Gaussian 09 GINC-KIMIK2026 CBGUSER 000035779 EM64L-G09RevD.01 4-May-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 280.19349999999986 0 1 AuxInfo=1/0/N:16,10,11,13,7,8,12,22,21,20,6,14,9,19,17,15,18,5,4,3,2,1/E:(2,3)(5,6)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:50OOO1NNCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;;s12;s2s12;s2;s13;s5;s1s3s5;s15s17;s15;s17;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s19;s5;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15831.inp" -scrdir="/scratch/" chk=000035779.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 000035779 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 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 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 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 19 20 20 21 21 22 9 18 14 15 18 6 7 8 17 18 47 9 23 24 10 25 26 11 27 28 29 30 31 32 33 34 35 36 13 14 37 38 16 39 40 41 42 19 20 43 44 45 19 21 46 22 48 22 49 50 1.4324 1.3694 1.421 1.3708 1.225 1.4553 1.4649 1.465 1.3951 1.3928 1.0173 1.5204 1.0949 1.0985 1.5147 1.0974 1.0949 1.5148 1.0931 1.0972 1.0969 1.0923 1.0955 1.0945 1.0961 1.0955 1.0943 1.0961 1.526 1.5221 1.0973 1.0972 1.5203 1.0962 1.0963 1.098 1.0961 1.39 1.3901 1.0946 1.0947 1.0945 1.3948 1.395 1.0873 1.3947 1.0857 1.3947 1.0812 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 9 14 6 6 7 17 17 18 4 4 4 9 9 23 4 4 4 10 10 25 4 4 4 11 11 27 1 1 1 6 6 29 7 7 7 31 31 32 8 8 8 34 34 35 13 13 13 14 14 37 12 12 12 16 16 39 2 2 2 12 12 41 2 2 19 13 13 13 43 43 44 5 5 19 1 1 3 15 15 17 15 15 22 17 17 22 20 20 21 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 18 15 7 8 8 18 47 47 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 6 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 38 37 38 38 16 39 40 39 40 40 12 41 42 41 42 42 19 20 20 43 44 45 44 45 45 19 21 21 3 5 5 17 46 46 22 48 48 22 49 49 21 50 50 116.0374 116.8177 110.7205 110.7169 110.1763 128.6093 115.836 115.5547 110.6726 111.5826 111.9585 106.4789 109.6696 106.243 111.4897 111.8152 110.4822 109.5693 105.6822 107.5482 111.4834 111.2192 112.0064 104.1022 109.9794 107.7018 108.746 111.6568 103.5376 112.5934 112.6523 107.3212 111.8776 112.5621 109.5443 109.0261 107.1845 106.3612 111.8237 112.521 109.6569 108.9203 107.238 106.4055 111.669 110.2112 110.2786 109.2446 109.4282 105.8359 111.5012 109.8514 109.9308 109.2451 108.994 107.215 108.8442 111.6563 109.1514 107.7245 110.0211 109.425 119.6656 119.6424 120.692 111.0137 110.9884 110.2644 108.3063 108.0784 108.0834 120.0035 120.0022 119.9942 123.5546 109.3025 127.1429 119.6553 119.7917 120.5529 119.6544 122.6613 117.6611 120.0044 124.177 115.8185 119.9997 119.9586 120.0404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 18 18 18 9 9 15 15 15 14 14 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 18 18 47 47 17 17 47 47 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 14 14 14 37 37 37 38 38 38 13 13 13 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 2 2 20 20 2 2 19 19 5 5 21 21 5 5 19 19 15 15 48 48 17 17 49 49 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 9 9 9 18 18 14 14 14 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 17 17 17 18 18 18 18 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 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 6 29 30 3 5 12 41 42 19 20 9 23 24 9 23 24 10 25 26 10 25 26 11 27 28 11 27 28 19 21 19 21 1 3 1 3 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 16 39 40 16 39 40 16 39 40 2 41 42 2 41 42 2 41 42 43 44 45 43 44 45 43 44 45 17 46 17 46 22 48 22 48 15 46 15 46 22 49 22 49 21 50 21 50 20 50 20 50 89.994 -34.8458 -150.0028 0.004 179.9614 150.8112 32.0194 -89.0911 -149.9962 30.0035 179.271 60.8919 -58.0433 -58.2275 -176.6066 64.4582 -57.1811 65.866 -174.3851 -179.997 -56.9499 62.799 177.1815 61.4791 -59.0998 -60.0004 -175.7028 63.7182 179.9188 0.0098 -0.0838 -179.9928 -179.9996 -0.0442 0.003 179.9584 179.2559 -56.4571 65.0829 -59.3035 64.9835 -173.4765 55.2478 179.5348 -58.9252 -48.0272 75.1511 -166.7379 -172.3473 -49.1689 68.942 72.0477 -164.774 -46.663 -48.2064 74.7613 -167.0235 71.7885 -165.2438 -47.0287 -173.0657 -50.098 68.1171 178.2371 -60.5066 57.2436 56.6219 177.8783 -64.3716 -59.8672 61.3891 179.1392 -179.3531 -58.1246 61.0889 -57.181 64.0475 -176.7389 58.2624 179.4909 -61.2955 -60.3482 60.1661 179.9039 178.0433 -61.4425 58.2954 61.1906 -178.2952 -58.5573 179.9909 0.02 -0.0089 -179.9797 -179.9796 1.8184 0.0202 -178.1818 -179.9128 0.0578 -0.0038 179.9668 179.9142 -0.2058 0.0052 179.8852 -0.0188 -179.6009 178.2723 -1.3099 0.0062 179.588 -179.8835 -0.3017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 12617 LenP2D= 38635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.16D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00249 0.00380 0.00412 0.00469 0.00497 0.00548 0.00720 0.00795 0.00921 0.01305 0.01761 0.01772 0.01803 0.02000 0.02027 0.02050 0.02158 0.02159 0.02167 0.02171 0.02183 0.02193 0.02202 0.02243 0.02894 0.03637 0.03771 0.04302 0.04597 0.04791 0.04906 0.04920 0.05241 0.05340 0.05558 0.05573 0.05586 0.05620 0.05637 0.05654 0.05721 0.05756 0.05769 0.05824 0.05880 0.06897 0.08288 0.08336 0.09083 0.09530 0.09550 0.11072 0.11840 0.12135 0.12204 0.12308 0.12927 0.13001 0.13477 0.13703 0.15451 0.15868 0.15959 0.15976 0.16000 0.16001 0.16001 0.16007 0.16019 0.16024 0.16044 0.16074 0.16143 0.16244 0.19321 0.19743 0.20983 0.21410 0.21903 0.21932 0.22073 0.22463 0.22973 0.23488 0.23587 0.23784 0.24178 0.24434 0.25138 0.25596 0.27004 0.29308 0.29797 0.30170 0.30365 0.30874 0.31462 0.32531 0.32929 0.33490 0.33769 0.33837 0.33984 0.33996 0.34035 0.34042 0.34099 0.34105 0.34132 0.34161 0.34185 0.34200 0.34258 0.34284 0.34285 0.34298 0.34324 0.34331 0.34484 0.34526 0.34823 0.34903 0.35149 0.35235 0.35324 0.36017 0.37136 0.38223 0.38773 0.39962 0.42413 0.42752 0.43350 0.44830 0.45815 0.46576 0.46680 0.47861 0.48395 0.49729 0.50035 0.54700 0.92247 RFO step: Lambda=-1.95365478D-06. 