044 0.16057 0.16172 0.16211 0.16740 0.18114 0.18413 0.19378 0.21577 0.22523 0.22900 0.23338 0.24136 0.24662 0.24836 0.25015 0.25226 0.25897 0.27529 0.28527 0.29824 0.30069 0.30360 0.30732 0.33411 0.33887 0.33998 0.34053 0.34083 0.34103 0.34137 0.34196 0.34205 0.34242 0.34265 0.34330 0.34355 0.34437 0.34561 0.35087 0.35153 0.35352 0.35497 0.36625 0.37888 0.39144 0.40576 0.41862 0.42519 0.43980 0.44551 0.45540 0.45754 0.45756 0.46434 0.46801 0.47844 0.50007 0.53130 0.54864 0.83866 1.14467 RFO step: Lambda=-3.57417968D-08. 1 2 0.00079948 0.00000039 0.00000027 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.80991 2.62916 2.75086 1.90269 2.40141 2.80069 2.81656 1.94702 2.64329 1.91831 1.91826 2.92887 2.90706 2.09477 2.08675 2.10463 2.91499 2.91947 2.11555 2.08923 2.09011 2.08709 2.09011 2.09274 2.08689 2.09027 2.08858 2.70730 2.67682 2.68908 2.82983 2.65484 2.06905 2.67905 2.07004 2.69429 2.07277 2.89040 2.08631 2.09180 2.07970 2.08700 1.90827 2.03052 1.93279 1.92959 2.11221 2.10834 2.06249 1.94536 1.93773 1.84207 1.94644 1.90267 1.88531 1.93614 1.90265 1.98332 1.89095 1.87661 1.87110 1.89772 1.92776 1.93388 1.93427 1.88456 1.88541 1.82928 1.91516 1.90826 1.92769 1.93055 1.94910 1.93380 1.91982 1.94407 1.89216 1.88217 1.89030 1.94799 1.92997 1.91725 1.88423 1.88228 1.90075 2.06196 2.13157 2.08672 2.06827 2.13032 2.08324 2.11114 2.08288 2.08883 2.13100 2.08055 2.07100 2.11471 2.10684 2.06163 2.10631 2.08801 2.08874 2.15111 2.06310 2.06839 1.95362 1.93120 1.89185 1.88223 1.91834 1.88555 2.48435 -1.72882 0.41441 -2.49662 0.72764 -1.24150 0.93996 2.97852 -2.80510 -0.72427 1.36130 1.25569 -2.94667 -0.86109 -2.82737 1.32980 -0.75881 -0.60340 -2.72941 1.46516 0.00671 -3.13081 3.13032 -0.00720 -2.95708 1.23826 -0.77868 1.14951 -0.93833 -2.95527 -0.93066 -3.01850 1.24774 -1.00008 -3.06160 1.05473 1.18077 -0.88075 -3.04760 -3.01195 1.20971 -0.95714 -3.10355 -1.01171 1.08441 -0.98151 1.11033 -3.07674 1.08027 -3.11107 -1.01496 -0.97648 -3.07433 1.11042 -3.08078 1.10456 -0.99388 1.14114 -0.95671 -3.05515 -3.00970 0.18798 0.05142 -3.03409 3.03934 -0.07437 -0.01845 -3.13216 -0.05025 3.13018 3.03681 -0.06594 0.34925 -2.82994 -2.73579 0.36821 -0.01803 3.14077 3.09558 -0.02881 -3.12290 0.01472 -0.01994 3.11768 -3.12557 -0.00119 0.01997 -3.13883 -2.34611 1.83715 -0.22746 0.83116 -1.26877 2.94981 0.00006 0.00002 0.00003 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00001 0.00021 0.00001 -0.00002 0.00004 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00010 -0.00006 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00017 0.00005 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00009 -0.00009 0.00006 0.00010 -0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00007 -0.00007 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0.00001 -0.00004 -0.00003 -0.00012 -0.00026 -0.00007 -0.00021 -0.00002 -0.00006 0.00007 0.00003 -0.00001 -0.00004 -0.00002 -0.00005 0.00002 0.00006 0.00005 0.00009 0.00001 0.00004 0.00000 0.00014 0.00017 0.00014 0.00008 0.00003 -0.00003 -0.00003 0.00004 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00015 -0.00010 0.00001 0.00008 -0.00002 -0.00003 0.00005 -0.00005 0.00004 -0.00008 0.00000 0.00003 0.00006 -0.00001 -0.00003 -0.00004 0.00008 0.00003 -0.00002 0.00009 -0.00003 -0.00003 0.00002 -0.00003 -0.00002 0.00008 0.00001 -0.00002 -0.00005 0.00004 -0.00005 -0.00002 0.00003 0.00005 -0.00006 0.00000 0.00000 -0.00007 0.00006 0.00000 0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00004 -0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00004 -0.00001 0.00004 0.00005 -0.00001 -0.00005 0.00000 -0.00003 0.00003 -0.00025 -0.00026 -0.00033 0.00024 0.00033 0.00013 0.00012 0.00016 -0.00005 0.00002 -0.00005 -0.00010 -0.00003 -0.00010 0.00060 0.00054 0.00060 0.00061 0.00055 0.00061 0.00013 0.00013 0.00001 0.00001 0.00012 0.00011 0.00008 0.00010 0.00010 0.00006 0.00001 0.00000 -0.00003 -0.00013 -0.00016 -0.00009 -0.00017 -0.00020 -0.00013 -0.00009 -0.00012 -0.00005 0.00008 0.00001 0.00006 0.00011 0.00004 0.00009 0.00008 0.00002 0.00007 0.00052 0.00051 0.00050 0.00042 0.00041 0.00040 0.00046 0.00044 0.00044 0.00004 0.00006 -0.00005 -0.00003 -0.00006 -0.00002 0.00004 0.00008 0.00003 0.00004 0.00001 0.00002 0.00006 0.00011 0.00008 0.00013 0.00000 0.00005 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00007 -0.00002 -0.00008 -0.00014 -0.00017 -0.00018 -0.00018 -0.00022 -0.00023 0.00017 0.00004 0.00019 -0.00002 0.00002 0.00005 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00012 -0.00006 0.00000 0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00005 0.00005 -0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00007 -0.00032 -0.00005 -0.00001 0.00009 0.00000 -0.00002 0.00003 -0.00002 -0.00005 -0.00017 0.00005 0.00013 0.00005 -0.00004 -0.00001 -0.00006 0.00009 0.00010 -0.00008 0.00007 -0.00002 -0.00005 -0.00001 -0.00002 0.00003 0.00011 -0.00005 -0.00003 -0.00010 0.00008 -0.00001 -0.00001 -0.00001 0.00008 -0.00006 -0.00001 0.00001 -0.00004 0.00006 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00009 -0.00011 -0.00002 0.00005 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00006 -0.00001 0.00006 0.00004 -0.00003 -0.00001 0.00000 -0.00005 0.00006 -0.00026 -0.00034 -0.00040 0.00012 0.00018 0.00048 0.00050 0.00043 -0.00001 0.00008 -0.00007 -0.00008 0.00001 -0.00014 0.00077 0.00075 0.00076 0.00079 0.00077 0.00078 0.00021 0.00024 0.00014 0.00016 0.00034 0.00032 0.00031 0.00038 0.00035 0.00035 0.00020 0.00017 0.00017 -0.00037 -0.00033 -0.00031 -0.00039 -0.00035 -0.00033 -0.00017 -0.00013 -0.00010 0.00023 0.00015 0.00021 0.00025 0.00016 0.00022 0.00027 0.00018 0.00024 0.00058 0.00059 0.00058 0.00051 0.00052 0.00051 0.00052 0.00053 0.00052 0.00003 0.00010 -0.00003 0.00004 -0.00004 -0.00008 0.00002 -0.00002 0.00004 0.00005 -0.00003 -0.00001 -0.00006 -0.00015 0.00001 -0.00008 -0.00001 0.00000 0.00003 0.00004 -0.00001 -0.00004 -0.00002 -0.00005 0.00000 -0.00001 0.00002 0.00001 -0.00013 -0.00013 -0.00018 -0.00004 -0.00004 -0.00009 2.81008 2.62920 2.75104 1.90266 2.40143 2.80073 2.81656 1.94702 2.64334 1.91831 1.91826 2.92875 2.90700 2.09476 2.08678 2.10465 2.91501 2.91944 2.11552 2.08925 2.09008 2.08710 2.09013 2.09275 2.08690 2.09030 2.08857 2.70729 2.67687 2.68913 2.82982 2.65487 2.06904 2.67905 2.07003 2.69429 2.07277 2.89044 2.08633 2.09180 2.07969 2.08693 1.90796 2.03047 1.93277 1.92968 2.11221 2.10832 2.06252 1.94535 1.93769 1.84190 1.94649 1.90280 1.88536 1.93610 1.90264 1.98326 1.89105 1.87671 1.87102 1.89779 1.92774 1.93382 1.93426 1.88454 1.88544 1.82939 1.91511 1.90823 1.92759 1.93063 1.94909 1.93379 1.91981 1.94415 1.89210 1.88216 1.89031 1.94795 1.93003 1.91725 1.88421 1.88230 1.90074 2.06200 2.13155 2.08669 2.06830 2.13032 2.08322 2.11117 2.08297 2.08872 2.13098 2.08060 2.07097 2.11470 2.10682 2.06166 2.10629 2.08802 2.08875 2.15105 2.06309 2.06845 1.95366 1.93117 1.89184 1.88223 1.91829 1.88561 2.48409 -1.72916 0.41401 -2.49649 0.72783 -1.24103 0.94045 2.97895 -2.80511 -0.72419 1.36123 1.25561 -2.94666 -0.86123 -2.82660 1.33055 -0.75805 -0.60261 -2.72864 1.46594 0.00692 -3.13057 3.13045 -0.00704 -2.95674 1.23858 -0.77836 1.14989 -0.93798 -2.95492 -0.93046 -3.01833 1.24791 -1.00046 -3.06194 1.05442 1.18038 -0.88110 -3.04793 -3.01212 1.20959 -0.95724 -3.10332 -1.01156 1.08461 -0.98127 1.11050 -3.07652 1.08054 -3.11089 -1.01472 -0.97590 -3.07374 1.11100 -3.08027 1.10508 -0.99337 1.14166 -0.95618 -3.05463 -3.00967 0.18808 0.05139 -3.03405 3.03930 -0.07445 -0.01843 -3.13218 -0.05020 3.13024 3.03679 -0.06596 0.34919 -2.83008 -2.73578 0.36813 -0.01804 3.14076 3.09561 -0.02876 -3.12291 0.01468 -0.01996 3.11763 -3.12558 -0.00121 0.01999 -3.13882 -2.34624 1.83702 -0.22763 0.83112 -1.26881 2.94972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.003948 0.000800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.877654e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 19 9 12 6 33 18 7 8 24 16 40 41 7 9 20 21 22 10 11 23 25 26 27 28 29 30 31 32 13 14 15 18 17 34 16 35 17 36 19 37 38 39 1.4869 1.3913 1.4557 1.0069 1.2708 1.4821 1.4905 1.0303 1.3988 1.0151 1.0151 1.5499 1.5383 1.1085 1.1043 1.1137 1.5425 1.5449 1.1195 1.1056 1.106 1.1044 1.106 1.1074 1.1043 1.1061 1.1052 1.4326 1.4165 1.423 1.4975 1.4049 1.0949 1.4177 1.0954 1.4258 1.0969 1.5295 1.104 1.1069 1.1005 -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 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 9 6 7 7 8 16 16 40 2 2 2 7 7 9 4 4 4 6 6 21 4 4 4 10 10 11 1 1 1 6 6 25 8 8 8 27 27 28 8 8 8 30 30 31 1 1 13 12 12 15 12 12 17 13 13 16 5 5 15 14 14 16 3 3 13 18 18 18 37 37 38 1 2 4 4 4 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 10 10 10 11 11 11 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 19 19 19 12 33 8 24 24 40 41 41 7 9 20 9 20 20 6 21 22 21 22 22 10 11 23 11 23 23 6 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 14 14 15 18 18 17 34 34 16 35 35 15 17 17 16 36 36 13 19 19 37 38 39 38 39 39 119.5764 109.336 116.34 110.7405 110.5573 121.0208 120.7992 118.1722 111.4612 111.024 105.543 111.5226 109.0148 108.0201 110.9326 109.0136 113.6359 108.3435 107.5218 107.2063 108.7314 110.4524 110.8029 110.8257 107.9774 108.0258 104.8102 109.7305 109.335 110.4483 110.6123 111.6752 110.7986 109.9976 111.3869 108.4129 107.8406 108.306 111.6117 110.579 109.8502 107.9585 107.8469 108.9052 118.1418 122.1298 119.5603 118.5034 122.0585 119.3611 120.9596 119.3403 119.6809 122.0972 119.2068 118.6596 121.1638 120.7129 118.1229 120.6826 119.6339 119.6762 123.2494 118.207 118.5099 111.9342 110.6498 108.3951 107.8441 109.9129 108.034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 12 9 9 33 33 33 8 8 8 24 24 24 7 7 7 24 24 24 40 40 41 41 2 2 2 9 9 9 20 20 20 2 2 2 7 7 7 20 20 20 4 4 4 11 11 11 23 23 23 4 4 4 10 10 10 23 23 23 1 1 14 14 1 1 13 13 12 12 18 18 12 12 15 15 12 12 34 34 13 13 35 35 5 5 15 15 3 3 3 13 13 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 9 9 9 12 12 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 19 6 25 26 13 14 7 9 20 6 21 22 6 21 22 10 11 23 10 11 23 15 17 15 17 4 21 22 4 21 22 4 21 22 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 18 15 18 17 34 17 34 16 35 16 35 3 19 3 19 16 36 16 36 5 17 5 17 14 36 14 36 37 38 39 37 38 142.343 -99.0543 23.7438 -143.0456 41.6908 -71.1329 53.8555 170.6564 -160.7204 -41.4976 77.9969 71.9456 -168.8315 -49.337 -161.9964 76.192 -43.4768 -34.5721 -156.3837 83.9475 0.3847 -179.3819 179.3539 -0.4128 -169.4281 70.9473 -44.6148 65.8623 -53.7623 -169.3244 -53.323 -172.9475 71.4903 -57.3005 -175.4169 60.4316 67.6533 -50.4631 -174.6146 -172.5721 69.3115 -54.84 -177.8206 -57.9666 62.1319 -56.2367 63.6173 -176.2842 61.8948 -178.2512 -58.1528 -55.948 -176.146 63.6225 -176.5154 63.2865 -56.945 65.3826 -54.8155 -175.047 -172.4429 10.7704 2.9462 -173.8406 174.1412 -4.2611 -1.0572 -179.4594 -2.8789 179.3463 173.9965 -3.7782 20.0105 -162.1434 -156.7495 21.0966 -1.0331 179.9527 177.3638 -1.6505 -178.9291 0.8434 -1.1426 178.6299 -179.0822 -0.0683 1.1442 -179.8419 -134.4222 105.2609 -13.0323 47.6218 -72.6951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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 1.13218 0.85948 0.93434 0.89567 1.06588 1.24253 1.17240 0.24635 0.36941 0.32983 1.13226 0.85955 0.94037 0.90293 1.24818 1.22151 1.00172 0.44591 0.45683 0.23054 1.13250 0.85917 0.97396 0.86693 0.99775 1.25644 1.12437 0.30538 0.36409 0.32904 1.15936 0.83093 0.83594 0.77877 1.19101 0.91898 0.94694 0.40962 0.08778 0.13024 1.15901 0.83144 0.80762 0.75781 1.02242 1.07556 1.05994 0.30636 0.36423 0.33963 1.17439 0.81395 0.74128 0.56626 0.90520 0.86962 0.79499 0.10260 0.09444 0.09745 1.17425 0.81416 0.73088 0.63938 0.94908 0.86191 0.85772 0.22226 0.05712 0.12505 1.17433 0.81417 0.73544 0.51087 0.91083 0.80853 0.88698 0.13988 0.00570 0.03038 1.17432 0.81411 0.74685 0.60384 0.84878 0.93277 0.84707 0.06690 0.15133 0.12610 1.17423 0.81425 0.72753 0.68128 0.92975 0.90597 0.88747 