Gaussian 09 GINC-KIMIK2068 CBGUSER 000295433 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 270.17879999999985 0 1 AuxInfo=1/0/N:13,20,12,10,8,7,9,18,21,11,17,16,19,15,14,4,5,6,1,2,3/E:(20,21)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:44O1O1O1NNNCCCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s4s9;s10;s12;s1s4s5;s5;s15;s15;s16;s6s17;s16;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s13;s13;s13;s5;s17;s18;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12622.inp" -scrdir="/scratch/" chk=000295433.chk nprocshared=4 mem=3GB #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 000295433 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R44 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 14 6 6 11 14 34 14 15 38 19 8 9 22 23 10 24 25 11 26 27 12 28 29 30 31 13 32 33 35 36 37 16 17 18 20 19 39 21 40 21 41 42 43 44 1.2171 1.2221 1.2186 1.4901 1.419 1.0199 1.4286 1.4304 1.0203 1.4826 1.535 1.533 1.1062 1.1078 1.5343 1.1075 1.1075 1.5343 1.1091 1.1095 1.5354 1.107 1.1067 1.1133 1.1185 1.5269 1.1078 1.1078 1.0959 1.096 1.0958 1.4233 1.4049 1.4015 1.4932 1.3987 1.1038 1.3946 1.0914 1.4002 1.1006 1.0999 1.1008 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 11 14 14 14 15 2 2 3 8 8 8 9 9 22 7 7 7 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 4 4 4 9 9 30 10 10 10 13 13 32 12 12 12 35 35 36 1 1 4 5 5 16 15 15 18 15 15 19 16 16 21 6 6 17 16 16 16 41 41 42 18 18 19 4 4 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 14 34 34 15 38 38 3 19 19 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 13 32 33 32 33 33 35 36 37 36 37 37 4 5 5 16 17 17 18 20 20 19 39 39 21 40 40 17 21 21 41 42 43 42 43 43 19 44 44 116.6121 113.6229 118.5885 123.007 118.822 115.8739 124.6746 117.2722 118.0517 111.281 109.5799 109.7354 110.3 109.8955 105.9072 111.4519 109.9066 109.936 109.8327 109.8916 105.6606 112.9172 110.3614 109.7201 109.9561 108.7035 104.8575 111.4167 110.0137 110.0641 109.7103 109.7105 105.7703 113.4068 106.8089 108.5948 111.1941 109.7287 106.8472 111.7028 109.8943 109.8804 109.7065 109.6937 105.7922 111.6617 111.1378 111.6782 107.3515 107.4168 107.3599 123.2254 122.9942 113.7169 119.4804 120.4401 120.0271 119.0336 121.6008 119.3655 119.1206 121.0089 119.8659 121.3493 119.5325 119.1172 119.2101 119.0936 121.6957 111.8138 111.7532 112.2836 108.4314 106.0228 106.1896 118.7699 121.0949 120.1348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 14 14 14 34 34 34 11 11 34 34 15 15 38 38 14 14 38 38 2 2 3 3 9 9 9 22 22 22 23 23 23 8 8 8 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 10 10 10 32 32 32 33 33 33 5 5 17 17 5 5 16 16 15 15 20 20 15 15 15 18 18 18 15 15 39 39 16 16 40 40 6 6 17 17 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 9 30 31 9 30 31 1 5 1 5 1 4 1 4 16 17 16 17 17 21 17 21 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 4 30 31 4 30 31 4 30 31 13 32 33 13 32 33 13 32 33 35 36 37 35 36 37 35 36 37 18 20 18 20 19 39 19 39 21 40 21 40 41 42 43 41 42 43 6 21 6 21 19 44 19 44 18 44 18 44 87.6825 -149.4773 -34.5755 -55.764 67.0762 -178.022 14.8636 -167.9581 156.4429 -26.3788 4.9904 -172.1953 167.0527 -10.1331 153.8842 -28.747 -8.6646 168.7041 173.8397 -6.4173 -6.5879 173.155 -179.7731 -57.7687 58.1273 57.97 179.9745 -64.1295 -57.9208 64.0836 179.9796 179.1033 -57.3823 57.6782 -59.0572 64.4572 179.5177 57.344 -179.1416 -64.0811 -179.9487 58.1518 -58.0142 58.0041 -63.8954 179.9386 -57.8235 -179.723 64.111 72.5165 -47.8695 -165.8575 -51.2216 -171.6076 70.4044 -165.4851 74.1288 -43.8591 -179.9714 58.0236 -57.9923 -57.8964 -179.9013 64.0827 57.8897 -64.1153 179.8688 60.1179 179.9593 -60.1775 -177.7692 -57.9278 61.9354 -61.9686 57.8729 177.7361 176.6403 -3.4825 -0.7395 179.1377 -176.7698 4.0151 0.5846 -178.6306 0.5548 -179.8093 -179.3252 0.3108 -55.1672 66.5937 -174.2009 124.7097 -113.5295 5.6759 179.4952 -0.2409 -1.2805 178.9834 -0.2128 179.5849 -179.8502 -0.0525 -179.6853 0.515 0.051 -179.7487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 11547 LenP2D= 35480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.17D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00240 0.00298 0.00305 0.00312 0.00316 0.00367 0.00411 0.00567 0.00634 0.00914 0.01116 0.01285 0.01423 0.01489 0.01668 0.01860 0.01924 0.02070 0.02093 0.02109 0.02124 0.02160 0.03351 0.03396 0.03423 0.03481 0.03484 0.03971 0.04751 0.04766 0.04781 0.04805 0.04847 0.05159 0.05287 0.05486 0.05561 0.07071 0.07273 0.08325 0.08400 0.08410 0.08464 0.08572 0.09512 0.09798 0.12125 0.12252 0.12264 0.12295 0.12343 0.12861 0.15671 0.15777 0.15897 0.15951 0.15990 0.16000 0.16002 0.16003 0.16006 0.16058 0.16089 0.21479 0.21850 0.21906 0.21913 0.21977 0.22044 0.22313 0.22453 0.23047 0.23760 0.24429 0.24713 0.24995 0.25004 0.25056 0.25562 0.27902 0.28946 0.28977 0.29004 0.29145 0.29620 0.30413 0.31856 0.32255 0.32649 0.32685 0.32831 0.32837 0.32847 0.32865 0.32892 0.32925 0.32967 0.33044 0.33087 0.33164 0.33352 0.33597 0.33623 0.33841 0.34125 0.34142 0.34256 0.34620 0.34970 0.36054 0.36426 0.40334 0.40877 0.41138 0.41847 0.43813 0.44275 0.44410 0.45497 0.46346 0.48580 0.53122 0.66205 0.95162 0.97534 RFO step: Lambda=-2.90300081D-08. 