1 2 3 0.00189945 0.00000162 0.00000000 0.00001647 0.00001644 0.00001644 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 R45 R46 R47 R48 R49 R50 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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.81662 2.66415 2.78782 2.65282 2.37537 2.80165 2.80802 2.80814 2.68741 2.61688 1.93192 2.91073 2.08596 2.10472 2.91166 2.11566 2.08841 2.91207 2.09141 2.11666 2.08447 2.08182 2.08631 2.08854 2.09037 2.08635 2.08793 2.09035 2.92266 2.89132 2.09188 2.09182 2.91734 2.09625 2.09600 2.09831 2.09844 2.67008 2.67884 2.09029 2.09009 2.08847 2.67350 2.68760 2.07094 2.67150 2.06556 2.66163 2.06152 2.07083 2.01470 2.05686 1.98902 1.97480 1.99681 2.23530 2.04809 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0.00008 0.00003 -0.00008 -0.00011 -0.00004 -0.00006 -0.00006 -0.00001 -0.00007 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00005 0.00004 0.00004 0.00003 2.81675 2.66425 2.78805 2.65285 2.37531 2.80146 2.80788 2.80800 2.68739 2.61687 1.93193 2.91065 2.08594 2.10476 2.91167 2.11566 2.08843 2.91213 2.09142 2.11663 2.08447 2.08181 2.08630 2.08856 2.09038 2.08634 2.08794 2.09037 2.92267 2.89130 2.09187 2.09183 2.91734 2.09624 2.09600 2.09827 2.09842 2.67012 2.67881 2.09028 2.09009 2.08847 2.67347 2.68762 2.07094 2.67153 2.06556 2.66160 2.06152 2.07083 2.01442 2.05677 1.98913 1.97518 1.99684 2.23519 2.04816 1.99984 1.91015 1.92108 1.95817 1.89442 1.90866 1.87003 1.96423 1.94412 1.88086 1.91518 1.89694 1.85855 1.97773 1.87561 1.94457 1.89184 1.91421 1.85460 1.94456 1.91120 1.81495 1.92181 1.94541 1.92339 1.92137 1.95167 1.92818 1.88262 1.89808 1.88030 1.92198 1.95520 1.92634 1.88349 1.89867 1.87646 1.95709 1.91834 1.91834 1.90166 1.90068 1.86531 1.96062 1.91131 1.91164 1.90951 1.91075 1.85713 1.86846 1.91227 1.91247 1.93800 1.93683 1.89566 2.00567 2.17601 2.10150 1.93746 1.93621 1.94407 1.87885 1.88215 1.88250 2.04121 2.14353 2.09844 2.17202 1.87568 2.23547 2.09727 2.06508 2.12084 2.06780 2.12092 2.09446 2.06840 2.09401 2.12077 2.13295 2.07584 2.07439 1.42272 -0.70755 -2.76288 0.00943 -3.13790 -3.11945 1.06058 -1.01760 3.13599 -0.00443 2.31068 0.23007 -1.85055 -1.65092 2.55165 0.47103 -1.25091 0.90845 2.94105 2.72103 -1.40279 0.62980 2.68023 0.59065 -1.43431 -1.28510 2.90851 0.88355 -3.12156 0.02116 0.02061 -3.11985 -3.14044 -0.00487 0.00058 3.13616 3.00310 -1.15596 0.98425 -1.18309 0.94104 3.08125 0.85157 2.97570 -1.16728 -1.04897 1.04347 3.13758 3.05886 -1.13188 0.96223 1.03292 3.12536 -1.06371 -1.00051 1.09576 -3.09708 1.07977 -3.10715 -1.01680 3.09761 -1.08931 1.00104 -3.13038 -1.00490 1.02552 1.03475 -3.12295 -1.09254 -1.01358 1.11190 -3.14087 -3.14020 -1.05352 1.05674 -1.01259 1.07409 -3.09883 1.01606 3.10274 -1.07018 -1.04251 1.04576 -3.14016 3.11417 -1.08075 1.01652 1.08530 -3.10963 -1.01236 -3.13921 0.00128 0.00126 -3.14143 3.13822 -0.00440 -0.00213 3.13843 -3.13997 0.00276 0.00052 -3.13993 3.13906 -0.00157 -0.00137 3.14119 0.00128 -3.14137 -3.13930 0.00123 0.00046 -3.14008 3.14107 0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000031 0.008527 0.001900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.082477e-09 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 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 19 20 20 21 21 22 9 18 14 15 18 6 7 8 17 18 47 9 23 24 10 25 26 11 27 28 29 30 31 32 33 34 35 36 13 14 37 38 16 39 40 41 42 19 20 43 44 45 19 21 46 22 48 22 49 50 1.4905 1.4098 1.4753 1.4038 1.257 1.4826 1.4859 1.486 1.4221 1.3848 1.0223 1.5403 1.1038 1.1138 1.5408 1.1196 1.1051 1.541 1.1067 1.1201 1.1031 1.1017 1.104 1.1052 1.1062 1.1041 1.1049 1.1062 1.5466 1.53 1.107 1.1069 1.5438 1.1093 1.1092 1.1104 1.1104 1.4129 1.4176 1.1061 1.106 1.1052 1.4148 1.4222 1.0959 1.4137 1.093 1.4085 1.0909 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 9 14 6 6 7 17 17 18 4 4 4 9 9 23 4 4 4 10 10 25 4 4 4 11 11 27 1 1 1 6 6 29 7 7 7 31 31 32 8 8 8 34 34 35 13 13 13 14 14 37 12 12 12 16 16 39 2 2 2 12 12 41 2 2 19 13 13 13 43 43 44 5 5 19 1 1 3 15 15 17 15 15 22 17 17 22 20 20 21 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 18 15 7 8 8 18 47 47 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 6 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 38 37 38 38 16 39 40 39 40 40 12 41 42 41 42 42 19 20 20 43 44 45 44 45 45 19 21 21 3 5 5 17 46 46 22 48 48 22 49 49 21 50 50 115.4338 117.8492 113.9625 113.1476 114.4086 128.0735 117.3472 114.5794 109.4387 110.0809 112.1759 108.5521 109.3606 107.1467 112.5461 111.3865 107.7657 109.7308 108.6847 106.4893 113.323 107.4491 111.4196 108.3912 109.68 106.2632 111.4267 109.5123 103.9772 110.1107 111.4581 110.1994 110.0855 111.8246 110.4745 107.8689 108.7505 107.7332 110.118 112.0333 110.3645 107.9212 108.7852 107.5104 112.132 109.9137 109.9129 108.9528 108.9055 106.8747 112.3353 109.5114 109.5272 109.4066 109.4785 106.4057 107.0542 109.5746 109.5768 111.0318 110.9754 108.6084 114.9148 124.6772 120.408 111.0068 110.9364 111.3868 107.6504 107.8403 107.8598 116.9455 122.8229 120.2315 124.4522 107.4641 128.0828 120.1653 118.321 121.5137 118.4745 121.5168 120.0087 118.5099 119.9771 121.513 122.2106 118.9382 118.8512 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 18 18 18 9 9 15 15 15 14 14 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 18 18 47 47 17 17 47 47 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 14 14 14 37 37 37 38 38 38 13 13 13 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 2 2 20 20 2 2 19 19 5 5 21 21 5 5 19 19 15 15 48 48 17 17 49 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 9 9 9 18 18 14 14 14 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 17 17 17 18 18 18 18 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 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 6 29 30 3 5 12 41 42 19 20 9 23 24 9 23 24 10 25 26 10 25 26 11 27 28 11 27 28 19 21 19 21 1 3 1 3 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 16 39 40 16 39 40 16 39 40 2 41 42 2 41 42 2 41 42 43 44 45 43 44 45 43 44 45 17 46 17 46 22 48 22 48 15 46 15 46 22 49 22 49 21 50 21 50 20 50 20 81.5349 -40.5335 -158.2895 0.5254 -179.7952 -178.7024 60.8002 -58.2716 179.6525 -0.2826 132.3845 13.1588 -106.0493 -94.6294 146.1448 26.9367 -71.6409 52.0805 168.5403 155.9755 -80.3031 36.1567 153.6578 33.944 -82.0734 -73.5719 166.7142 50.6968 -178.853 1.2116 1.1739 -178.7616 -179.9506 -0.2864 0.0232 179.6874 172.0178 -66.2601 56.3568 -67.8168 53.9053 176.5222 48.7696 170.4917 -66.8915 -60.1218 59.7705 179.7542 175.2422 -64.8655 55.1182 59.1633 179.0556 -60.9607 -57.2366 62.8803 -177.3544 61.9375 -177.9455 -58.1803 177.5541 -62.3289 57.4363 -179.3438 -57.5621 58.7717 59.3066 -178.9116 -62.5779 -58.055 63.7268 -179.9395 -179.8444 -60.2796 60.6204 -57.9443 61.6205 -177.4795 58.2893 177.854 -61.246 -59.7315 59.9164 -179.9189 178.4271 -61.925 58.2396 62.1807 -178.1714 -58.0067 -179.8705 0.0691 0.0677 -179.9927 179.8116 -0.2461 -0.1202 179.8222 -179.9036 0.1588 0.0336 -179.904 179.855 -0.0903 -0.0784 179.9763 0.0748 -179.9861 -179.8684 0.0707 0.0238 -179.9154 179.9682 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:16,10,11,13,7,8,12,22,21,20,6,14,9,19,17,15,18,5,4,3,2,1/E:(2,3)(5,6)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:50OOO1NNCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;;s12;s2s12;s2;s13;s5;s1s3s5;s15s17;s15;s17;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s19;s5;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.014175 0.000000 2.287033 6.645568 0.000000 3.689121 10.375425 4.335071 0.000000 2.253027 4.803070 2.345379 5.667550 0.000000 2.400641 8.969145 3.304611 1.455302 4.297091 0.000000 4.803224 11.104594 5.306243 1.464909 6.589480 2.402588 0.000000 4.156905 11.122209 5.274000 1.464986 6.355429 2.402598 2.402612 0.000000 1.432363 8.380562 2.688495 2.447819 3.579417 1.520411 3.755070 2.854822 0.000000 5.060958 10.645063 5.021024 2.462928 6.426114 2.860834 1.514706 3.758920 4.261302 0.000000 5.600763 12.564488 6.468869 2.462989 7.777609 3.754544 2.883596 1.514814 4.230781 4.278259 0.000000 9.106381 2.394449 8.807211 12.607289 6.953550 11.205818 13.410715 13.256995 10.484291 13.008305 14.702626 0.000000 10.431384 3.756163 9.970083 13.921395 8.265644 12.545603 14.751578 14.586973 11.777170 14.311759 16.007248 1.525984 0.000000 8.206396 1.421044 7.633803 11.569184 5.976220 10.193589 12.332815 12.331211 9.538308 11.830324 13.745759 1.522091 2.522037 0.000000 5.934877 1.370841 5.336662 9.206147 3.683311 7.834684 9.957250 10.013334 7.243659 9.469646 11.420364 3.613238 4.843303 2.378296 0.000000 11.416418 4.912150 11.165562 14.992607 9.328084 13.601396 15.852676 15.564386 12.787138 15.496243 17.004634 2.518043 1.520296 3.872819 6.091241 0.000000 3.613012 3.658588 3.005164 6.843519 1.395146 5.500564 7.683586 7.645565 4.861376 7.314354 9.031098 5.862209 7.111634 4.741833 2.407465 8.281101 0.000000 1.369445 6.119560 1.225005 4.425627 1.392768 3.153982 5.438011 5.175068 2.376786 5.339913 6.533832 8.273999 9.535805 7.232922 4.916369 10.633190 2.512224 0.000000 4.636370 2.386909 4.383120 8.021908 2.416191 6.623726 8.822993 8.747649 5.994026 8.472114 10.183425 4.597866 5.940450 3.606858 1.389965 7.042850 1.394783 3.747571 0.000000 6.378069 2.386767 5.269059 9.377399 4.184825 8.094241 10.097311 10.307839 7.546069 9.465814 11.634787 4.250525 5.172545 2.775154 1.390126 6.585708 2.789680 5.169721 2.415980 0.000000 4.292570 4.150730 2.866515 7.061860 2.416364 5.854156 7.854417 8.018046 5.290966 7.299077 9.291177 6.280148 7.345059 4.956591 2.779889 8.657201 1.394999 2.964209 2.415952 2.415746 0.000000 5.677881 3.658486 4.193180 8.391663 3.690748 7.204214 9.118680 9.390754 6.681957 8.445549 10.640884 5.593859 6.483850 4.144458 2.407563 7.895874 2.416021 4.358155 2.789722 1.394749 1.394720 0.000000 2.595833 8.477805 2.789524 2.118748 3.986969 1.094942 2.683999 3.368465 2.110689 2.511819 4.574230 10.781722 12.095199 9.673866 7.295953 13.227544 5.010729 2.865432 6.188443 7.430523 5.193516 6.482660 0.000000 2.614385 8.922418 3.987002 2.126082 4.428015 1.098511 2.668871 2.719686 2.154700 3.210241 4.131945 11.150424 12.552111 10.221274 7.894393 13.542673 5.673898 3.547180 6.633543 8.309437 6.229910 7.565563 1.754565 0.000000 5.024319 11.228183 5.876687 2.131917 6.816362 2.730837 1.097405 2.656254 4.130408 2.147593 3.232785 13.523827 14.916631 12.516956 10.163425 15.959686 7.958219 5.802766 8.984866 10.428975 8.285968 9.558849 3.133947 2.535477 0.000000 5.731452 12.130517 6.123351 2.113572 7.572556 3.356634 1.094880 2.681704 4.555643 2.095147 2.535834 14.432052 15.752464 13.334223 10.956113 16.867758 8.657628 6.359869 9.836740 11.039066 8.752368 10.002825 3.660724 3.699955 1.768502 0.000000 3.820940 10.828444 5.010198 2.121381 6.048091 2.685019 3.364641 1.093105 2.504163 4.576739 2.072786 12.869931 14.162556 11.989236 9.724041 15.106042 7.353120 4.872539 8.448916 10.035427 7.750841 9.132080 3.677464 3.121600 3.687868 3.662826 0.000000 4.303592 11.151957 5.775572 2.134133 6.493659 2.679917 2.712503 1.097166 3.232545 4.114404 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15.955427 13.654021 13.703153 16.452299 14.990958 16.632973 17.215259 17.947967 17.671638 3.176163 2.613772 2.543511 3.106554 4.817159 4.460977 1.785701 0.000000 12.842759 5.932378 12.615582 16.345360 10.712350 14.868555 17.032327 17.038506 14.306549 16.903030 18.409124 3.531830 2.202054 4.748019 7.181920 1.105171 9.600677 12.050459 8.304887 7.563882 9.907201 8.966981 14.534048 14.568912 16.779696 18.109462 16.433059 17.226711 14.581026 14.786371 17.332558 15.872988 17.526529 18.337943 19.105383 18.920165 3.826322 3.819812 2.526106 2.525685 4.949611 4.946018 1.787168 1.787307 0.000000 4.604283 2.543009 4.947178 8.221736 2.653042 6.771232 9.104039 8.878389 6.087027 9.138688 10.186907 4.753046 6.259111 4.015937 2.160229 7.231830 2.196208 4.035585 1.095895 3.436383 3.462455 3.902451 6.641182 6.534751 9.036930 10.132233 8.254023 9.208608 6.478560 6.527183 9.479496 8.225255 9.956674 10.077362 10.920549 10.725222 4.659377 4.656963 6.599397 6.604683 4.492764 4.486457 7.219716 7.215805 8.263080 0.000000 2.271386 4.788681 3.219768 5.957259 1.022329 4.547980 6.947460 6.609319 3.760975 7.069115 7.871503 7.086174 8.574382 6.224796 3.967246 9.576429 2.098410 2.034833 2.557426 4.787365 3.393055 4.531037 4.579304 4.399870 7.006865 7.933965 5.994678 7.038945 4.240489 4.191295 7.346126 6.256899 7.980369 7.735612 8.614325 8.441906 6.975725 6.972132 8.860282 8.867622 6.575938 6.568552 9.545741 9.539771 10.604577 2.344665 0.000000 7.566625 2.796553 6.416290 10.655779 5.355014 9.276997 11.055782 11.718361 8.790155 10.575522 13.016150 4.124153 4.804249 2.604902 2.196421 6.320561 3.934260 6.338036 3.454928 