0.23457 0.20814 0.16236 1.17421 0.81427 0.72737 0.68408 0.91154 0.91432 0.90245 0.20348 0.21881 0.17791 1.17431 0.81381 0.77243 0.26163 0.80411 0.87105 0.91175 0.04385 0.01660 0.09465 1.17422 0.81380 0.75357 0.40817 0.90419 0.87508 0.88847 -0.11006 0.03599 0.01653 1.17428 0.81405 0.74934 0.51856 0.89066 0.88357 0.88607 0.06767 0.20143 0.15388 1.17424 0.81398 0.74220 0.56636 0.89904 0.88661 0.87938 0.20487 0.21618 0.18373 1.17437 0.81402 0.76654 0.28859 0.82129 0.87468 0.89194 -0.00100 -0.08814 -0.12646 1.17428 0.81405 0.74495 0.55367 0.89475 0.86824 0.88855 0.19999 0.15311 0.18411 1.17457 0.81379 0.79076 0.34221 0.74453 0.90029 0.84136 0.15353 0.04682 0.10945 1.17418 0.81424 0.72926 0.69961 0.93926 0.87596 0.93504 0.24056 0.15670 0.21421 0.52281 0.26560 0.51804 0.23200 0.52042 0.25917 0.52483 0.28520 0.51529 0.25181 0.51481 0.26591 0.51925 0.25335 0.51458 0.27581 0.51189 0.25909 0.51625 0.27882 0.51707 0.24574 0.51452 0.27349 0.51236 0.25433 0.48927 0.14611 0.51961 0.22154 0.51961 0.23973 0.51930 0.25238 0.51255 0.25559 0.50952 0.25235 0.50810 0.23340 0.49803 0.19984 0.49786 0.19833 -3.1259 3.2163 4.4527 6.3200 -93.6223 -114.5908 -116.1632 -0.8169 -0.5609 -11.8489 14.5031 -6.4654 -8.0378 -0.8169 -0.5609 -11.8489 -119.4473 2.7773 18.5101 -43.1503 48.8942 54.2768 -28.5001 -13.0755 8.2696 -3.9017 -3948.6356 -1926.0176 -1363.3127 -149.5112 -140.8461 52.0531 -45.8097 -57.7862 -14.3746 -1071.3522 -829.7898 -513.8001 -54.9520 36.6923 -11.2173 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 0 244.1613999999999 AuxInfo=1/0/N:10,11,19,17,14,15,7,9,8,18,16,6,13,12,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3,14.3,17.1/rA:41OOO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4s6;s4;s1s6;s8;s8;s1;s12;s12;s13;s5s15;s14s16;s3s13;s18;s6;s7;s7;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s2;s14;s15;s17;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.785545 0.000000 2.747565 2.836464 0.000000 3.729741 3.776363 5.396946 0.000000 5.646070 7.648447 6.092509 9.259308 0.000000 2.397276 1.455690 3.670048 2.497993 7.796223 0.000000 2.958827 2.484375 4.057249 1.482059 8.600766 1.549890 0.000000 4.591785 4.999590 6.129386 1.490458 9.932307 3.847635 2.525503 0.000000 1.486942 2.468266 3.771944 3.055065 6.575211 1.538350 2.553059 4.259812 0.000000 5.868829 6.223937 7.613538 2.465269 11.079958 4.958314 3.817891 1.542549 5.306378 0.000000 4.230778 5.447281 5.922002 2.493480 9.066505 4.348815 3.188479 1.544916 4.299910 2.541798 0.000000 1.391293 3.737855 2.984739 5.072942 4.259976 3.621368 4.345919 5.882988 2.487753 7.114635 5.326403 0.000000 2.422474 4.224889 2.438037 6.095004 3.763974 4.520286 5.145917 6.804386 3.704647 8.158514 6.187812 1.432640 0.000000 2.457333 4.778703 4.372761 5.707655 3.738211 4.440693 5.270689 6.529049 3.013423 7.563326 5.898697 1.416512 2.461967 0.000000 3.711056 5.548510 3.667806 7.415975 2.453324 5.857483 6.541320 8.088765 4.897703 9.397546 7.345483 2.454204 1.423001 2.811317 0.000000 4.248030 6.312571 4.881478 7.877040 1.398770 6.412254 7.203052 8.582041 5.202641 9.752767 7.782380 2.861229 2.485697 2.459816 1.417694 0.000000 3.735401 5.959327 5.144365 7.100415 2.454889 5.783237 6.632439 7.863803 4.394299 8.893199 7.117970 2.455133 2.846400 1.404882 2.438888 1.425759 0.000000 2.893495 3.863301 1.270771 6.117729 4.971120 4.497409 4.926654 6.765060 4.178527 8.235290 6.290012 2.563658 1.497480 3.847269 2.521311 3.838577 4.339992 0.000000 4.359259 5.219110 2.406604 7.437613 5.201044 5.950745 6.226982 7.924728 5.695033 9.431801 7.342484 3.913470 2.601622 5.055943 2.965025 4.378587 5.244533 1.529536 0.000000 3.361059 2.052461 4.658934 2.690300 8.535404 1.108503 2.179556 4.165974 2.156467 4.997339 4.925971 4.482654 5.463008 5.095995 6.739769 7.177316 6.430490 5.507544 6.971000 0.000000 2.545379 2.812804 3.484935 2.117136 8.043671 2.167672 1.104262 2.655341 2.726466 4.146977 2.801343 3.881903 4.522277 4.935682 5.909870 6.663856 6.228568 4.232431 5.433256 3.078713 0.000000 3.845258 2.600116 4.295982 2.181836 9.412769 2.163773 1.113724 2.994297 3.487620 4.200489 3.902157 5.195291 5.818240 6.224432 7.238636 8.022478 7.556407 5.345212 6.532237 2.562365 1.785323 0.000000 5.079149 5.131574 6.132349 2.158689 10.482615 4.215801 2.705970 1.119499 4.894232 2.167650 2.170354 6.402608 7.148973 7.223083 8.479500 9.126218 8.543626 6.875735 7.914888 4.585474 2.746674 2.779975 0.000000 4.495587 4.064694 6.089125 1.030317 10.011147 2.814704 2.083165 2.088416 3.566142 2.501030 3.362596 5.822655 6.883252 6.386852 8.206526 8.628860 7.790728 6.896357 8.251251 2.590897 2.976858 2.438880 2.621975 0.000000 2.131490 3.422362 4.694316 2.661411 6.992233 2.185673 2.732477 3.746982 1.105571 4.594237 3.718414 3.070848 4.411372 3.276809 5.517941 5.652006 4.666452 5.013725 6.489627 2.560142 2.942754 3.790092 4.579397 3.184557 0.000000 2.126817 2.744461 4.117156 4.013569 6.243009 2.188109 3.514864 5.296870 1.106038 6.238206 5.367759 2.586957 3.782334 2.803546 4.796753 4.936113 4.061021 4.424398 5.943943 2.466141 3.770871 4.329375 5.948465 4.358034 1.829995 0.000000 6.624625 7.140728 8.285318 3.434415 11.677247 5.924115 4.677401 2.192970 6.223756 1.104439 2.768405 7.829070 8.807132 8.282863 10.011875 10.380888 9.564615 8.853360 9.950120 6.048678 4.830960 5.006291 2.522603 3.570747 5.496557 7.195933 0.000000 5.804984 6.414766 7.870267 2.696958 10.772079 5.033564 4.161855 2.183965 5.117793 1.106040 2.816502 6.951983 8.120372 7.197320 9.282510 9.479014 8.497747 8.393456 9.662598 4.992805 4.526735 4.743131 3.092379 2.697333 4.242537 5.953496 1.792986 0.000000 6.430753 6.325588 8.018962 2.752400 11.816004 5.122320 4.031558 2.202670 5.710529 1.107433 3.514028 7.735374 8.776414 8.227811 10.067947 10.462066 9.595926 8.767205 9.993374 4.967729 4.578672 4.181006 2.508248 2.380187 5.091725 6.574171 1.787632 1.794206 0.000000 3.486521 4.876178 4.946084 2.740755 8.263878 3.977670 2.894110 2.205239 3.884122 3.512582 1.104333 4.539635 5.247045 5.281421 