1 2 3 0.00196008 0.00000132 0.00000000 0.00000074 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.39195 2.44449 2.43741 2.78914 2.63120 1.92857 2.67706 2.67552 1.92903 2.80790 2.92052 2.91943 2.09859 2.09984 2.92082 2.09777 2.09709 2.92246 2.09165 2.09622 2.92102 2.09842 2.09869 2.09189 2.08546 2.91800 2.09577 2.09598 2.09105 2.08908 2.09117 2.71338 2.67905 2.67177 2.86831 2.66012 2.06218 2.66054 2.07038 2.66431 2.09581 2.09625 2.08206 2.06353 2.10049 2.06322 2.10748 2.22705 2.04025 2.01511 2.16096 2.05586 2.06636 1.96838 1.89845 1.90649 1.91398 1.91231 1.86110 1.98128 1.90562 1.90451 1.90657 1.90817 1.85335 1.99420 1.92241 1.90745 1.89274 1.88199 1.85995 1.97557 1.90940 1.90943 1.90598 1.90485 1.85470 1.98705 1.88361 1.86582 1.92615 1.90936 1.88861 1.97184 1.90506 1.90482 1.91232 1.91198 1.85409 1.93698 1.94680 1.93711 1.88121 1.87819 1.88076 2.14174 2.16564 1.97568 2.05086 2.13511 2.09719 2.07269 2.11099 2.09950 2.06748 2.10602 2.10964 2.13074 2.06988 2.08256 2.06602 2.06930 2.14787 1.95420 1.95630 1.93340 1.88166 1.86712 1.86654 2.05038 2.13643 2.09637 1.51704 -2.62159 -0.59347 -1.46003 0.68453 2.71265 0.00422 3.12998 2.97708 -0.18034 -0.09758 3.06010 2.99913 -0.12638 3.10632 -0.04303 0.00906 -3.14029 3.13686 -0.00428 -0.00647 3.13557 -3.13417 -1.00253 1.01614 1.02173 -3.12982 -1.11114 -1.00332 1.12832 -3.13619 3.13751 -1.01037 1.02740 -1.02718 1.10813 -3.13729 1.00994 -3.13794 -1.10018 -3.13347 1.01998 -1.00517 1.01860 -1.11113 -3.13628 -1.00263 -3.13236 1.12567 1.11780 -1.00330 -3.07938 -1.03362 3.12846 1.05238 -3.04121 1.12087 -0.95521 -3.13583 1.01518 -1.00425 -1.00418 -3.13637 1.12740 1.01650 -1.11568 -3.13511 1.04330 3.14128 -1.04441 -3.11178 -1.01380 1.08370 -1.08426 1.01372 3.11122 3.12928 -0.01365 -0.00473 3.13553 -3.12636 0.02545 0.00728 -3.12410 -0.00023 -3.14154 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0.00001 0.00001 -0.00006 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00005 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00001 -0.00003 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00021 0.00010 -0.00002 0.00007 -0.00005 0.00000 -0.00001 0.00001 -0.00013 0.00015 -0.00002 -0.00007 0.00004 0.00004 0.00009 -0.00008 0.00001 -0.00003 -0.00003 0.00002 0.00006 -0.00006 0.00004 -0.00002 -0.00002 -0.00001 -0.00007 0.00000 0.00002 0.00000 0.00002 0.00003 0.00001 -0.00006 0.00013 -0.00004 -0.00004 -0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00002 0.00009 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00007 0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00005 -0.00005 0.00011 -0.00003 -0.00003 0.00005 -0.00004 -0.00003 -0.00003 0.00006 -0.00112 -0.00120 -0.00117 -0.00320 -0.00328 -0.00325 -0.00025 -0.00015 0.00189 0.00199 0.00080 0.00069 0.00115 0.00105 -0.00095 -0.00124 -0.00130 -0.00160 0.00010 0.00005 0.00021 0.00016 0.00006 0.00003 0.00002 0.00012 0.00009 0.00008 0.00001 -0.00002 -0.00003 -0.00069 -0.00071 -0.00073 -0.00063 -0.00065 -0.00067 -0.00060 -0.00062 -0.00065 -0.00034 -0.00029 -0.00034 -0.00028 -0.00024 -0.00028 -0.00028 -0.00023 -0.00028 0.00012 0.00021 0.00027 0.00017 0.00026 0.00032 0.00020 0.00029 0.00035 0.00016 0.00014 0.00015 0.00011 0.00009 0.00010 0.00016 0.00014 0.00016 0.00004 0.00004 0.00004 0.00005 0.00005 0.00004 0.00007 0.00007 0.00007 -0.00040 -0.00046 -0.00011 -0.00017 0.00031 0.00033 0.00001 0.00003 0.00014 0.00005 0.00021 0.00011 0.00076 0.00076 0.00076 0.00069 0.00070 0.00069 0.00002 0.00007 0.00000 0.00005 -0.00007 0.00001 0.00003 0.00010 0.00001 -0.00006 -0.00005 -0.00012 2.39195 2.44448 2.43740 2.78915 2.63114 1.92856 2.67708 2.67551 1.92903 2.80815 2.92052 2.91945 2.09856 2.09985 2.92082 2.09778 2.09710 2.92240 2.09165 2.09623 2.92104 2.09843 2.09869 2.09187 2.08546 2.91800 2.09578 2.09598 2.09108 2.08910 2.09119 2.71343 2.67906 2.67178 2.86831 2.66010 2.06217 2.66057 2.07039 2.66428 2.09582 2.09629 2.08207 2.06353 2.10048 2.06343 2.10759 2.22703 2.04032 2.01506 2.16096 2.05585 2.06637 1.96825 1.89861 1.90646 1.91391 1.91235 1.86113 1.98137 1.90555 1.90452 1.90654 1.90814 1.85337 1.99426 1.92235 1.90749 1.89272 1.88198 1.85995 1.97550 1.90939 1.90945 1.90599 1.90487 1.85473 1.98706 1.88355 1.86596 1.92612 1.90932 1.88860 1.97187 1.90504 1.90478 1.91232 1.91199 1.85411 1.93697 1.94679 1.93712 1.88122 1.87819 1.88076 2.14168 2.16562 1.97577 2.05086 2.13510 2.09720 2.07267 2.11101 2.09951 2.06746 2.10597 2.10971 2.13076 2.06988 2.08254 2.06599 2.06928 2.14792 1.95415 1.95641 1.93337 1.88163 1.86716 1.86649 2.05035 2.13640 2.09644 1.51592 -2.62279 -0.59464 -1.46323 0.68125 2.70940 0.00397 3.12983 2.97897 -0.17836 -0.09678 3.06079 3.00028 -0.12533 3.10537 -0.04428 0.00776 3.14129 3.13697 -0.00423 -0.00626 3.13573 -3.13411 -1.00251 1.01616 1.02185 -3.12973 -1.11106 -1.00331 1.12830 -3.13622 3.13683 -1.01108 1.02667 -1.02780 1.10748 -3.13796 1.00934 -3.13857 -1.10082 -3.13381 1.01969 -1.00551 1.01832 -1.11137 -3.13657 -1.00291 -3.13260 1.12539 1.11792 -1.00309 -3.07911 -1.03345 3.12872 1.05270 -3.04101 1.12116 -0.95486 -3.13567 1.01532 -1.00409 -1.00408 -3.13627 1.12750 1.01666 -1.11554 -3.13495 1.04334 3.14132 -1.04437 -3.11173 -1.01375 1.08375 -1.08419 1.01379 3.11129 3.12888 -0.01411 -0.00484 3.13535 -3.12604 0.02578 0.00728 -3.12407 -0.00008 -3.14150 -3.14029 0.00148 -1.04937 1.06787 -3.13202 2.09080 -2.07514 0.00815 3.13695 -0.00507 -0.01490 3.12627 0.00235 -3.14077 -3.13942 0.00064 3.14144 0.00134 0.00027 -3.13983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000008 0.007635 0.001960 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.453250e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 14 6 6 11 14 34 14 15 38 19 8 9 22 23 10 24 25 11 26 27 12 28 29 30 31 13 32 33 35 36 37 16 17 18 20 19 39 21 40 21 41 42 43 44 1.2658 1.2936 1.2898 1.4759 1.3924 1.0206 1.4166 1.4158 1.0208 1.4859 1.5455 1.5449 1.1105 1.1112 1.5456 1.1101 1.1097 1.5465 1.1069 1.1093 1.5457 1.1104 1.1106 1.107 1.1036 1.5441 1.109 1.1091 