1.093045 3.452855 2.176909 8.673362 9.342692 10.892187 12.156615 11.404762 12.025579 8.753991 9.575538 10.979366 9.483152 11.079962 12.893556 13.494271 13.783587 4.657513 4.639603 4.672371 4.705308 2.376939 2.344749 6.723484 6.698743 6.951154 4.346130 5.863729 0.000000 4.175035 5.331254 2.252628 6.616002 2.749539 5.401949 6.913614 7.861039 4.970138 6.289419 9.030719 7.635945 8.769269 6.233988 3.931729 10.154100 2.182478 2.766084 3.446388 3.462018 1.090907 2.186350 4.705600 5.802850 6.921951 7.991240 7.746896 8.292833 4.708692 5.928986 6.632185 5.199071 6.851050 8.869859 9.392539 9.920179 7.860595 7.835872 8.760044 8.793654 6.218245 6.185989 10.374981 10.345615 10.970949 4.365380 3.758787 4.355482 0.000000 6.525305 4.655941 4.760108 9.074715 4.651973 7.842024 9.263832 10.315671 7.453201 8.559492 11.519905 6.499783 7.290490 4.972589 3.424301 8.797083 3.424346 5.133507 3.902699 2.167625 2.161992 1.095837 7.085750 8.142020 9.159446 10.343836 10.192463 10.673509 7.201609 8.380993 8.939930 7.454559 8.962494 11.376272 11.853688 12.403850 6.924592 6.898247 7.126545 7.166888 4.746030 4.708864 9.161696 9.128419 9.441361 4.998258 5.501938 2.490635 2.507640 0.000000 0.8823333 0.0612501 0.0585281 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= 251 251 251 251 251 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 12425 LenP2D= 37989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.20D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 248 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -997.913992479628 -997.942075461603 -0.028082981975 -998.272055893456 -0.329980431853 -997.077944908538 1.194110984918 -998.322934507206 -1.244989598668 -998.443847546450 -0.120913039244 -998.444943665678 -0.001096119228 -998.445105514584 -0.000161848906 -998.445150616408 -0.000045101823 -998.445124253260 0.000026363147 -998.445123295626 0.000000957634 -998.445124783817 -0.000001488191 -998.445124821094 -0.000000037277 -998.445124862049 -0.000000040955 -998.445124864757 -0.000000002708 -998.445124864862 -0.000000000105 -998.445124864858 0.000000000004 -998.445124865 17 9.950779616394e+02 -5.752794414829e+03 2.046780456635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.45687427e-01 -6.55846298e-01 3.38700838e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016475704 -0.022596530 0.013292818 0.009688067 -0.026416954 0.020282697 0.010974071 0.037587554 -0.026145121 0.002952920 0.000647696 -0.003453013 0.013091154 -0.017262959 0.007210878 -0.008918070 0.003665159 -0.009139739 0.002417950 0.015956714 -0.007262695 0.008903321 0.000818277 -0.016306302 0.014971763 -0.010387635 -0.005257363 -0.001594279 0.011242912 0.009349108 0.014591533 -0.005350823 0.000636992 0.003221746 0.001085458 0.004193545 0.001261490 -0.001043785 0.001611675 -0.024727897 -0.000972925 -0.004381762 -0.001648215 0.006443655 -0.002182331 -0.005532484 -0.000829608 -0.001263389 0.009419117 0.008832575 -0.006554741 -0.029563458 -0.012536652 0.016261189 0.002024108 -0.015029675 0.010706911 -0.003611556 0.022509427 -0.011849903 0.001664827 0.024703943 -0.015594040 -0.001314572 -0.001938662 0.001683112 0.001206119 0.006589275 -0.001251306 -0.001741761 -0.009557753 0.011867612 0.001648281 -0.008469563 0.012856331 0.005263684 -0.004629867 -0.004214880 -0.009211762 -0.001612448 -0.002438505 -0.001078045 -0.008874883 0.012540782 -0.000103416 0.007398826 -0.001733636 0.002217231 -0.005632733 0.001368952 -0.001645035 0.000386309 -0.005636888 -0.006177993 0.001051564 0.002095084 0.003979164 0.004210052 0.003905988 -0.001793251 0.004774601 -0.003103011 0.004976312 0.003137775 0.003199232 0.002813833 -0.006102361 -0.002106174 0.002919672 -0.005037154 -0.003436855 -0.001641294 0.000100804 0.006720049 -0.002283749 0.007692589 0.001637248 0.001661049 0.002439585 -0.007837437 0.003726984 0.003553403 -0.006827473 -0.004814992 0.008933738 0.000196753 0.001799548 -0.006643999 -0.001932567 -0.001663455 -0.001866776 0.006772458 -0.007345398 -0.000678517 -0.002435774 -0.002034671 -0.005170883 0.003209742 0.003646636 -0.004709319 0.001842198 -0.006676472 -0.000065516 0.001499783 0.009983136 -0.005248101 0.000389926 0.000573817 0.004904191 -0.002986160 0.037587554 0.009247569 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -998.475703453635 -998.475744623929 -0.000041170294 -998.475855857771 -0.000111233842 -998.475853800208 0.000002057564 -998.475856935917 -0.000003135709 -998.475856900449 0.000000035468 -998.475856948868 -0.000000048420 -998.475856950334 -0.000000001466 -998.475856950479 -0.000000000145 -998.475856950501 -0.000000000022 -998.475856951 10 9.934686533028e+02 -5.685191330368e+03 2.014135587827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.89561 0.88630 0.91870 0.18586 0.17252 0.22821 1.17441 0.81410 0.76727 0.29478 0.83789 0.92449 0.80461 -0.10822 -0.22536 0.20051 1.17450 0.81430 0.79977 0.14462 0.84517 0.83906 0.78701 0.10253 0.07323 0.15541 1.17425 0.81409 0.73851 0.58315 0.89838 0.92787 0.83078 0.16744 0.22445 0.26927 1.17429 0.81418 0.74432 0.53239 0.93557 0.89337 0.81593 0.11848 0.06817 0.28984 1.17431 0.81413 0.74689 0.55805 0.95288 0.89283 0.79300 0.12543 0.08799 0.24730 1.17442 0.81408 0.75360 0.54627 0.91168 0.94179 0.74795 -0.06546 0.12983 0.24371 0.51461 0.23961 0.51296 0.27521 0.51303 0.29718 0.51824 0.27819 0.51787 0.27509 0.51249 0.29736 0.50977 0.24527 0.51606 0.26194 0.50925 0.26744 0.51086 0.25828 0.50952 0.28689 0.50884 0.26523 0.51236 0.27826 0.50943 0.28339 0.51144 0.27807 0.51145 0.27893 0.51367 0.29296 0.51371 0.29197 0.51432 0.28281 0.51433 0.28362 0.51058 0.27697 0.51064 0.27703 0.51114 0.27098 0.51132 0.24100 0.49008 0.17791 0.51653 0.23511 0.50699 0.19391 0.51598 0.26212 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 45 46 47 48 49 50 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.308963 -0.275564 -0.273959 -0.106971 -0.467184 -0.373157 -0.330983 -0.329614 -0.294617 -0.674864 -0.671103 -0.381790 -0.342773 -0.289127 0.412753 -0.686400 0.515516 0.264403 -0.628179 -0.386542 -0.392813 -0.197868 0.245782 0.211831 0.189792 0.203565 0.207032 0.190144 0.244960 0.221998 0.223318 0.230858 0.203586 0.225930 0.209384 0.207184 0.210483 0.209622 0.193370 0.194318 0.202877 0.202050 0.212447 0.212334 0.217871 