6.419045 6.976071 6.460285 5.261995 6.258440 4.762481 2.166404 3.633021 2.560857 3.741763 3.537918 4.968155 3.807260 3.809640 4.376897 0.000000 5.204786 6.431541 6.694999 3.454418 9.776096 5.401107 4.141521 2.193538 5.388026 2.823071 1.106125 6.229390 6.981853 6.801369 8.083751 8.542967 7.945273 7.017631 7.923403 5.980291 3.683155 4.704868 2.476741 4.228589 4.808428 6.458148 2.597173 3.232819 3.818699 1.787828 0.000000 4.184642 5.737181 6.289607 2.774799 8.702118 4.508560 3.650891 2.183551 4.130481 2.760159 1.105230 5.141623 6.165286 5.452619 7.218737 7.455740 6.640553 6.525440 7.655270 5.004349 3.374404 4.538254 3.091384 3.571828 3.333864 5.104774 3.061472 2.580246 3.799878 1.785837 1.799235 0.000000 2.354522 1.006859 1.833978 4.143714 6.990953 2.025682 2.765548 5.188905 2.614451 6.547661 5.381110 3.173267 3.411293 4.395962 4.760651 5.666076 5.489322 2.885709 4.221651 2.897818 2.683922 2.971345 5.278062 4.634275 3.615900 2.969706 7.378165 6.766204 6.783128 4.636899 6.312140 5.707073 0.000000 2.703380 4.916067 5.066109 5.300646 4.618652 4.290677 5.121582 6.156930 2.758448 7.016033 5.605188 2.173751 3.452103 1.094893 3.905827 3.448475 2.166984 4.731761 6.030416 4.776182 4.948793 6.144281 6.974712 5.894337 2.710840 2.519879 7.768806 6.523656 7.666234 5.178092 6.545454 5.009683 4.734474 0.000000 4.593274 6.177928 3.943505 8.252004 2.677389 6.655596 7.278973 8.872395 5.838795 10.239917 8.114424 3.447117 2.178563 3.906664 1.095420 2.167816 3.429362 2.715285 2.563819 7.569086 6.588326 7.878283 9.165775 9.057979 6.514570 5.759786 10.817374 10.196079 10.903833 7.127533 8.788585 8.077113 5.315836 5.001224 0.000000 4.620641 6.822356 6.218340 7.730165 2.694800 6.533219 7.414280 8.489731 5.070166 9.388535 7.727984 3.444021 3.943204 2.168106 3.436380 2.187335 1.096865 5.436234 6.312759 7.069586 7.080166 8.383318 9.256167 8.368193 5.187766 4.644084 10.054240 8.879958 10.103682 7.177024 8.542369 7.122414 6.442843 2.489543 4.339375 0.000000 4.670492 5.986473 3.220722 7.753462 4.940965 6.525011 6.673092 8.085901 6.109094 9.568780 7.306877 4.120834 2.832271 5.125515 2.923575 4.237830 5.178815 2.195430 1.104026 7.585459 5.773262 7.075089 8.111518 8.641697 6.767502 6.426453 9.996326 9.771392 10.229632 6.215297 7.786978 7.574142 4.987272 6.113574 2.445103 6.200416 0.000000 5.022731 5.712883 3.048081 8.278018 4.939416 6.569798 7.035885 8.874993 6.270176 10.368366 8.335411 4.384363 2.989157 5.379000 2.970371 4.320050 5.356677 2.181501 1.106935 7.521460 6.331503 7.326075 8.897728 9.042154 7.131925 6.340291 10.936999 10.554685 10.899970 7.266996 8.962940 8.591211 4.761664 6.409779 2.297079 6.376805 1.786936 0.000000 4.843283 5.270620 2.490744 7.501698 6.301155 6.106152 6.215108 7.916097 6.113980 9.452706 7.439770 4.672423 3.498058 5.928522 4.043705 5.459419 6.254694 2.147797 1.100528 7.122908 5.417410 6.343866 7.751627 8.289004 6.926782 6.461863 9.934403 9.804561 9.951087 6.352784 7.956351 7.900599 4.286050 6.836871 3.654881 7.337076 1.804904 1.786265 0.000000 6.227048 8.096514 6.262980 9.901611 1.015128 8.379947 9.143744 10.541250 7.261512 11.757697 9.659950 4.863431 4.094654 4.564177 2.677645 2.109637 3.378606 5.076594 5.010441 9.168366 8.527640 9.888788 11.012917 10.678972 7.753421 6.966338 12.330448 11.517434 12.492004 8.791052 10.328449 9.378824 7.365582 5.514592 2.468970 3.707087 4.701493 4.606772 6.088551 0.000000 6.230413 8.295518 6.959331 9.727906 1.015101 8.335908 9.183402 10.412065 7.020580 11.467252 9.530950 4.856819 4.587923 4.066915 3.373618 2.107379 2.670278 5.883538 6.197828 9.001205 8.681184 10.050067 11.041372 10.447031 7.336103 6.616842 12.067534 11.069611 12.216805 8.806056 10.245098 9.062102 7.712447 4.775394 3.689097 2.477808 5.925026 5.947084 7.298299 1.741816 0.000000 0.5955107 0.1749497 0.1587790 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= 226 226 226 226 226 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 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= 12561 NPrTT= 63300 LenC2= 10899 LenP2D= 34182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.81D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -880.254804655017 -880.405822977450 -0.151018322433 -880.559296105673 -0.153473128223 -877.553036411650 3.006259694023 -880.347785336623 -2.794748924974 -880.662265409822 -0.314480073199 -880.676023096781 -0.013757686958 -880.679432878675 -0.003409781894 -880.679837969080 -0.000405090405 -880.679846337531 -0.000008368451 -880.679848259843 -0.000001922312 -880.679970174071 -0.000121914228 -880.679971072468 -0.000000898398 -880.679970774779 0.000000297689 -880.679971223774 -0.000000448995 -880.679971232777 -0.000000009003 -880.679971234803 -0.000000002026 -880.679971235003 -0.000000000201 -880.679971235020 -0.000000000016 -880.679971235047 -0.000000000027 -880.679971235 20 8.776564608431e+02 -5.092117948199e+03 1.815790678774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22980936e+00 1.26538260e+00 1.75181804e+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 8 7 7 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 1 1 0.011964010 0.009291107 -0.023590277 0.018291884 -0.023404534 -0.008283482 0.019066270 -0.017535254 -0.020967375 -0.013824053 -0.002490779 0.001770827 0.008322810 -0.004287375 -0.003130318 -0.007019487 0.009431600 -0.000522993 -0.000153576 -0.011898816 0.001478675 -0.007364211 0.013760470 0.005274727 0.015608995 -0.011497897 0.021193098 -0.000256591 0.002108871 0.002881539 0.001942656 0.012379050 -0.006815516 0.005078347 -0.017507602 0.007802985 -0.005470877 0.013086906 -0.008444287 -0.015245717 -0.002855737 0.015415329 -0.005020842 0.004779077 0.001386571 -0.032409505 0.018027192 0.009585033 0.005628797 -0.012076169 0.008022969 0.002265659 0.015486079 -0.008882257 0.003241791 0.000078141 0.009744025 0.002409561 -0.005913138 0.004066584 -0.006039480 0.004504323 0.000383485 0.011075915 -0.004913372 -0.007554708 0.014150209 0.002006517 -0.007008950 0.003760827 -0.004933102 