1.1065 1.1055 1.1066 1.4359 1.4177 1.4138 1.5178 1.4077 1.0913 1.4079 1.0956 1.4099 1.1091 1.1093 1.1018 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 11 14 14 14 15 2 2 3 8 8 8 9 9 22 7 7 7 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 4 4 4 9 9 30 10 10 10 13 13 32 12 12 12 35 35 36 1 1 4 5 5 16 15 15 18 15 15 19 16 16 21 6 6 17 16 16 16 41 41 42 18 18 19 4 4 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 14 34 34 15 38 38 3 19 19 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 13 32 33 32 33 33 35 36 37 36 37 37 4 5 5 16 17 17 18 20 20 19 39 39 21 40 40 17 21 21 41 42 43 42 43 43 19 44 44 120.3493 118.2137 120.7499 127.6003 116.8975 115.457 123.814 117.792 118.3939 112.7799 108.7734 109.2337 109.663 109.5671 106.6329 113.5187 109.1842 109.1202 109.2384 109.3299 106.189 114.2592 110.1459 109.2889 108.4459 107.8303 106.5675 113.192 109.4004 109.4022 109.2048 109.1398 106.2667 113.8494 107.9229 106.9038 110.3604 109.3984 108.2095 112.9779 109.1518 109.138 109.5678 109.5486 106.2317 110.9805 111.5436 110.988 107.7853 107.6121 107.7596 122.7129 124.0821 113.1983 117.5058 122.3328 120.1599 118.7564 120.9509 120.2927 118.458 120.666 120.8734 122.0827 118.5954 119.3219 118.374 118.5621 123.0638 111.9676 112.0879 110.7758 107.8114 106.9779 106.9447 117.478 122.4085 120.1134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 14 14 14 34 34 34 11 11 34 34 15 15 38 38 14 14 38 38 2 2 3 3 9 9 9 22 22 22 23 23 23 8 8 8 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 10 10 10 32 32 32 33 33 33 5 5 17 17 5 5 16 16 15 15 20 20 15 15 15 18 18 18 15 15 39 39 16 16 40 40 6 6 17 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 9 30 31 9 30 31 1 5 1 5 1 4 1 4 16 17 16 17 17 21 17 21 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 4 30 31 4 30 31 4 30 31 13 32 33 13 32 33 13 32 33 35 36 37 35 36 37 35 36 37 18 20 18 20 19 39 19 39 21 40 21 40 41 42 43 41 42 43 6 21 6 21 19 44 19 44 18 44 18 86.9201 -150.2059 -34.0031 -83.6533 39.2206 155.4235 0.2421 179.3348 170.5743 -10.333 -5.5909 175.3308 171.8375 -7.2408 177.9791 -2.4655 0.519 180.0745 179.7289 -0.2451 -0.3709 179.655 -179.5748 -57.441 58.2205 58.5409 -179.3253 -63.6638 -57.4857 64.648 -179.6904 179.7663 -57.8898 58.8656 -58.8528 63.491 -179.7535 57.8652 -179.7909 -63.0355 -179.5347 58.4405 -57.5921 58.3616 -63.6632 -179.6958 -57.4464 -179.4712 64.4962 64.0454 -57.4851 -176.4356 -59.2219 179.2477 60.2972 -174.2485 64.221 -54.7295 -179.6696 58.1654 -57.5391 -57.5354 -179.7005 64.595 58.2411 -63.924 -179.6284 59.7765 179.982 -59.84 -178.2919 -58.0864 62.0916 -62.1234 58.0821 178.2601 179.2944 -0.7821 -0.2712 179.6524 -179.127 1.4583 0.417 -178.9978 -0.013 -179.9972 -179.937 0.0787 -60.1679 61.1407 -179.4947 119.7545 -118.9369 0.4277 179.7328 -0.2944 -0.8537 179.1191 0.1386 -179.9532 -179.8772 0.031 179.9906 0.0802 0.0179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17879999999985 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4.237665 6.684278 7.916402 6.882616 9.101096 8.232614 8.171978 9.270315 3.098531 2.532304 2.570816 3.135700 1.776460 0.000000 7.376258 12.538432 11.019236 5.785332 7.500018 11.369544 2.821075 2.182257 4.255792 1.110434 5.310358 2.179817 2.799901 6.825781 8.670907 9.432137 9.301996 10.664465 10.543273 9.158021 11.197975 3.149205 2.590396 2.533978 3.097376 4.798887 4.439805 0.000000 6.779884 11.331491 9.997939 5.396123 6.639559 10.235921 2.814545 2.182387 4.255972 1.110579 5.309046 2.179082 2.804486 6.185193 7.641098 8.300995 8.262228 9.434253 9.391614 8.082031 9.956363 2.584357 3.130886 3.097011 2.540918 4.464623 4.788208 1.776886 0.000000 3.818719 9.877393 8.192493 2.099864 4.407960 8.605391 2.841797 4.279734 2.192791 5.322449 1.106981 6.725657 7.862457 3.331777 5.765091 6.798812 6.356834 8.127555 7.762238 6.742803 8.578036 3.176492 2.627527 4.464562 4.804021 3.092841 2.529381 5.217633 5.504373 0.000000 2.484449 8.589661 6.724900 2.084113 3.950899 7.301243 3.533428 4.748679 2.177900 6.085122 1.103578 7.328886 8.647511 2.589767 5.079840 6.342803 5.301403 7.519551 6.679055 6.683364 7.695031 3.854746 3.818081 4.874683 4.905166 2.495036 2.450271 6.259184 6.278751 1.790753 0.000000 7.840937 11.985529 10.505349 7.050115 8.250487 10.936573 4.249044 2.808477 5.268788 2.178092 6.689824 1.109036 2.182072 7.612560 9.079531 9.897554 9.361787 10.871814 10.390316 9.972279 11.122632 4.430087 4.785380 3.138185 2.576684 5.159209 5.456958 3.093440 2.530183 7.066934 7.428303 0.000000 8.356395 13.126282 11.474553 7.349183 8.954259 11.997966 4.250390 2.803391 5.263578 2.177992 6.687016 1.109143 2.181904 8.137453 9.957975 10.860916 10.285983 11.951791 11.436687 10.861270 12.242242 4.779725 4.449625 2.577340 3.119605 5.444584 5.148134 2.535504 3.092939 6.843416 7.406919 1.774212 0.000000 3.239943 8.506484 7.223081 1.020558 2.515852 7.315031 3.149913 4.609376 3.033786 5.364896 2.155041 6.836747 7.802412 2.105547 3.921673 4.711343 4.868303 6.096255 6.205241 4.486256 6.760948 2.593976 3.333777 5.296686 4.860234 3.412882 3.999829 5.486005 5.055964 2.395056 2.974229 7.000640 7.315563 0.000000 9.732362 14.401515 12.994752 8.277162 9.758043 13.313116 5.321724 4.281487 6.717971 2.843081 7.882107 2.198262 1.106537 9.209714 10.803294 11.444555 11.403830 12.577950 12.532995 11.127065 13.109088 5.505176 5.203742 4.467169 4.811742 7.076990 6.832437 2.613358 3.168705 7.830810 8.806737 3.108392 2.548123 7.927945 0.000000 10.168244 14.355492 12.972283 9.055301 10.340775 13.332394 6.100530 4.779147 7.351697 3.539708 8.683055 2.204577 1.105493 9.793456 11.235491 11.908684 