0.247687 0.332011 0.248362 0.299101 0.221902 0.00000 -5.73773150e-01 -5.19628977e-01 4.70887490e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4584 -1.3208 1.1969 2.3030 -102.0714 -130.8253 -137.1305 -8.8563 4.1664 1.4927 21.2710 -7.4829 -13.7881 -8.8563 4.1664 1.4927 -113.2613 8.7127 17.2979 -9.4448 5.6894 42.0346 -1.7640 -4.1755 6.1285 4.1130 -20701.1071 -1419.2386 -431.0787 -301.2724 58.3850 -200.3526 41.5213 -147.7414 41.6473 -3920.9393 -3815.0027 -328.3056 31.9414 -26.4643 -28.7956 0 -998.475857 6.975E-9 2.55E-5 15.8144549,-5.5633383,-10.2511165,-6.5844512,3.097631,1.109767 C01 [X(C17H28N2O3)] -0.5737732 -0.519629 0.4708875 @ 0.000043424 0.000023136 0.000056405 -0.000046246 -0.000021610 0.000015836 0.000036577 0.000039882 0.000028663 -0.000028019 0.000035475 0.000042061 0.000044128 -0.000013762 0.000020357 0.000072676 0.000009811 -0.000009113 -0.000042524 -0.000037381 -0.000012505 -0.000028196 0.000030332 -0.000024190 -0.000048552 -0.000012940 -0.000033957 0.000019310 -0.000025490 -0.000024282 0.000038809 0.000012630 -0.000005563 0.000015152 0.000008673 0.000005346 -0.000008173 -0.000021037 0.000009831 0.000035523 -0.000058712 -0.000001105 -0.000000607 -0.000015048 -0.000010616 -0.000013306 0.000015519 0.000001164 0.000003626 0.000029882 -0.000004839 -0.000063663 -0.000053593 -0.000076003 -0.000020679 -0.000010981 -0.000002751 0.000046705 0.000100901 -0.000009960 -0.000013444 0.000032493 0.000001520 -0.000047914 -0.000066562 -0.000004361 -0.000042866 -0.000058280 0.000008046 0.000000045 -0.000017390 -0.000014848 0.000005449 0.000016421 0.000009027 0.000007783 -0.000001694 -0.000026250 0.000000096 -0.000027501 -0.000001050 0.000005624 0.000005815 0.000023500 0.000046029 0.000019889 0.000029006 0.000004390 0.000012095 0.000039398 -0.000029346 -0.000001740 -0.000015216 -0.000004064 0.000009406 -0.000036117 0.000002421 -0.000009691 0.000000345 0.000006459 -0.000007459 0.000017242 -0.000019897 0.000012837 0.000008449 -0.000007454 0.000005317 0.000009954 0.000004207 0.000010601 0.000009928 -0.000006215 0.000009730 -0.000000972 -0.000000588 0.000004721 -0.000004341 0.000004095 0.000001562 -0.000002616 -0.000001825 0.000017724 -0.000008453 -0.000011271 0.000010175 -0.000001751 0.000003691 0.000003775 0.000010866 -0.000000085 0.000002553 0.000002821 0.000010323 0.000002524 0.000002572 0.000004924 0.000006061 0.000005383 -0.000003962 0.000002472 0.000001295 0.000013287 -0.000014709 -0.000007564 0.000005357 -0.000019954 -0.000008161 0.000008786 0.000003121 -0.000012427 280.19349999999986 AuxInfo=1/0/N:16,10,11,13,7,8,12,22,21,20,6,14,9,19,17,15,18,5,4,3,2,1/E:(2,3)(5,6)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:50OOO1NNCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;;s12;s2s12;s2;s13;s5;s1s3s5;s15s17;s15;s17;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s19;s5;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000035779 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C17H28N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:16,10,11,13,7,8,12,22,21,20,6,14,9,19,17,15,18,5,4,3,2,1/E:(2,3)(5,6)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:50OOO1NNCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;;s12;s2s12;s2;s13;s5;s1s3s5;s15s17;s15;s17;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s19;s5;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16909.inp" -scrdir="/scratch/" chk=000035779-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 000035779 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 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 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| 0.000200 0.000041 0.090242 0.024461 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.114020e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1679.1111975822 276 640 276 84 84 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 50 50 50 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 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:16,10,11,13,7,8,12,22,21,20,6,14,9,19,17,15,18,5,4,3,2,1/E:(2,3)(5,6)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:50OOO1NNCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;;s12;s2s12;s2;s13;s5;s1s3s5;s15s17;s15;s17;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s19;s5;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.965181 0.000000 2.360643 6.724708 0.000000 3.790601 10.475592 4.442199 0.000000 2.253222 4.789403 2.375915 5.773400 0.000000 2.504282 9.012061 3.281963 1.482569 4.358486 0.000000 4.890386 11.189544 4.919570 1.485940 6.600890 2.489073 0.000000 4.521202 11.250948 5.684347 1.486004 6.632975 2.477561 2.498238 0.000000 1.490493 8.406404 2.778349 2.467886 3.632027 1.540293 3.655914 3.309079 0.000000 5.087449 11.049794 4.459358 2.517491 6.532355 3.134041 1.540785 3.822841 3.915887 0.000000 5.698696 12.587876 6.799951 2.529058 7.892870 3.807213 3.177317 1.541003 4.352517 4.317054 0.000000 9.314708 2.416874 9.136617 12.836366 7.182223 11.364073 13.555620 13.549608 10.775796 13.442691 14.903973 0.000000 10.777014 3.815968 10.439156 14.256885 8.603051 12.785660 14.913601 15.014551 12.221957 14.736539 16.377259 1.546607 0.000000 8.354838 1.475251 7.893068 11.797711 6.137119 10.338315 12.428984 12.628157 9.768903 12.205951 13.973855 1.530023 2.552639 0.000000 5.969550 1.403814 5.435775 9.377379 3.723582 7.933622 10.013179 10.264672 7.346960 9.775874 11.584941 3.737065 5.004644 2.466162 0.000000 11.827470 4.983460 11.702646 15.351859 9.729770 13.875479 16.078827 16.011990 13.299934 15.992440 17.376866 2.567103 1.543793 3.929093 6.291121 0.000000 3.644376 3.688385 3.039872 6.980105 1.422114 5.566473 7.642494 7.933788 4.944473 7.408533 9.211226 6.103748 7.441055 4.915109 2.450894 8.670627 0.000000 1.409811 6.118897 1.256992 4.537662 1.384791 3.194967 5.323070 5.538248 2.452352 5.188432 6.738792 8.526604 9.918595 7.417295 4.963677 11.083327 2.523671 0.000000 4.625042 2.374508 4.427442 8.134683 2.418126 6.685251 8.879435 8.954542 6.044982 8.751980 10.264406 4.780264 6.185429 3.730001 1.412942 7.339621 1.414753 3.746718 0.000000 6.476561 2.498937 5.409442 9.618251 4.261972 8.228626 10.075263 10.658631 7.715657 9.646972 11.953813 4.404773 5.367713 2.902824 1.417583 6.815561 