0.009530979 -0.003156779 0.005360209 0.004859358 0.001570126 -0.008747656 0.003039483 0.003260542 0.005603948 -0.001215836 -0.006013508 -0.001010241 0.000795277 0.003661020 -0.003018889 0.006343907 -0.000167814 -0.003348864 -0.004900803 0.002212451 0.006520165 0.000781237 -0.005117826 -0.003555144 0.002821922 -0.011742457 0.005329311 -0.013225569 0.004888278 -0.003292460 0.000070065 -0.000131038 0.004198845 -0.003573934 -0.003829469 -0.001480377 0.004810708 -0.004973030 0.005936169 0.004387818 -0.006410185 0.004100446 -0.004586638 0.002292300 -0.001048834 -0.006073771 -0.003155820 0.002288350 0.000322188 -0.003190185 0.000539463 0.002007925 0.032409505 0.008960544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.710283902708 -880.710292612141 -0.000008709433 -880.710292492031 0.000000120110 -880.710292649808 -0.000000157777 -880.710292654466 -0.000000004658 -880.710292656665 -0.000000002199 -880.710292656736 -0.000000000071 -880.710292656765 -0.000000000029 -880.710292657 8 8.763590476259e+02 -4.974444146952e+03 1.757990895518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 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 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 -18.777686 -18.754428 -18.712046 -14.014830 -13.966748 -9.994176 -9.965528 -9.959561 -9.935829 -9.930126 -9.922885 -9.918521 -9.917466 -9.914586 -9.913074 -9.899054 -9.896262 -9.878046 -9.868288 -0.961081 -0.944615 -0.885178 -0.848532 -0.807769 -0.772683 -0.707936 -0.696892 -0.676969 -0.664966 -0.645337 -0.608801 -0.593664 -0.585436 -0.552273 -0.519843 -0.511433 -0.503689 -0.486128 -0.469431 -0.454487 -0.425662 -0.422581 -0.416099 -0.412436 -0.405039 -0.401251 -0.395525 -0.392366 -0.384123 -0.380501 -0.360879 -0.355282 -0.348253 -0.340671 -0.333456 -0.332279 -0.327304 -0.323642 -0.315459 -0.307184 -0.305477 -0.295079 -0.287541 -0.277314 -0.271577 -0.239091 -0.238066 -0.234612 -0.198687 -0.184767 -0.169475 -0.156648 -0.092278 -0.030530 -0.002511 0.042766 0.057679 0.074999 0.081509 0.090942 0.101313 0.106177 0.109290 0.112417 0.119517 0.122430 0.129512 0.130473 0.135529 0.139595 0.145251 0.151693 0.159203 0.166726 0.171433 0.175562 0.178668 0.180242 0.188818 0.191570 0.196136 0.199380 0.202164 0.217024 0.225149 0.227594 0.229958 0.235574 0.244865 0.249841 0.251577 0.255558 0.260077 0.269495 0.271908 0.284154 0.285246 0.291852 0.298072 0.301641 0.317405 0.326049 0.331699 0.336623 0.340698 0.344367 0.350982 0.353095 0.362797 0.374083 0.379865 0.383537 0.386488 0.391460 0.397706 0.407324 0.412193 0.414699 0.419672 0.432423 0.436261 0.441684 0.443676 0.455366 0.462015 0.470255 0.480957 0.490049 0.509101 0.511087 0.524607 0.529393 0.559426 0.568635 0.597703 0.604149 0.618853 0.636099 0.654055 0.658513 0.668597 0.692749 0.714921 0.722349 0.756280 0.771770 0.790297 0.802096 0.823444 0.838675 0.861996 0.882533 0.891118 0.901724 0.904441 0.928849 0.935437 0.951521 0.959722 0.971137 0.983239 0.992695 1.008811 1.009715 1.021107 1.044234 1.052576 1.061780 1.075604 1.082614 1.097045 1.102227 1.113878 1.130725 1.139272 1.140021 1.156313 1.162819 1.175134 1.187953 1.207941 1.247185 1.268997 1.288018 1.301642 1.319765 1.356006 1.360437 1.387308 1.439097 1.473534 1.557672 1.677704 1.761674 1.825457 22.275647 22.490250 22.505257 22.528022 22.567979 22.592119 22.617054 22.621865 22.641303 22.655594 22.664903 22.685247 22.700397 22.775936 31.487263 31.525467 41.538924 41.574321 41.598710 29.115981 29.116863 29.118078 22.047231 22.049306 15.957210 15.955789 15.957091 15.957925 15.959215 15.953695 15.961389 15.954816 15.953763 15.954207 15.954599 15.957756 15.956662 15.956785 2.479433 2.650296 2.500369 1.838070 1.739139 1.642910 1.600613 1.575471 1.633740 1.548333 1.741475 1.350061 1.588879 1.509990 1.563454 1.468271 1.624604 1.374853 1.357115 1.521291 1.634362 1.301222 1.283185 1.352634 1.383402 1.196084 1.386158 1.095494 1.416874 1.102329 1.448245 1.231510 1.522465 1.281820 1.623718 1.419513 1.119403 1.408121 1.141428 1.521892 1.284696 1.445241 1.483277 1.284215 1.251241 1.974590 2.068612 1.479451 1.793832 2.371309 2.259016 1.767688 1.699771 1.798232 1.599941 1.798261 1.567223 1.729020 1.335678 1.276546 1.262381 1.653209 1.228750 1.242360 1.179128 1.340188 1.140916 1.481376 1.225585 1.157965 1.249290 1.329696 1.494542 1.505416 1.330492 1.174445 1.143633 1.341477 1.330789 1.195167 1.281624 1.212548 1.391774 1.603569 1.590209 1.692459 1.690496 1.688003 1.599470 1.392399 1.535520 1.222881 1.791892 1.448926 1.326824 1.457768 1.350440 1.400020 1.581545 1.402670 1.400489 1.476353 1.850644 1.504476 1.404605 1.835509 1.421388 1.705480 1.834328 1.883358 1.718915 2.337227 1.981381 2.094984 1.786435 2.030114 1.961517 2.178950 1.886716 2.024628 2.095982 2.232982 2.531762 2.406020 2.478219 2.038886 2.243693 2.317738 2.184295 1.983183 1.863669 2.185082 2.003903 1.945308 2.113932 2.155124 2.104610 3.450919 2.482840 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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 1.13228 0.85943 0.93718 0.90964 0.99468 1.17303 1.27563 0.20764 0.38737 0.41046 1.13230 0.85951 0.93926 0.91239 1.21405 1.19605 1.04068 0.41800 0.44647 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0.58967 0.91395 0.81156 0.91018 0.20515 0.26142 0.12675 1.17439 0.81408 0.76456 0.30976 0.82835 0.80215 0.93879 -0.06373 0.14959 -0.25462 1.17434 0.81410 0.74642 0.55965 0.91815 0.79724 0.90801 0.15046 0.24608 0.10905 1.17466 0.81382 0.79262 0.35842 0.82105 0.71673 0.90640 0.07326 0.12630 0.07142 1.17420 0.81425 0.72742 0.71655 0.92884 0.90745 0.89969 0.22446 0.19309 0.19924 0.51733 0.28499 0.51450 0.25557 0.51263 0.25614 0.51591 0.29676 0.50807 0.24492 0.50941 0.26406 0.51357 0.26186 0.51030 0.27473 0.50848 0.27058 0.51126 0.28085 0.51207 0.26185 0.51038 0.29209 0.50906 0.27860 0.45625 0.16144 0.51413 0.24005 0.51687 0.25079 0.51461 0.26310 0.50625 0.25325 0.50444 0.26098 0.50551 0.23134 0.49554 0.19808 0.49541 0.19656 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 