11.669502 12.918074 12.695011 11.760056 13.308818 6.264285 6.268379 4.937415 4.934866 7.463317 7.454923 3.817029 3.820136 8.829438 9.522233 2.530363 2.530092 8.822032 1.787131 0.000000 9.291189 13.363394 12.142138 8.011725 9.112798 12.359117 5.321297 4.285385 6.722708 2.843718 7.885188 2.198405 1.106600 8.746924 9.994471 10.529027 10.572653 11.550146 11.580078 10.255789 12.063519 5.203140 5.496147 4.815273 4.477043 6.858983 7.070167 3.161439 2.618899 8.028867 8.825512 2.548296 3.108425 7.637079 1.786052 1.786889 0.000000 3.242485 6.879190 6.071241 2.458659 1.020800 5.822603 5.051297 6.322757 4.811845 7.016657 3.932735 8.383440 9.282229 2.087421 2.071002 2.542222 3.364448 3.949818 4.498527 2.383057 4.771313 4.274036 5.441892 7.128628 6.279577 4.765925 5.832578 7.314619 6.480130 4.399552 4.349184 8.341746 9.003274 2.210929 9.550176 10.262073 8.925687 0.000000 2.161564 3.983366 2.443547 4.129738 2.743765 2.699402 6.355579 7.207933 5.426588 8.350840 4.940074 9.369938 10.594175 2.751072 2.186052 3.466881 1.091261 3.919468 2.179199 4.753588 3.460764 5.947678 7.154930 7.776097 6.689012 4.720429 6.176246 8.981046 8.054021 5.911688 4.637690 8.971009 9.805899 4.789173 11.131395 11.360503 10.399011 3.747494 0.000000 6.409897 4.832463 5.766870 6.918761 4.599230 4.652167 9.286293 10.248402 9.019233 10.814505 8.327769 11.925937 12.681884 5.931097 3.441401 2.163802 3.923920 1.095597 3.405964 2.726228 2.166395 8.392956 9.873208 11.151235 9.864760 8.591857 10.039481 11.334178 10.062694 8.955256 8.472982 11.587590 12.704807 6.826451 13.164449 13.527150 12.082912 4.637155 5.015045 0.000000 5.139329 7.084913 6.935679 4.570062 2.874880 6.315988 7.159509 8.434281 7.009320 8.958793 6.008542 10.330275 11.065962 4.153220 2.906782 2.189361 4.241562 3.285610 4.855389 1.109054 4.513753 6.313822 7.425518 9.281341 8.413617 6.994758 8.008478 9.185699 8.297169 6.297676 6.341919 10.303030 11.030071 4.186714 11.291713 12.062978 10.578486 2.230664 5.011208 3.500005 0.000000 5.213775 7.087179 6.940996 4.541270 2.878642 6.320071 6.516825 7.581911 6.640918 7.925275 5.999714 9.186975 9.816800 4.176601 2.915185 2.191034 4.251139 3.282340 4.859442 1.109286 4.512466 5.521101 6.909768 8.547642 7.465898 6.521937 7.726120 8.264845 7.129438 6.406829 6.529551 9.080372 9.995779 4.037184 10.132634 10.769804 9.225173 2.231512 5.028330 3.492374 1.792527 0.000000 6.248578 6.795327 7.148018 5.932888 3.957663 6.280527 8.216055 9.315043 8.199189 9.699368 7.407797 10.949487 11.569184 5.363652 3.481628 2.168907 4.641961 2.628761 4.822142 1.101776 4.035866 7.255005 8.594761 10.258024 9.160910 8.035922 9.257889 10.035486 8.900422 7.804266 7.780119 10.807447 11.758918 5.533090 11.891756 12.509139 10.945956 3.476258 5.616132 2.345208 1.776943 1.776749 0.000000 6.330885 2.423651 3.974012 7.624046 5.359864 2.692403 9.932364 10.738500 9.381723 11.530095 8.830533 12.491121 13.429776 6.350409 3.944814 3.467517 3.455773 2.196023 2.173719 4.738426 1.091975 9.193759 10.693681 11.528380 10.157001 8.718653 10.287687 12.201478 10.909175 9.656816 8.726426 11.986337 13.168898 7.851209 14.043876 14.171078 12.934420 5.848387 4.347454 2.529894 5.423332 5.419972 4.733212 0.000000 0.4287384 0.0923761 0.0906368 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= 233 233 234 234 234 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 11592 LenP2D= 35515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.39D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 234 234 234 235 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -973.382965849438 -973.474555116784 -0.091589267346 -971.081956173071 2.392598943713 -973.745835750335 -2.663879577263 -973.664586072446 0.081249677889 -973.860664082005 -0.196078009559 -973.953224930733 -0.092560848728 -973.989237935491 -0.036013004758 -974.002797967638 -0.013560032147 -974.003607497358 -0.000809529720 -974.003692827271 -0.000085329913 -974.003709609156 -0.000016781885 -974.003860129407 -0.000150520252 -974.003775105991 0.000085023416 -974.003875149115 -0.000100043124 -974.003877024778 -0.000001875663 -974.003879461093 -0.000002436315 -974.003880086653 -0.000000625560 -974.003880120371 -0.000000033719 -974.003880123343 -0.000000002971 -974.003880123627 -0.000000000284 -974.003880123648 -0.000000000022 -974.003880124 22 9.701860457573e+02 -5.438528481906e+03 1.910646632502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 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. 2.14744742e+00 -2.46242577e+00 -1.54343875e+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 42 43 44 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019818307 0.057933206 0.015109244 -0.091898129 -0.006888915 0.024627043 0.063810140 0.068343388 0.027704920 -0.004797982 0.009642239 0.012009410 -0.006644846 0.003414492 -0.003166555 0.023371929 -0.051437393 -0.043674066 0.000054937 0.005152256 0.002876150 0.000014992 -0.004316238 -0.003692976 -0.001056156 0.004223661 0.000171648 0.000763028 0.003464639 0.004906677 -0.007724147 0.007721250 -0.011850465 0.000663915 -0.000366947 0.000382034 0.004616130 -0.000685690 0.004685715 0.025921890 -0.059227394 -0.021448760 0.012355481 -0.001804725 -0.001293794 0.000760966 -0.000681000 -0.000867914 0.005891080 0.016181255 0.009658041 -0.003506549 -0.001590918 0.000524554 0.003560971 -0.007355679 -0.007802976 0.002409660 -0.008015361 -0.007895011 -0.015533397 0.001400046 0.007544925 -0.000924043 -0.003559055 0.001403981 0.000840532 0.001174791 -0.000873277 0.000721865 0.001028427 -0.001416327 -0.001072238 -0.001221603 0.000605178 -0.001191197 -0.001095521 -0.001534142 0.001443167 -0.000859710 -0.001813596 0.001229020 0.001309033 -0.001149643 -0.001387215 -0.001714769 0.000983727 0.000127429 0.000975324 0.004263605 0.001367386 -0.011247113 0.000268298 -0.001351257 -0.000455114 0.000003783 -0.000070887 0.000933774 -0.001099773 -0.001331671 -0.005730784 -0.002233524 0.003445267 0.001301805 -0.005785651 0.004361643 -0.000248641 0.005202709 -0.003433072 -0.006038900 -0.000323043 0.001958365 0.000616032 -0.001188353 -0.005703686 -0.007876305 -0.001551667 -0.000577658 -0.002215781 -0.001239912 0.003574252 0.001625525 -0.003611797 0.005714752 -0.003150741 0.000801809 -0.001980488 0.000215612 0.001646578 0.001024130 0.001127544 0.000133193 0.091898129 0.016230545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.027191727254 -974.027210089942 -0.000018362688 -974.027209996654 0.000000093289 -974.027210109077 -0.000000112423 -974.027210148240 -0.000000039163 -974.027210185510 -0.000000037271 -974.027210186321 -0.000000000810 -974.027210186432 -0.000000000111 -974.027210186423 0.000000000010 -974.027210186 9 9.692819045926e+02 -5.414024786615e+03 1.899032372193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787915 -18.787234 -18.741799 -14.198291 -14.055383 -14.037368 -10.041889 -9.976499 -9.965348 -9.944505 -9.940542 -9.927570 -9.925879 -9.924793 -9.920255 -9.898350 -9.897102 -9.892524 -9.891141 -9.890962 -9.882301 -1.096680 -0.973350 -0.940925 -0.882904 -0.853479 -0.803845 -0.747749 -0.733656 -0.710218 -0.695213 -0.683050 -0.664855 -0.624681 -0.608235 -0.593117 -0.562894 -0.550301 -0.547969 -0.522720 -0.519716 -0.515463 -0.491840 -0.460695 -0.455843 -0.443900 -0.437527 -0.433897 -0.420716 -0.416867 -0.416339 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0.81436 0.72490 0.68453 0.89799 0.88432 0.91656 0.19608 0.17229 0.22988 1.17447 0.81441 0.79179 0.12238 0.84315 0.84479 0.80716 0.10105 0.09408 0.12157 1.17437 0.81398 0.76087 0.36069 0.81225 0.92357 0.83850 -0.01866 -0.10631 0.07568 1.17437 0.81396 0.75321 0.40525 0.88521 0.86968 0.82800 0.00087 -0.10218 0.10645 1.17430 0.81397 0.74933 0.60110 0.87988 0.94773 0.81088 0.12123 0.20331 0.17798 1.17439 0.81405 0.75273 0.54982 0.87834 0.91237 0.82495 0.08294 0.19776 0.16794 1.17439 0.81390 0.76589 0.38528 0.90365 0.85001 0.81928 -0.11523 -0.10504 0.10203 1.17418 0.81430 0.72026 0.74753 0.92603 0.90494 0.90466 0.25771 0.20990 0.18622 1.17435 0.81406 0.75277 0.55868 0.91336 0.87700 0.83348 0.17539 0.11924 0.18992 0.51447 0.29728 0.51361 0.30027 0.51312 0.29761 0.51305 0.29107 0.51122 0.25070 0.51217 0.28573 0.51350 0.30046 0.51350 0.30202 0.51481 0.27542 0.50924 0.23174 0.51400 0.28843 0.51403 0.28999 0.49862 0.21409 0.51095 0.28001 0.51124 0.27108 0.51093 0.28016 0.49918 0.18694 0.49427 0.14766 0.51555 0.24615 0.50637 0.25897 0.50665 0.26270 0.50985 0.23691 0.50682 0.20743 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.277584 -0.215598 -0.199728 -0.412353 -0.507922 0.017720 -0.376810 -0.361661 -0.366383 -0.351707 -0.400158 -0.354926 -0.695165 0.285154 0.365070 0.265178 -0.479700 -0.355296 0.405832 -0.845744 -0.408252 0.188252 0.186118 0.189271 0.195870 0.238082 0.202102 0.186042 0.184483 0.209767 0.259019 0.197577 0.195973 0.287295 0.209033 0.217684 0.208912 0.313883 0.358075 0.238297 0.234663 0.230642 0.253238 0.285754 0.00000 2.22604801e+00 -2.58171820e+00 -2.23866212e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6580 -6.5621 -5.6901 10.3659 -139.4191 -126.9698 -126.9255 20.5200 10.7831 -0.0087 -8.3143 4.1350 4.1793 20.5200 10.7831 -0.0087 16.9169 -15.6411 -37.1588 -36.7098 -49.3214 -85.9603 12.6285 -12.5603 -29.5845 15.2659 -13959.7001 -1675.3806 -1641.7163 414.0295 262.2745 108.4898 -40.9863 -23.7315 -55.9632 -2497.1671 -2681.0298 -566.5277 -133.2922 22.8193 56.1563 0 -974.0272102 6.523E-9 1.907E-5 -6.181477,3.0742846,3.1071924,15.2561411,8.016997,-0.0064921 C01 [X(C15H23N3O3)] 2.226048 -2.5817182 -2.2386621 @ -0.000008695 0.000022361 0.000009334 0.000008905 -0.000001287 -0.000011129 -0.000014862 -0.000017639 -0.000009541 0.000011947 0.000005553 0.000018934 -0.000002129 -0.000002819 0.000006189 -0.000034743 0.000076456 0.000068814 0.000003950 -0.000011607 0.000001306 0.000000069 0.000006840 -0.000000642 -0.000014283 0.000008052 -0.000015555 -0.000004378 0.000000629 -0.000001097 -0.000002485 0.000003682 0.000002264 0.000004722 0.000010040 0.000008283 -0.000000286 0.000012661 0.000005091 0.000013664 -0.000034716 -0.000026552 -0.000001417 0.000005896 -0.000022026 -0.000008749 -0.000018508 -0.000001755 -0.000015438 0.000028695 0.000029845 0.000021436 -0.000014608 -0.000003759 0.000054036 -0.000109005 -0.000090404 0.000000244 -0.000005031 0.000003608 -0.000022546 0.000036477 0.000026856 -0.000002542 0.000004779 -0.000000874 0.000000327 0.000000248 -0.000001446 0.000000093 0.000006052 -0.000005227 -0.000002932 0.000002895 0.000001184 -0.000001893 -0.000004282 -0.000001056 -0.000000302 0.000003057 -0.000000600 0.000001603 0.000003957 0.000000696 0.000001272 0.000006270 0.000004173 0.000002303 -0.000002170 0.000001545 0.000000174 -0.000004137 -0.000004467 -0.000002077 0.000007389 0.000001377 -0.000002072 0.000008646 -0.000003050 -0.000013626 -0.000004036 -0.000009882 0.000003468 0.000007498 -0.000000091 0.000001233 0.000010904 0.000006692 -0.000000380 0.000004005 0.000004148 0.000006323 -0.000008469 0.000009474 0.000002698 -0.000009881 -0.000008220 0.000000480 -0.000007860 0.000002557 0.000006657 -0.000003214 0.000000448 0.000006006 -0.000008225 0.000002864 0.000000616 -0.000005439 0.000003785 0.000003611 -0.000010108 -0.000002093 