2.841368 5.263593 2.456332 0.000000 4.407795 4.240923 2.964283 7.279065 2.497545 5.958252 7.701082 8.417822 5.456842 7.213532 9.651356 6.549658 7.706679 5.162957 2.840841 9.075471 1.422216 3.048883 2.459752 2.470840 0.000000 5.792293 3.755002 4.326812 8.644323 3.758784 7.327769 8.987512 9.796100 6.865294 8.433070 11.042804 5.807642 6.774857 4.314772 2.432901 8.228886 2.432850 4.451538 2.806861 1.413699 1.408475 0.000000 2.803183 8.691806 2.742895 2.130791 4.172556 1.103844 2.500722 3.357996 2.161688 2.767074 4.640180 11.054921 12.417377 9.939151 7.531159 13.579338 5.184529 2.981098 6.393536 7.665629 5.355081 6.671233 0.000000 2.670133 8.823934 3.865749 2.164494 4.396874 1.113773 3.156627 2.569777 2.179550 4.066627 4.076055 11.101455 12.545432 10.177274 7.857618 13.557501 5.625520 3.495044 6.580692 8.291437 6.198305 7.533591 1.784343 0.000000 5.153266 11.038184 5.106140 2.162110 6.655642 2.723588 1.119560 2.955349 4.142783 2.189100 3.877219 13.354302 14.685831 12.242501 9.887618 15.840624 7.615713 5.483534 8.803056 9.939623 7.661189 8.888881 2.503515 3.092701 0.000000 5.812960 12.262693 5.971578 2.105108 7.636803 3.408788 1.105138 2.564970 4.486483 2.164799 2.728850 14.627526 15.997405 13.516810 11.098190 17.147553 8.716473 6.352541 9.943708 11.174016 8.790614 10.081156 3.580305 3.977261 1.782445 0.000000 4.010372 10.702711 5.588733 2.102224 6.168516 2.519575 3.411843 1.106725 2.985514 4.609135 2.162334 12.957266 14.452350 12.119073 9.802494 15.385133 7.534174 5.207979 8.444369 10.325803 8.185561 9.573653 3.574046 2.367026 3.814958 3.634757 0.000000 5.117362 11.533396 6.222892 2.162988 7.079611 2.948450 2.725144 1.120091 4.077520 4.230973 2.189030 13.782773 15.233830 12.891257 10.581782 16.206102 8.329832 6.065925 9.300168 10.984377 8.816778 10.155575 3.661265 2.724360 2.771521 2.716206 1.781505 0.000000 2.129926 8.655944 2.504463 2.771974 3.906535 2.181193 3.693733 3.863100 1.103054 3.529558 4.665296 11.055638 12.455563 9.956560 7.505498 13.605081 5.070762 2.600589 6.289984 7.710586 5.347428 6.732729 2.459115 3.092333 4.342336 4.509065 3.746151 4.722377 0.000000 2.056312 8.953283 3.793952 2.712011 4.289746 2.197191 4.110912 3.089659 1.101654 4.570255 3.938522 11.269917 12.752790 10.360996 7.994543 13.752649 5.671364 3.297293 6.638889 8.489764 6.332124 7.733910 3.090804 2.580215 4.697114 4.744048 2.501167 3.977020 1.808190 0.000000 5.267025 11.437635 4.731350 2.781959 6.831792 3.559290 2.182032 3.996603 3.977575 1.104027 4.174842 13.849978 15.157448 12.612001 10.159255 16.414169 7.753565 5.450215 9.109675 10.040621 7.573550 8.814729 3.415139 4.588661 3.105459 2.495841 4.729164 4.626653 3.389986 4.478466 0.000000 4.447784 10.040917 3.466238 2.806385 5.629418 2.864062 2.204918 4.261937 3.505440 1.105209 5.009932 12.429253 13.698183 11.163586 8.743703 14.978378 6.406791 4.312579 7.770831 8.566440 6.137809 7.337553 2.203110 3.824445 2.583004 3.100460 4.859236 4.684774 3.057609 4.362383 1.785822 0.000000 6.096391 11.744806 5.244615 3.469723 7.385223 4.108207 2.188605 4.645326 4.991331 1.106175 5.035747 14.113203 15.356553 12.835589 10.444734 16.647140 8.148723 6.076999 9.503796 10.206835 7.817560 8.946965 3.611625 4.946985 2.500308 2.514573 5.529884 4.881846 4.597387 5.668285 1.796562 1.786016 0.000000 5.521876 12.485041 6.618780 2.775091 7.746627 3.964174 3.574674 2.182656 4.129054 4.399910 1.104050 14.818315 16.293240 13.873732 11.468556 17.305770 9.073123 6.569672 10.144174 11.828114 9.503805 10.903694 4.823095 4.414031 4.465523 3.239542 2.511141 3.106824 4.273407 3.597565 4.002593 5.035086 5.213525 0.000000 6.409949 13.253879 7.200805 2.847439 8.534033 4.287500 2.946704 2.207472 5.008235 4.017155 1.104887 15.596689 17.042360 14.603769 12.190073 18.092087 9.789678 7.309537 10.914512 12.455153 10.097200 11.463843 4.928054 4.657933 3.644393 2.157579 3.100519 2.568956 5.176817 4.769592 3.883687 4.891836 4.531431 1.786174 0.000000 6.365348 13.177732 7.695809 3.476526 8.574550 4.612492 4.160346 2.187387 5.127835 5.389707 1.106163 15.442041 16.937931 14.591055 12.249344 17.869637 9.930625 7.510329 10.897847 12.710309 10.475371 11.870815 5.514241 4.669246 4.715570 3.659442 2.491194 2.512942 5.564110 4.567854 5.277348 6.072668 6.069112 1.796960 1.783207 0.000000 9.223698 2.628793 9.221220 12.866899 7.168007 11.411358 13.682990 13.531902 10.697810 13.588708 14.833723 1.106974 2.187157 2.160219 3.972890 2.811909 6.197288 8.530369 4.837863 4.805395 6.776782 6.163329 11.192157 11.161594 13.558537 14.736161 12.876190 13.828272 10.976144 11.103317 13.923146 12.597225 14.323011 14.687191 15.578278 15.342151 0.000000 9.208668 2.630924 9.191827 12.644715 7.154264 11.164079 13.374143 13.276336 10.676662 13.375661 14.670503 1.106945 2.187124 2.159585 3.961746 2.802003 6.180894 8.508944 4.827873 4.786483 6.754252 6.139677 10.882667 10.799788 13.108051 14.433664 12.667863 13.432646 11.058119 11.150304 13.841991 12.392115 14.046117 14.655967 15.374488 15.156802 1.778234 0.000000 11.008797 4.125241 10.522607 14.343840 8.809892 12.872820 14.905613 15.139854 12.424426 14.710711 16.539695 2.183696 1.109285 2.780268 5.167038 2.179870 7.591041 10.082853 6.415988 5.343147 7.728351 6.709226 12.427311 12.625614 14.609294 15.997988 14.638988 15.301349 12.655694 13.026403 15.194642 13.661746 15.264822 16.509964 17.153350 17.124521 3.100909 2.544802 0.000000 11.026891 4.129654 10.557405 14.546398 8.827564 13.093988 15.190802 15.369291 12.448670 14.913753 16.689620 2.183805 1.109158 2.790006 5.184289 2.180705 7.612547 10.108242 6.430030 5.372833 7.759077 6.743965 12.706480 12.941328 15.022078 16.278689 14.823511 15.654245 12.591494 12.991168 15.277792 13.857538 15.529700 16.542957 17.341986 17.292783 2.537340 3.100970 1.776443 0.000000 8.626058 2.122955 7.998209 12.097927 6.398677 10.669653 12.712624 13.001154 10.001824 12.370647 14.290960 2.189371 2.821433 1.110380 2.762863 4.258684 5.120461 7.618964 4.074587 2.863023 5.190208 4.217806 10.250570 10.615975 12.598019 13.800869 12.513186 13.340320 10.075448 10.604383 12.706555 11.309865 12.994491 14.117433 14.904365 14.954811 2.524672 3.093740 3.144889 2.601531 0.000000 8.606570 2.123033 7.962032 11.855129 6.380220 10.398070 12.372461 12.727823 9.975885 12.131119 14.115759 2.188706 