O N N 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 H H -0.287332 -0.471000 -0.244631 -0.337875 -0.712760 -0.103967 -0.436539 -0.020498 -0.309917 -0.721178 -0.664406 0.210071 0.244771 -0.329186 -0.548291 0.536683 -0.423501 0.145308 -0.785198 0.197679 0.229930 0.231237 0.187339 0.247015 0.226532 0.224564 0.214973 0.220943 0.207890 0.226079 0.197538 0.212339 0.382307 0.245818 0.232337 0.222293 0.240492 0.234582 0.263154 0.306381 0.308025 0.00000 -2.07035504e+00 7.88115861e-01 1.02910674e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2623 2.0032 2.6157 6.2086 -75.2999 -121.0234 -110.9300 0.7851 6.9458 -10.6694 27.1179 -18.6057 -8.5122 0.7851 6.9458 -10.6694 -170.5126 -47.4389 -1.7117 7.9623 -6.6491 13.0421 -51.5493 -10.6327 7.8031 3.0629 -5255.2634 -998.3944 -1825.4792 -338.9575 -614.3938 -237.4500 -135.7953 -587.3649 -151.3372 -1334.5964 -1316.3777 -486.6011 -98.6278 -152.2876 -80.9505 0 -880.7102927 9.119E-9 1.56E-5 20.1614869,-13.8328655,-6.3286214,0.5836682,5.1640061,-7.9324569 C01 [X(C14H22N2O3)] -2.070355 0.7881159 1.0291067 @ -0.000015522 0.000040864 -0.000013317 -0.000008988 -0.000033258 -0.000045118 0.000019799 -0.000003480 -0.000005567 0.000014172 0.000009125 0.000011785 -0.000033006 -0.000001237 0.000000909 0.000017803 0.000049002 0.000056436 -0.000034643 -0.000026139 -0.000017143 -0.000013958 0.000001303 0.000000868 0.000025013 -0.000049176 -0.000013374 -0.000000721 -0.000007143 -0.000012068 0.000007109 -0.000019979 0.000009916 -0.000006054 -0.000003638 -0.000027795 0.000028859 -0.000005320 0.000009455 0.000024035 0.000000806 -0.000002499 -0.000022651 0.000008521 -0.000012699 0.000031523 -0.000001120 0.000003699 -0.000025987 -0.000008670 0.000009349 -0.000036355 0.000015187 0.000018187 -0.000006347 -0.000011843 -0.000022767 -0.000003620 -0.000008648 -0.000013133 0.000002570 0.000008324 -0.000007255 0.000007383 0.000010733 -0.000006517 -0.000000373 -0.000000342 0.000002824 -0.000003363 -0.000005834 -0.000000073 0.000008469 -0.000004277 0.000004456 -0.000003583 0.000008612 0.000000773 0.000000519 0.000002265 0.000004513 0.000001160 -0.000001645 0.000005260 0.000005322 -0.000001777 0.000003447 -0.000001571 0.000002004 -0.000000979 -0.000002437 0.000009069 0.000003693 0.000003077 0.000000972 0.000002836 0.000021606 0.000006812 0.000018420 -0.000010852 -0.000006815 0.000005435 -0.000001703 -0.000001206 0.000008011 0.000002366 -0.000003084 0.000000790 -0.000001900 0.000014548 0.000000095 0.000000723 0.000007251 0.000007904 0.000001196 0.000013503 0.000009136 0.000004329 -0.000003438 -0.000001783 0.000006603 -0.000000831 0.000003888 244.1613999999999 AuxInfo=1/0/N:10,11,19,17,14,15,7,9,8,18,16,6,13,12,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3,14.3,17.1/rA:41OOO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4s6;s4;s1s6;s8;s8;s1;s12;s12;s13;s5s15;s14s16;s3s13;s18;s6;s7;s7;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s2;s14;s15;s17;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000155703 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:10,11,19,17,14,15,7,9,8,18,16,6,13,12,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3,14.3,17.1/rA:41OOO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4s6;s4;s1s6;s8;s8;s1;s12;s12;s13;s5s15;s14s16;s3s13;s18;s6;s7;s7;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s2;s14;s15;s17;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19739.inp" -scrdir="/scratch/" chk=000155703-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 000155703 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 16 14 14 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 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 2 2 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 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| 0.000232 0.000052 0.079046 0.027025 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.638394e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1459.3839507221 234 544 234 72 72 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 0 244.1613999999999 AuxInfo=1/0/N:10,11,19,17,14,15,7,9,8,18,16,6,13,12,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3,14.3,17.1/rA:41OOO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4s6;s4;s1s6;s8;s8;s1;s12;s12;s13;s5s15;s14s16;s3s13;s18;s6;s7;s7;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s2;s14;s15;s17;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.785544 0.000000 2.747565 2.836464 0.000000 3.729742 3.776364 5.396946 0.000000 5.646070 7.648447 6.092509 9.259308 0.000000 2.397276 1.455690 3.670047 2.497994 7.796222 0.000000 2.958827 2.484374 4.057249 1.482060 8.600766 1.549889 0.000000 4.591785 4.999590 6.129386 1.490457 9.932307 3.847635 2.525503 0.000000 1.486942 2.468266 3.771944 3.055065 6.575211 1.538350 2.553059 4.259812 0.000000 5.868829 6.223936 7.613537 2.465268 11.079957 4.958314 3.817891 1.542548 5.306378 0.000000 4.230778 5.447281 5.922003 2.493480 9.066505 4.348815 3.188479 1.544916 4.299910 2.541798 0.000000 1.391293 3.737854 2.984739 5.072942 4.259976 3.621367 4.345918 5.882987 2.487753 7.114634 5.326403 0.000000 2.422474 4.224888 2.438037 6.095004 3.763975 4.520286 5.145916 6.804385 3.704647 8.158514 6.187811 1.432640 0.000000 2.457333 4.778702 4.372761 5.707655 3.738211 4.440693 5.270689 6.529049 3.013423 7.563326 5.898696 1.416513 2.461968 0.000000 3.711056 5.548510 3.667806 7.415975 2.453324 5.857483 6.541319 8.088764 4.897703 9.397545 7.345482 2.454204 1.423002 2.811317 0.000000 4.248030 6.312570 4.881478 7.877040 1.398770 6.412254 7.203052 8.582041 5.202641 9.752767 7.782380 2.861229 2.485698 2.459816 1.417695 0.000000 3.735400 5.959326 5.144365 7.100415 2.454889 5.783237 6.632439 7.863802 4.394299 8.893199 7.117969 2.455134 2.846400 1.404882 2.438888 1.425759 0.000000 2.893494 3.863301 1.270771 6.117729 4.971120 4.497408 4.926653 6.765059 4.178527 8.235289 6.290012 2.563657 1.497479 3.847269 2.521311 3.838577 4.339992 0.000000 