270.17879999999985 AuxInfo=1/0/N:13,20,12,10,8,7,9,18,21,11,17,16,19,15,14,4,5,6,1,2,3/E:(20,21)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:44O1O1O1NNNCCCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s4s9;s10;s12;s1s4s5;s5;s15;s15;s16;s6s17;s16;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s13;s13;s13;s5;s17;s18;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000295433 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H23N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17879999999985 0 1 AuxInfo=1/0/N:13,20,12,10,8,7,9,18,21,11,17,16,19,15,14,4,5,6,1,2,3/E:(20,21)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:44O1O1O1NNNCCCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s4s9;s10;s12;s1s4s5;s5;s15;s15;s16;s6s17;s16;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s13;s13;s13;s5;s17;s18;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13530.inp" -scrdir="/scratch/" chk=000295433-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 000295433 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000220 0.000061 0.065204 0.025778 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.332174e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1571.6832434244 256 596 256 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17879999999985 AuxInfo=1/0/N:13,20,12,10,8,7,9,18,21,11,17,16,19,15,14,4,5,6,1,2,3/E:(20,21)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:44O1O1O1NNNCCCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s4s9;s10;s12;s1s4s5;s5;s15;s15;s16;s6s17;s16;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s13;s13;s13;s5;s17;s18;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.136183 0.000000 4.374321 2.279030 0.000000 2.333619 8.007793 6.533229 0.000000 2.370379 6.095015 5.110299 2.345113 0.000000 4.847198 1.293570 1.289823 6.767284 4.967412 0.000000 4.596054 10.120376 8.478838 3.139940 5.034102 8.889740 0.000000 5.631950 10.771188 9.096711 4.558548 6.229384 9.579573 1.545472 0.000000 3.473769 9.312411 7.485833 2.532967 4.545957 8.039305 1.544898 2.573735 0.000000 6.896713 11.774461 10.268361 5.569658 7.096098 10.632625 2.585322 1.545629 3.961652 0.000000 2.829892 8.920330 7.181176 1.475950 3.728773 7.638784 2.596467 3.969580 1.546501 5.181530 0.000000 8.044581 12.594580 11.078253 6.968506 8.389481 11.498545 3.966426 2.580704 5.154384 1.545739 6.519188 0.000000 9.337464 13.709729 12.333194 8.087279 9.410782 12.656912 5.161597 3.959944 6.499826 2.576277 7.757702 1.544140 0.000000 1.265763 6.624135 5.174405 1.392372 1.416640 5.380456 4.131769 5.351595 3.335949 6.434290 2.488747 7.716615 8.884110 0.000000 2.992584 4.808785 4.187210 3.709577 1.415825 3.781813 6.250600 7.304687 5.720090 8.161650 5.010872 9.350305 10.360095 2.541456 0.000000 4.406579 5.030840 5.038473 4.756303 2.438035 4.295758 7.229369 8.284970 6.901778 8.957143 6.165717 10.155263 11.016983 3.794982 1.435859 0.000000 2.877696 3.644818 2.770147 4.403882 2.482231 2.485428 6.776420 7.682725 6.027888 8.688401 5.459918 9.751270 10.872636 3.039769 1.417694 2.473254 0.000000 5.371337 4.171297 4.794331 6.071996 3.728075 3.767753 8.481631 9.441330 8.107399 10.116251 7.434199 11.225998 12.078785 4.987020 2.452328 1.413838 2.828348 0.000000 4.232049 2.381920 2.386251 5.797098 3.744529 1.485875 8.099408 8.921958 7.387840 9.875945 6.866101 10.862436 11.941837 4.443300 2.427613 2.809883 1.407672 2.408683 0.000000 5.191639 6.514662 6.529464 4.841140 2.870793 5.813517 7.203947 8.341941 7.121403 8.818016 6.315625 10.099759 10.808094 4.269340 2.570468 1.517847 3.868568 2.543177 4.327652 0.000000 5.334213 2.764709 3.649956 6.539355 4.267979 2.489748 8.894321 9.754317 8.348891 10.560319 7.765795 11.576229 12.532790 5.280837 2.853165 2.468932 2.476874 1.407896 1.409894 3.851790 0.000000 4.408741 9.587522 8.134282 2.820190 4.362042 8.397440 1.110524 2.174037 2.185077 2.811998 2.842370 4.248502 5.277732 3.725548 5.546129 6.392998 6.209520 7.648230 7.489516 6.280639 8.158126 0.000000 5.279804 10.991924 9.367895 3.493391 5.575250 9.751263 1.111185 2.180516 2.184332 2.811254 2.833499 4.256021 5.277925 4.706121 6.889743 7.796429 7.536902 9.115721 8.891105 7.600842 9.631630 1.781694 0.000000 6.078081 11.398807 9.586661 5.126625 6.977586 10.184092 2.179063 1.110093 2.795165 2.179904 4.244888 2.811770 4.248350 5.949458 8.075103 9.142303 8.359900 10.300536 9.622068 9.253376 10.544375 3.090570 2.537629 0.000000 5.344224 10.059789 8.395450 4.691985 6.052179 8.904698 2.177965 1.109734 2.800164 2.180823 4.250228 2.805898 4.248476 5.209988 6.965767 7.979048 7.191279 9.028962 8.349923 8.200165 9.221822 2.522525 3.094496 1.775033 0.000000 2.987290 8.484736 6.618627 2.773386 4.309799 7.226867 2.188540 2.812334 1.106854 4.260819 2.167953 5.280082 6.689827 3.110943 5.289947 6.542222 5.394736 7.633595 6.692980 6.966770 7.728869 2.548018 3.103869 3.122786 2.582575 0.000000 4.172656 10.047332 8.092054 3.455288 5.532978 8.766629 2.179306 2.807587 1.109270 4.247973 2.161645 5.274955 6.677398 4.237665 6.684278 7.916403 6.882616 9.101097 8.232615 8.171977 9.270316 3.098531 2.532303 2.570815 3.135700 1.776460 0.000000 7.376258 12.538432 11.019236 5.785332 7.500018 11.369544 2.821075 2.182256 4.255792 1.110434 5.310358 2.179818 2.799902 6.825780 8.670907 9.432137 9.301995 10.664465 10.543272 9.158020 11.197975 3.149204 2.590395 2.533978 3.097376 4.798887 4.439804 0.000000 6.779884 11.331491 9.997939 5.396123 6.639559 10.235922 2.814545 2.182387 4.255972 1.110579 5.309046 2.179082 2.804486 6.185193 7.641098 8.300995 8.262228 9.434253 9.391614 8.082030 