2.823320 1.110446 2.744991 4.252650 5.098186 7.592086 4.059770 2.831776 5.159651 4.183457 9.904415 10.226142 12.102538 13.470327 12.292022 12.920518 10.163403 10.650909 12.614515 11.076094 12.682818 14.081247 14.685161 14.758309 3.093679 2.520660 2.593128 3.163764 1.803591 0.000000 11.807852 5.136004 11.821372 15.429601 9.770848 13.965965 16.238573 16.048269 13.289333 16.168313 17.368567 2.831033 2.197982 4.255628 6.482257 1.106132 8.787763 11.138505 7.427224 7.127548 9.291105 8.531594 13.742957 13.657140 16.064267 17.292688 15.367573 16.294977 13.593871 13.668565 16.529628 15.170770 16.877970 17.246179 18.128545 17.834438 2.624101 3.159116 3.106755 2.547309 4.480811 4.818050 0.000000 11.791598 5.132631 11.790007 15.238338 9.755228 13.758294 15.970942 15.828434 13.267142 15.980108 17.224724 2.831369 2.197014 4.248563 6.468137 1.106030 8.769045 11.115634 7.415302 7.103991 9.264673 8.502863 13.484157 13.357597 15.677123 17.027630 15.189873 15.955427 13.654021 13.703153 16.452300 14.990959 16.632974 17.215259 17.947968 17.671639 3.176163 2.613772 2.543511 3.106554 4.817160 4.460978 1.785701 0.000000 12.842759 5.932378 12.615583 16.345360 10.712350 14.868555 17.032326 17.038506 14.306549 16.903031 18.409124 3.531830 2.202054 4.748020 7.181921 1.105171 9.600677 12.050459 8.304887 7.563882 9.907202 8.966982 14.534049 14.568912 16.779696 18.109462 16.433060 17.226712 14.581027 14.786371 17.332558 15.872988 17.526529 18.337942 19.105383 18.920166 3.826322 3.819812 2.526106 2.525685 4.949612 4.946018 1.787168 1.787307 0.000000 4.604283 2.543009 4.947178 8.221736 2.653042 6.771232 9.104038 8.878389 6.087027 9.138688 10.186907 4.753047 6.259111 4.015937 2.160228 7.231831 2.196207 4.035584 1.095895 3.436383 3.462455 3.902451 6.641182 6.534751 9.036929 10.132232 8.254023 9.208608 6.478560 6.527183 9.479496 8.225255 9.956675 10.077361 10.920549 10.725222 4.659377 4.656963 6.599398 6.604683 4.492764 4.486457 7.219716 7.215805 8.263081 0.000000 2.271387 4.788682 3.219769 5.957258 1.022329 4.547981 6.947460 6.609320 3.760975 7.069115 7.871503 7.086174 8.574381 6.224795 3.967245 9.576429 2.098410 2.034833 2.557426 4.787365 3.393054 4.531037 4.579305 4.399870 7.006865 7.933965 5.994678 7.038945 4.240489 4.191296 7.346126 6.256899 7.980369 7.735612 8.614325 8.441906 6.975725 6.972131 8.860282 8.867623 6.575938 6.568552 9.545742 9.539772 10.604577 2.344665 0.000000 7.566625 2.796553 6.416290 10.655778 5.355013 9.276997 11.055782 11.718361 8.790154 10.575522 13.016149 4.124154 4.804249 2.604901 2.196421 6.320562 3.934260 6.338036 3.454927 1.093045 3.452856 2.176909 8.673362 9.342692 10.892187 12.156615 11.404762 12.025578 8.753991 9.575538 10.979366 9.483152 11.079962 12.893555 13.494271 13.783587 4.657513 4.639603 4.672371 4.705308 2.376939 2.344748 6.723484 6.698743 6.951154 4.346129 5.863728 0.000000 4.175036 5.331254 2.252629 6.616002 2.749539 5.401950 6.913614 7.861039 4.970139 6.289420 9.030719 7.635945 8.769269 6.233988 3.931729 10.154100 2.182478 2.766084 3.446388 3.462019 1.090907 2.186349 4.705600 5.802850 6.921951 7.991241 7.746897 8.292834 4.708692 5.928987 6.632185 5.199071 6.851051 8.869859 9.392539 9.920179 7.860595 7.835872 8.760044 8.793654 6.218245 6.185989 10.374981 10.345615 10.970949 4.365380 3.758787 4.355481 0.000000 6.525306 4.655941 4.760109 9.074715 4.651973 7.842024 9.263832 10.315671 7.453201 8.559493 11.519906 6.499784 7.290489 4.972589 3.424301 8.797083 3.424346 5.133507 3.902698 2.167625 2.161992 1.095837 7.085750 8.142021 9.159446 10.343837 10.192464 10.673509 7.201610 8.380993 8.939930 7.454559 8.962494 11.376272 11.853689 12.403850 6.924592 6.898247 7.126545 7.166888 4.746029 4.708864 9.161696 9.128419 9.441361 4.998258 5.501938 2.490635 2.507640 0.000000 C17H28N2O3 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 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:16,10,11,13,7,8,12,22,21,20,6,14,9,19,17,15,18,5,4,3,2,1/E:(2,3)(5,6)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:50OOO1NNCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;;s12;s2s12;s2;s13;s5;s1s3s5;s15s17;s15;s17;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s19;s5;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8823333 0.0612501 0.0585281 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= 17766 NPrTT= 88956 LenC2= 12425 LenP2D= 37989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.20D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 248 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -997.975926130736 -997.954693670923 0.021232459813 -998.282464272910 -0.327770601987 -998.229617502158 0.052846770752 -998.429295461935 -0.199677959777 -998.474714829060 -0.045419367125 -998.475624015613 -0.000909186554 -998.475913070559 -0.000289054946 -998.475934762813 -0.000021692254 -998.475938117368 -0.000003354555 -998.475777395380 0.000160721988 -998.475777679104 -0.000000283724 -998.475777693305 -0.000000014201 -998.475777860268 -0.000000166962 -998.475777879674 -0.000000019407 -998.475777880298 -0.000000000623 -998.475777880353 -0.000000000055 -998.475777880392 -0.000000000040 -998.475777880 18 9.934689602770e+02 -5.685191751436e+03 2.014135815697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510433. IVT= 250954 IEndB= 250954 NGot= 939524096 MDV= 208640492 LenX= 208640492 LenY= 208563875 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741274275. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 4.29D+02 1.00D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.25D+02 2.28D+00. 150 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 5.95D-01 8.50D-02. 150 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 2.18D-04 1.55D-03. 77 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 2.26D-08 1.51D-05. 5 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 2.26D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 7.09D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 684 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.802 -3.004 204.192 -8.776 4.783 137.128 455.445 4.175 387.254 -18.084 12.643 221.