4.359258 5.219109 2.406604 7.437613 5.201044 5.950745 6.226981 7.924728 5.695033 9.431801 7.342483 3.913470 2.601621 5.055943 2.965025 4.378587 5.244533 1.529536 0.000000 3.361058 2.052461 4.658934 2.690301 8.535403 1.108503 2.179556 4.165974 2.156467 4.997339 4.925971 4.482653 5.463007 5.095995 6.739769 7.177316 6.430490 5.507543 6.970999 0.000000 2.545380 2.812804 3.484936 2.117135 8.043671 2.167672 1.104261 2.655341 2.726467 4.146976 2.801343 3.881903 4.522277 4.935682 5.909870 6.663856 6.228568 4.232431 5.433257 3.078712 0.000000 3.845258 2.600115 4.295981 2.181836 9.412769 2.163773 1.113723 2.994297 3.487620 4.200489 3.902157 5.195291 5.818239 6.224432 7.238635 8.022477 7.556407 5.345211 6.532236 2.562364 1.785323 0.000000 5.079149 5.131574 6.132349 2.158689 10.482615 4.215801 2.705970 1.119499 4.894232 2.167650 2.170355 6.402608 7.148973 7.223083 8.479500 9.126218 8.543626 6.875734 7.914888 4.585474 2.746674 2.779974 0.000000 4.495588 4.064694 6.089126 1.030317 10.011147 2.814705 2.083165 2.088416 3.566143 2.501029 3.362597 5.822655 6.883252 6.386852 8.206526 8.628861 7.790728 6.896357 8.251251 2.590898 2.976858 2.438880 2.621974 0.000000 2.131490 3.422362 4.694317 2.661412 6.992232 2.185673 2.732477 3.746981 1.105572 4.594237 3.718413 3.070848 4.411372 3.276808 5.517941 5.652006 4.666451 5.013724 6.489627 2.560143 2.942754 3.790092 4.579397 3.184558 0.000000 2.126816 2.744460 4.117156 4.013569 6.243009 2.188108 3.514864 5.296869 1.106037 6.238206 5.367759 2.586956 3.782334 2.803546 4.796752 4.936113 4.061020 4.424397 5.943942 2.466141 3.770870 4.329374 5.948465 4.358035 1.829995 0.000000 6.624625 7.140728 8.285318 3.434414 11.677247 5.924115 4.677401 2.192971 6.223757 1.104439 2.768406 7.829070 8.807132 8.282863 10.011875 10.380889 9.564615 8.853360 9.950120 6.048678 4.830960 5.006291 2.522603 3.570747 5.496557 7.195934 0.000000 5.804984 6.414766 7.870268 2.696958 10.772079 5.033565 4.161856 2.183966 5.117794 1.106041 2.816503 6.951983 8.120373 7.197320 9.282510 9.479014 8.497747 8.393455 9.662598 4.992805 4.526735 4.743131 3.092380 2.697333 4.242537 5.953496 1.792986 0.000000 6.430753 6.325588 8.018962 2.752400 11.816005 5.122320 4.031559 2.202670 5.710530 1.107433 3.514028 7.735374 8.776415 8.227812 10.067947 10.462066 9.595926 8.767205 9.993374 4.967730 4.578672 4.181006 2.508248 2.380187 5.091725 6.574171 1.787632 1.794205 0.000000 3.486521 4.876177 4.946084 2.740755 8.263878 3.977670 2.894109 2.205239 3.884122 3.512582 1.104333 4.539635 5.247045 5.281421 6.419045 6.976072 6.460285 5.261994 6.258439 4.762481 2.166403 3.633020 2.560857 3.741763 3.537918 4.968155 3.807260 3.809640 4.376897 0.000000 5.204786 6.431541 6.694999 3.454418 9.776096 5.401107 4.141521 2.193538 5.388026 2.823071 1.106125 6.229390 6.981853 6.801369 8.083750 8.542967 7.945273 7.017630 7.923403 5.980291 3.683155 4.704868 2.476742 4.228589 4.808428 6.458148 2.597174 3.232819 3.818700 1.787828 0.000000 4.184642 5.737181 6.289607 2.774798 8.702118 4.508560 3.650891 2.183551 4.130481 2.760158 1.105229 5.141623 6.165286 5.452619 7.218737 7.455740 6.640553 6.525439 7.655269 5.004349 3.374404 4.538254 3.091384 3.571829 3.333864 5.104774 3.061472 2.580246 3.799879 1.785838 1.799235 0.000000 2.354522 1.006858 1.833978 4.143714 6.990953 2.025682 2.765547 5.188905 2.614451 6.547660 5.381110 3.173267 3.411293 4.395963 4.760652 5.666077 5.489322 2.885709 4.221650 2.897818 2.683922 2.971345 5.278062 4.634276 3.615900 2.969707 7.378165 6.766204 6.783128 4.636899 6.312140 5.707073 0.000000 2.703379 4.916066 5.066108 5.300645 4.618651 4.290677 5.121582 6.156929 2.758448 7.016033 5.605187 2.173751 3.452103 1.094892 3.905826 3.448474 2.166983 4.731760 6.030416 4.776182 4.948792 6.144281 6.974712 5.894338 2.710839 2.519879 7.768806 6.523656 7.666234 5.178092 6.545453 5.009683 4.734475 0.000000 4.593274 6.177928 3.943505 8.252005 2.677390 6.655596 7.278973 8.872394 5.838796 10.239917 8.114424 3.447117 2.178563 3.906664 1.095420 2.167816 3.429363 2.715286 2.563819 7.569086 6.588327 7.878283 9.165775 9.057980 6.514570 5.759786 10.817375 10.196079 10.903834 7.127533 8.788585 8.077113 5.315836 5.001224 0.000000 4.620642 6.822356 6.218340 7.730165 2.694799 6.533219 7.414280 8.489731 5.070166 9.388535 7.727984 3.444022 3.943205 2.168107 3.436379 2.187334 1.096864 5.436234 6.312759 7.069586 7.080167 8.383318 9.256167 8.368194 5.187766 4.644084 10.054240 8.879959 10.103683 7.177024 8.542370 7.122414 6.442844 2.489544 4.339375 0.000000 4.670492 5.986473 3.220722 7.753462 4.940965 6.525011 6.673092 8.085901 6.109094 9.568780 7.306877 4.120834 2.832271 5.125515 2.923575 4.237830 5.178815 2.195430 1.104026 7.585459 5.773263 7.075089 8.111518 8.641698 6.767502 6.426453 9.996327 9.771392 10.229633 6.215297 7.786978 7.574142 4.987273 6.113574 2.445103 6.200416 0.000000 5.022731 5.712883 3.048081 8.278019 4.939416 6.569798 7.035885 8.874992 6.270176 10.368366 8.335411 4.384363 2.989157 5.379001 2.970372 4.320051 5.356678 2.181502 1.106935 7.521460 6.331503 7.326075 8.897728 9.042154 7.131926 6.340291 10.937000 10.554686 10.899971 7.266996 8.962940 8.591211 4.761664 6.409779 2.297079 6.376805 1.786936 0.000000 4.843283 5.270619 2.490743 7.501698 6.301155 6.106151 6.215107 7.916097 6.113980 9.452705 7.439770 4.672423 3.498058 5.928522 4.043705 5.459419 6.254694 2.147797 1.100528 7.122908 5.417411 6.343866 7.751627 8.289004 6.926782 6.461863 9.934403 9.804561 9.951088 6.352783 7.956351 7.900599 4.286050 6.836870 3.654881 7.337076 1.804904 1.786264 0.000000 6.227048 8.096513 6.262980 9.901611 1.015129 8.379946 9.143743 10.541249 7.261512 11.757697 9.659950 4.863431 4.094655 4.564177 2.677645 2.109637 3.378606 5.076594 5.010441 9.168366 8.527641 9.888787 11.012918 10.678973 7.753421 6.966338 12.330448 11.517435 12.492004 8.791052 10.328449 9.378824 7.365582 5.514592 2.468969 3.707087 4.701493 4.606772 6.088551 0.000000 6.230413 8.295517 6.959331 9.727906 1.015101 8.335908 9.183402 10.412064 