9.956362 2.584357 3.130885 3.097011 2.540918 4.464623 4.788208 1.776886 0.000000 3.818719 9.877394 8.192494 2.099864 4.407961 8.605391 2.841796 4.279734 2.192790 5.322449 1.106981 6.725657 7.862457 3.331777 5.765091 6.798813 6.356834 8.127555 7.762238 6.742802 8.578035 3.176492 2.627527 4.464562 4.804021 3.092841 2.529381 5.217632 5.504372 0.000000 2.484449 8.589662 6.724900 2.084113 3.950900 7.301244 3.533428 4.748679 2.177899 6.085122 1.103577 7.328885 8.647511 2.589767 5.079840 6.342804 5.301404 7.519551 6.679055 6.683364 7.695031 3.854747 3.818080 4.874683 4.905166 2.495036 2.450272 6.259183 6.278751 1.790753 0.000000 7.840938 11.985529 10.505349 7.050115 8.250487 10.936574 4.249044 2.808477 5.268788 2.178092 6.689825 1.109035 2.182072 7.612560 9.079531 9.897554 9.361787 10.871814 10.390316 9.972279 11.122632 4.430087 4.785379 3.138185 2.576684 5.159209 5.456957 3.093440 2.530183 7.066933 7.428303 0.000000 8.356395 13.126283 11.474552 7.349183 8.954259 11.997966 4.250390 2.803391 5.263578 2.177991 6.687016 1.109143 2.181905 8.137452 9.957974 10.860916 10.285983 11.951791 11.436686 10.861269 12.242242 4.779725 4.449625 2.577340 3.119604 5.444583 5.148133 2.535504 3.092939 6.843415 7.406919 1.774211 0.000000 3.239944 8.506485 7.223082 1.020559 2.515853 7.315032 3.149913 4.609375 3.033786 5.364896 2.155041 6.836746 7.802412 2.105547 3.921673 4.711344 4.868304 6.096255 6.205241 4.486256 6.760948 2.593976 3.333776 5.296686 4.860233 3.412882 3.999829 5.486003 5.055963 2.395056 2.974229 7.000639 7.315562 0.000000 9.732363 14.401515 12.994752 8.277162 9.758043 13.313117 5.321724 4.281487 6.717971 2.843080 7.882108 2.198262 1.106537 9.209714 10.803294 11.444555 11.403830 12.577950 12.532995 11.127064 13.109087 5.505175 5.203742 4.467170 4.811742 7.076990 6.832437 2.613359 3.168705 7.830810 8.806737 3.108392 2.548123 7.927944 0.000000 10.168245 14.355492 12.972283 9.055301 10.340776 13.332394 6.100531 4.779147 7.351698 3.539707 8.683056 2.204577 1.105492 9.793456 11.235491 11.908684 11.669503 12.918074 12.695011 11.760055 13.308817 6.264285 6.268379 4.937416 4.934866 7.463317 7.454923 3.817030 3.820137 8.829438 9.522233 2.530363 2.530093 8.822031 1.787130 0.000000 9.291189 13.363395 12.142138 8.011725 9.112798 12.359117 5.321297 4.285385 6.722708 2.843717 7.885189 2.198405 1.106600 8.746923 9.994471 10.529027 10.572653 11.550146 11.580078 10.255788 12.063519 5.203139 5.496147 4.815273 4.477042 6.858983 7.070167 3.161439 2.618900 8.028866 8.825511 2.548295 3.108425 7.637078 1.786052 1.786889 0.000000 3.242485 6.879190 6.071241 2.458659 1.020800 5.822603 5.051297 6.322757 4.811845 7.016658 3.932735 8.383440 9.282229 2.087421 2.071002 2.542222 3.364447 3.949817 4.498526 2.383057 4.771312 4.274036 5.441892 7.128629 6.279577 4.765926 5.832578 7.314618 6.480129 4.399552 4.349184 8.341746 9.003274 2.210930 9.550176 10.262074 8.925687 0.000000 2.161565 3.983366 2.443547 4.129738 2.743765 2.699402 6.355579 7.207934 5.426588 8.350841 4.940074 9.369939 10.594175 2.751072 2.186051 3.466881 1.091261 3.919468 2.179199 4.753588 3.460764 5.947678 7.154930 7.776097 6.689013 4.720430 6.176246 8.981046 8.054021 5.911688 4.637691 8.971010 9.805899 4.789173 11.131396 11.360503 10.399012 3.747493 0.000000 6.409898 4.832463 5.766871 6.918761 4.599229 4.652167 9.286293 10.248402 9.019233 10.814506 8.327769 11.925938 12.681884 5.931097 3.441401 2.163801 3.923920 1.095596 3.405964 2.726228 2.166394 8.392956 9.873207 11.151236 9.864760 8.591857 10.039482 11.334177 10.062694 8.955256 8.472982 11.587590 12.704807 6.826452 13.164449 13.527151 12.082912 4.637155 5.015045 0.000000 5.139329 7.084913 6.935679 4.570063 2.874879 6.315988 7.159509 8.434282 7.009319 8.958794 6.008542 10.330276 11.065963 4.153220 2.906782 2.189360 4.241562 3.285609 4.855388 1.109054 4.513752 6.313823 7.425518 9.281341 8.413617 6.994758 8.008478 9.185698 8.297169 6.297676 6.341919 10.303030 11.030071 4.186715 11.291713 12.062978 10.578486 2.230665 5.011208 3.500004 0.000000 5.213775 7.087180 6.940997 4.541270 2.878641 6.320072 6.516825 7.581911 6.640918 7.925275 5.999714 9.186975 9.816800 4.176601 2.915185 2.191034 4.251139 3.282340 4.859442 1.109286 4.512466 5.521101 6.909767 8.547642 7.465898 6.521937 7.726120 8.264844 7.129437 6.406829 6.529552 9.080372 9.995778 4.037183 10.132634 10.769804 9.225173 2.231512 5.028330 3.492374 1.792527 0.000000 6.248578 6.795327 7.148019 5.932888 3.957662 6.280528 8.216055 9.315043 8.199188 9.699367 7.407797 10.949487 11.569184 5.363652 3.481628 2.168907 4.641960 2.628760 4.822142 1.101776 4.035865 7.255005 8.594760 10.258024 9.160909 8.035922 9.257889 10.035485 8.900422 7.804265 7.780119 10.807447 11.758917 5.533090 11.891756 12.509139 10.945956 3.476258 5.616132 2.345209 1.776942 1.776748 0.000000 6.330885 2.423651 3.974012 7.624046 5.359863 2.692403 9.932364 10.738501 9.381723 11.530096 8.830533 12.491121 13.429776 6.350409 3.944814 3.467517 3.455773 2.196023 2.173719 4.738427 1.091976 9.193760 10.693680 11.528381 10.157001 8.718653 10.287688 12.201478 10.909175 9.656816 8.726426 11.986338 13.168897 7.851209 14.043876 14.171079 12.934421 5.848387 4.347454 2.529894 5.423332 5.419973 4.733212 0.000000 C15H23N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17879999999985 AuxInfo=1/0/N:13,20,12,10,8,7,9,18,21,11,17,16,19,15,14,4,5,6,1,2,3/E:(20,21)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:44O1O1O1NNNCCCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s4s9;s10;s12;s1s4s5;s5;s15;s15;s16;s6s17;s16;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s13;s13;s13;s5;s17;s18;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4287384 