7.020580 11.467252 9.530949 4.856819 4.587923 4.066915 3.373618 2.107379 2.670277 5.883538 6.197828 9.001205 8.681184 10.050066 11.041372 10.447031 7.336103 6.616841 12.067533 11.069611 12.216805 8.806056 10.245097 9.062102 7.712447 4.775393 3.689097 2.477807 5.925026 5.947085 7.298299 1.741817 0.000000 C14H22N2O3 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 0 244.1613999999999 AuxInfo=1/0/N:10,11,19,17,14,15,7,9,8,18,16,6,13,12,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3,14.3,17.1/rA:41OOO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4s6;s4;s1s6;s8;s8;s1;s12;s12;s13;s5s15;s14s16;s3s13;s18;s6;s7;s7;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s2;s14;s15;s17;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5955107 0.1749497 0.1587790 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= 12561 NPrTT= 63300 LenC2= 10899 LenP2D= 34182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.81D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -880.310754972784 -880.449713274209 -0.138958301425 -880.590172209434 -0.140458935225 -877.821008794723 2.769163414711 -880.374880846375 -2.553872051652 -880.693396873723 -0.318516027348 -880.706267177511 -0.012870303788 -880.709710169796 -0.003442992285 -880.710161687411 -0.000451517615 -880.710170819726 -0.000009132315 -880.710172999748 -0.000002180022 -880.710350760367 -0.000177760620 -880.710350995905 -0.000000235537 -880.710350999947 -0.000000004042 -880.710351193943 -0.000000193996 -880.710351211133 -0.000000017189 -880.710351211694 -0.000000000562 -880.710351211777 -0.000000000083 -880.710351211787 -0.000000000010 -880.710351212 19 8.763587668904e+02 -4.974443722437e+03 1.757990653613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502096. 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= 27495 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= 1.17D-14 1.00D-09 XBig12= 4.50D+02 1.34D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.59D+02 1.60D+00. 123 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 4.06D-01 5.49D-02. 123 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.43D-04 1.38D-03. 65 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 8.86D-09 6.84D-06. 4 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 8.24D-13 1.40D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 5.83D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 563 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.069 13.305 185.531 -18.573 15.420 133.301 401.567 36.201 366.973 -47.268 44.120 220.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3235.600S 2017-08-31T18:10:26.000+02:00 -18.77770 -18.75442 -18.71205 -14.01483 -13.96677 -9.99418 -9.96552 -9.95957 -9.93584 -9.93014 -9.92289 -9.91853 -9.91746 -9.91459 -9.91307 -9.89905 -9.89627 -9.87805 -9.86830 -0.96108 -0.94461 -0.88518 -0.84853 -0.80777 -0.77268 -0.70794 -0.69690 -0.67697 -0.66496 -0.64534 -0.60880 -0.59367 -0.58544 -0.55228 -0.51985 -0.51144 -0.50369 -0.48613 -0.46943 -0.45449 -0.42566 -0.42259 -0.41610 -0.41244 -0.40504 -0.40126 -0.39552 -0.39237 -0.38413 -0.38050 -0.36088 -0.35528 -0.34825 -0.34067 -0.33346 -0.33228 -0.32730 -0.32364 -0.31546 -0.30718 -0.30548 -0.29508 -0.28754 -0.27731 -0.27158 -0.23909 -0.23807 -0.23461 -0.19868 -0.18477 -0.16948 -0.15666 -0.09227 -0.03053 -0.00251 0.04276 0.05767 0.07500 0.08151 0.09094 0.10131 0.10618 0.10929 0.11242 0.11952 0.12243 0.12951 0.13047 0.13553 0.13960 0.14526 0.15168 0.15919 0.16673 0.17144 0.17556 0.17867 0.18024 0.18881 0.19158 0.19614 0.19937 0.20217 0.21703 0.22515 0.22759 0.22995 0.23557 0.24485 0.24983 0.25157 0.25556 0.26007 0.26953 0.27191 0.28415 0.28526 0.29185 0.29806 0.30164 0.31738 0.32605 0.33170 0.33663 0.34068 0.34434 0.35097 0.35309 0.36278 0.37407 0.37986 0.38353 0.38648 0.39143 0.39768 0.40732 0.41220 0.41471 0.41968 0.43239 0.43630 0.44168 0.44368 0.45535 0.46199 0.47022 0.48094 0.49003 0.50909 0.51107 0.52460 0.52939 0.55941 0.56863 0.59769 0.60413 0.61884 0.63610 0.65401 0.65849 0.66860 0.69276 0.71491 0.72234 0.75627 0.77175 0.79031 0.80210 0.82344 0.83864 0.86197 0.88252 0.89111 0.90173 0.90444 0.92885 0.93543 0.95152 0.95971 0.97116 0.98323 0.99269 1.00881 1.00972 1.02111 1.04426 1.05260 1.06179 1.07560 1.08262 1.09704 1.10224 1.11390 1.13072 1.13926 1.14002 1.15634 1.16281 1.17512 1.18795 1.20793 1.24719 1.26901 1.28801 1.30163 1.31976 1.35600 1.36044 1.38726 1.43907 1.47351 1.55766 1.67772 1.76168 1.82544 22.27565 22.49024 22.50526 22.52801 22.56798 22.59212 22.61704 22.62187 22.64130 22.65559 22.66490 22.68525 22.70040 22.77594 31.48726 31.52545 41.53893 41.57431 41.59870 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 O N N 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 H H -0.287240 -0.470996 -0.244679 -0.337944 -0.712674 -0.103809 -0.436497 -0.020522 -0.310419 -0.721099 -0.664494 0.210096 0.244714 -0.329363 -0.548334 0.536613 -0.423388 0.145431 -0.785157 0.197682 0.229915 0.231245 0.187310 0.247031 0.226636 0.224689 0.214969 0.220945 0.207870 0.226084 0.197570 0.212372 0.382341 0.245858 0.232379 0.222283 0.240484 0.234572 0.263131 0.306374 0.308019 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 O O O N N C C C C C C C C C C C C C C -0.287240 -0.088655 -0.244679 -0.090913 -0.098281 0.093873 0.024663 0.166788 0.140906 -0.077314 -0.028467 0.210096 0.244714 -0.083505 -0.315954 0.536613 -0.201106 0.145431 -0.046969 0.00000 -1.71587461e+00 -1.57528979e+00 7.35182486e-01 2.42068799e+02 1.33052196e+01 1.85530685e+02 -1.85733861e+01 1.54196212e+01 1.33300573e+02 0.0003 0.0005 0.0007 4.5722 7.8962 12.7732 19.2387 25.1553 37.9393 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 19.1118 24.4079 37.8295 54.8921 73.2279 94.3905 99.5326 136.2628 141.5753 155.5249 163.3902 196.9379 200.6822 213.6727 222.6380 245.6655 278.8481 312.0873 325.9925 332.4544 337.1482 351.4774 366.1705 376.1909 382.4096 417.7758 426.1703 447.5000 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