0.0923761 0.0906368 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= 14878 NPrTT= 75201 LenC2= 11592 LenP2D= 35515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.39D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 234 234 235 235 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -973.392422738951 -973.485823782132 -0.093401043181 -971.127128002002 2.358695780130 -973.703881095110 -2.576753093108 -973.332092808344 0.371788286766 -973.968221168459 -0.636128360115 -974.005690302953 -0.037469134495 -974.023180393436 -0.017490090483 -974.026686256517 -0.003505863081 -974.027137529581 -0.000451273063 -974.027169538628 -0.000032009047 -974.027242671878 -0.000073133250 -974.027193873723 0.000048798155 -974.027248762459 -0.000054888736 -974.027250813080 -0.000002050621 -974.027253537377 -0.000002724297 -974.027254100023 -0.000000562646 -974.027254130984 -0.000000030961 -974.027254132268 -0.000000001284 -974.027254132487 -0.000000000219 -974.027254132484 0.000000000003 -974.027254132 21 9.692815113517e+02 -5.414024024985e+03 1.899032016076e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218746 IEndB= 218746 NGot= 402653184 MDV= 402516871 LenX= 402516871 LenY= 402450894 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652484 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= 640000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 4.95D+02 1.10D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 6.16D+02 9.58D+00. 132 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.11D+00 1.40D-01. 132 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 8.05D-04 3.91D-03. 74 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 9.30D-08 2.69D-05. 12 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.47D-11 5.23D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 4.10D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 616 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.541 14.528 211.569 40.532 -10.808 156.117 423.762 24.946 436.478 123.521 -40.829 269.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4234.600S 2018-04-22T20:13:42.000+02:00 -18.78792 -18.78723 -18.74181 -14.19829 -14.05538 -14.03737 -10.04189 -9.97650 -9.96535 -9.94452 -9.94054 -9.92758 -9.92588 -9.92480 -9.92026 -9.89836 -9.89711 -9.89254 -9.89115 -9.89097 -9.88231 -1.09668 -0.97335 -0.94093 -0.88290 -0.85348 -0.80384 -0.74775 -0.73366 -0.71022 -0.69522 -0.68305 -0.66486 -0.62468 -0.60824 -0.59312 -0.56290 -0.55030 -0.54797 -0.52272 -0.51972 -0.51547 -0.49184 -0.46070 -0.45584 -0.44390 -0.43753 -0.43390 -0.42072 -0.41687 -0.41634 -0.40341 -0.40015 -0.39693 -0.38446 -0.38102 -0.37368 -0.36871 -0.35972 -0.34808 -0.34569 -0.34465 -0.33436 -0.33162 -0.32179 -0.30865 -0.30121 -0.29018 -0.28702 -0.28445 -0.27761 -0.27137 -0.25636 -0.24601 -0.24465 -0.23047 -0.22548 -0.22131 -0.20685 -0.12575 -0.05522 -0.03972 0.00251 0.01123 0.05665 0.06599 0.08002 0.08475 0.08712 0.08975 0.09109 0.10277 0.10728 0.11013 0.11202 0.12735 0.13199 0.13471 0.14030 0.14515 0.14883 0.15084 0.15518 0.15883 0.16257 0.16504 0.17072 0.17402 0.17490 0.18017 0.18277 0.18898 0.19173 0.20023 0.20536 0.21260 0.21861 0.21878 0.21988 0.23015 0.23503 0.24034 0.24436 0.25566 0.26056 0.27412 0.27919 0.28014 0.28948 0.29150 0.29442 0.30315 0.30413 0.30748 0.31203 0.31943 0.32239 0.32601 0.33316 0.34471 0.34938 0.35374 0.35569 0.35780 0.35822 0.36335 0.37077 0.38063 0.38833 0.39215 0.39906 0.40260 0.40929 0.42157 0.43114 0.43902 0.45645 0.46328 0.47180 0.48239 0.49485 0.50020 0.50209 0.50780 0.51259 0.52712 0.54000 0.54210 0.54668 0.55351 0.56282 0.57750 0.60548 0.62250 0.62809 0.63484 0.64421 0.67012 0.69212 0.69726 0.70108 0.72360 0.73738 0.74843 0.77708 0.78752 0.80095 0.82976 0.83785 0.84871 0.85964 0.86617 0.87482 0.89181 0.92534 0.93657 0.94440 0.95897 0.97067 0.97836 0.98941 0.99815 1.00020 1.00942 1.01679 1.03858 1.04590 1.06053 1.07574 1.08133 1.09374 1.09579 1.10476 1.11850 1.14324 1.15699 1.15991 1.16431 1.18361 1.19638 1.21124 1.22925 1.23845 1.25594 1.31829 1.33331 1.36956 1.38340 1.41515 1.43984 1.48980 1.52379 1.56151 1.72829 1.76145 22.27247 22.38649 22.47677 22.54342 22.54977 22.56954 22.58913 22.60814 22.62546 22.65416 22.65929 22.67128 22.68140 22.69343 22.76988 31.35711 31.45851 31.50928 41.46138 41.55278 41.56895 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.277532 -0.215612 -0.199739 -0.412346 -0.508005 0.017709 -0.377022 -0.361730 -0.366229 -0.351767 -0.400374 -0.355108 -0.695083 0.285113 0.365416 0.264981 -0.479820 -0.355335 0.405879 -0.845671 -0.408268 0.188320 0.186174 0.189303 0.195908 0.238091 0.202086 0.186070 0.184516 0.209831 0.259066 0.197636 0.196027 0.287311 0.209022 0.217682 0.208914 0.313893 0.358072 0.238321 0.234663 0.230646 0.253234 0.285756 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N C C C C C C C C C C C C C C C -0.277532 -0.215612 -0.199739 -0.125035 -0.194112 0.017709 -0.002528 0.023480 0.073948 0.018819 0.068523 0.038556 -0.059465 0.285113 0.365416 0.264981 -0.121748 -0.117014 0.405879 -0.127128 -0.122512 0.00000 2.20928818e+00 3.42504119e+00 1.39722364e-01 2.55540639e+02 1.45279471e+01 2.11568570e+02 4.05318806e+01 -1.08075952e+01 1.56116732e+02 0.0003 0.0006 0.0008 1.6997 2.7016 7.9003 13.6344 19.7020 39.8629 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3142 18.2074 39.8619 47.9761 53.0982 58.5376 71.8278 82.2857 102.9285 106.8788 117.4762 128.2520 150.0744 192.4801 198.1585 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