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3857S Thu May 4 11:12:06 2017 -18.79717 -18.78670 -18.74926 -14.04428 -13.98410 -10.04753 -9.96307 -9.95650 -9.95187 -9.94477 -9.91849 -9.91641 -9.91430 -9.90552 -9.90214 -9.90014 -9.89990 -9.89704 -9.89224 -9.88630 -9.88098 -9.87436 -1.00621 -0.96289 -0.92550 -0.87077 -0.83181 -0.77020 -0.72754 -0.69803 -0.68314 -0.68238 -0.67421 -0.64698 -0.63636 -0.59602 -0.57717 -0.56027 -0.55647 -0.55085 -0.52517 -0.50894 -0.50360 -0.49445 -0.47329 -0.44278 -0.43824 -0.43312 -0.42938 -0.42357 -0.41472 -0.40720 -0.39347 -0.39250 -0.39172 -0.38469 -0.37958 -0.37512 -0.36665 -0.35835 -0.35358 -0.34808 -0.34096 -0.33345 -0.33021 -0.32373 -0.32260 -0.31842 -0.31163 -0.30560 -0.30470 -0.29862 -0.29674 -0.29347 -0.28768 -0.28497 -0.28333 -0.27625 -0.25747 -0.24779 -0.22809 -0.19931 -0.18763 -0.15725 -0.04092 -0.02712 0.01205 0.04740 0.05095 0.06800 0.08266 0.08438 0.09010 0.09178 0.09560 0.10322 0.10406 0.11140 0.11956 0.12147 0.12587 0.13015 0.13064 0.13844 0.14430 0.14762 0.15087 0.15269 0.15804 0.16196 0.16642 0.16842 0.17407 0.17507 0.17741 0.18120 0.18194 0.18345 0.18786 0.19128 0.19454 0.19716 0.19936 0.20909 0.21303 0.21421 0.22186 0.22573 0.23253 0.23460 0.24091 0.24576 0.25880 0.26444 0.26712 0.26970 0.27485 0.27910 0.28632 0.28805 0.29026 0.29437 0.30090 0.30407 0.30677 0.30772 0.31358 0.31936 0.32486 0.32933 0.33591 0.33986 0.34093 0.34749 0.36562 0.36685 0.37268 0.37668 0.38483 0.39372 0.39499 0.40576 0.40619 0.41074 0.41126 0.41791 0.42582 0.42920 0.43438 0.44108 0.44837 0.45732 0.46498 0.47265 0.47562 0.48150 0.48412 0.49575 0.49897 0.50796 0.51533 0.53568 0.55645 0.57646 0.58954 0.61509 0.62444 0.64284 0.64515 0.65048 0.68949 0.72094 0.73933 0.75844 0.77350 0.78682 0.79624 0.81130 0.83359 0.83544 0.84175 0.84803 0.86032 0.87016 0.89431 0.90127 0.91081 0.92243 0.92475 0.93733 0.95108 0.96359 0.97018 0.97953 0.98208 0.98665 1.00210 1.00691 1.01841 1.02678 1.04797 1.05793 1.06585 1.06779 1.07743 1.07991 1.09253 1.09469 1.09874 1.10391 1.11734 1.12330 1.12948 1.13861 1.14171 1.16610 1.19600 1.20616 1.22514 1.24130 1.25187 1.26499 1.29129 1.33152 1.35479 1.36424 1.39753 1.42456 1.46434 1.48572 1.52097 1.69936 1.74256 1.80700 22.28855 22.39021 22.48789 22.49418 22.52616 22.54787 22.55936 22.56465 22.57224 22.62618 22.63602 22.64708 22.64771 22.64985 22.66543 22.70134 22.78127 31.49605 31.54196 41.52224 41.54275 41.57020 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 45 46 47 48 49 50 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.308974 -0.275589 -0.273932 -0.106986 -0.467169 -0.373225 -0.330897 -0.329682 -0.294514 -0.674886 -0.670993 -0.381728 -0.342701 -0.289090 0.412804 -0.686381 0.515551 0.264312 -0.628220 -0.386576 -0.392711 -0.197849 0.245798 0.211841 0.189779 0.203533 0.207038 0.190158 0.244943 0.221964 0.223310 0.230860 0.203591 0.225899 0.209361 0.207167 0.210457 0.209602 0.193350 0.194296 0.202853 0.202034 0.212432 0.212318 0.217858 0.247679 0.332004 0.248351 0.299066 0.221889 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N C C C C C C C C C C C C C C C C C -0.308974 -0.275589 -0.273932 -0.106986 -0.135165 0.084414 0.062416 0.067513 0.172393 -0.017124 -0.028566 0.038331 0.044946 0.115798 0.412804 -0.043772 0.515551 0.264312 -0.380542 -0.138225 -0.093645 0.024040 0.00000 -5.76088782e-01 -5.43751778e-01 4.39589065e-01 3.34801680e+02 -3.00407867e+00 2.04192395e+02 -8.77639005e+00 4.78287001e+00 1.37128192e+02 -12.6794 -3.5244 -0.0014 0.0011 0.0021 2.3560 7.5147 16.6723 18.0272 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9143 16.4525 17.9642 33.9440 38.7269 49.1926 57.1445 64.2767 76.6146 86.3365 95.0285 110.3427 123.8385 138.7228 143.2296 195.0764 205.3238 213.7868 228.5668 235.0932 240.2042 248.5690 267.6371 282.9973 295.4142 303.2525 343.9087 385.8506 400.9020 413.7153 451.9225 454.2393 488.1300 500.6233 587.5088 599.8948 623.0070 650.8230 670.2202 689.0617 702.0982 742.6400 742.7103 763.3542 780.0655 786.7661 797.4241 807.2847 815.2701 868.5731 880.1780 885.0904 896.2351 909.4773 917.4923 940.3772 973.5318 977.9460 984.7399 988.7967 1023.6779 1042.5855 1058.6709 1069.2234 1076.4859 1082.9527 1084.5279 1086.0413 1101.0107 1123.6124 1125.6972 1145.1025 1154.7933 1169.5422 1187.7963 1194.2895 1209.5400 1212.2882 1250.2781 1271.3789 1276.7091 1278.8875 1283.8198 1286.5223 1288.3895 1295.5560 1314.4442 1328.7951 1346.4964 1361.8738 1368.7275 1375.6301 1381.3479 1387.5389 1390.3130 1391.4151 1395.3748 1421.8878 1448.1289 1462.7681 1465.2896 1469.2348 1470.2963 1473.0848 1477.4030 1479.5886 1481.1116 1485.8967 1486.7600 1491.5831 1491.8458 1492.7384 1526.8609 1595.5374 1626.0366 1663.5272 2852.1442 2862.7154 2923.3193 2945.2221 2967.2919 2976.4311 2981.7996 2983.0888 2994.5899 3002.0961 3011.2847 3016.7131 3034.8375 3040.0301 3056.7767 3059.1435 3075.0896 3075.1326 3076.6489 3076.7471 3089.8995 3090.8060 3119.1207 3137.4673 3141.1454 3171.4226 3198.4340 3543.5132 3.6137 3.6820 3.7004 4.9290 3.2446 2.0380 3.3900 2.8001 6.0070 3.9374 2.1186 3.1562 3.7253 2.0194 1.8489 2.6958 3.4418 1.4699 1.1797 4.3888 1.9422 2.8786 2.7858 3.2919 2.5598 2.7279 5.3162 2.8784 3.1044 4.3511 2.6600 2.9547 4.6118 3.1764 6.1705 2.9720 5.8641 1.6414 5.0432 2.0297 4.7992 1.1252 2.7295 4.6430 1.3735 1.2071 1.1625 1.2453 1.1366 1.7076 4.4718 1.3993 4.3906 2.1632 1.9602 1.1521 6.6080 1.2986 4.5644 2.6806 3.3793 3.3264 3.2184 1.7589 2.2144 2.7711 2.1089 1.9233 1.6597 2.5968 1.7123 1.4423 2.5417 1.7935 1.6882 1.3556 2.2852 1.3735 1.4034 1.5554 1.7112 1.1730 1.1376 1.0722 1.2305 1.2042 1.6375 1.2809 1.4695 1.3447 1.3345 1.6415 1.3666 1.2474 1.2418 1.3114 3.3510 2.6922 1.0942 1.0501 1.0529 1.0801 1.0607 1.0785 1.0421 1.0656 1.2480 1.7360 1.0887 1.1590 1.0710 1.0746 2.2283 5.2813 6.5695 8.3213 1.0715 1.0715 1.0696 1.0550 1.0589 1.0363 1.0357 1.0357 1.0592 1.1055 1.1014 1.0878 1.0875 1.0579 1.0913 1.1043 1.1014 1.0989 1.0982 1.0994 1.1005 1.1004 1.1097 1.0884 1.0917 1.0940 1.0950 1.0760 0.0001 0.0006 0.0007 0.0033 0.0029 0.0029 0.0065 0.0068 0.0208 0.0173 0.0113 0.0226 0.0337 0.0229 0.0223 0.0604 0.0855 0.0396 0.0363 0.1429 0.0660 0.1048 0.1176 0.1553 0.1316 0.1478 0.3705 0.2525 0.2940 0.4388 0.3201 0.3592 0.6474 0.4690 1.2549 0.6302 1.3410 0.4096 1.3347 0.5678 1.3938 0.3656 0.8871 1.5940 0.4924 0.4402 0.4355 0.4782 0.4451 0.7590 2.0411 0.6458 2.0779 1.0542 0.9722 0.6003 3.6900 0.7317 2.6078 1.5442 2.0865 2.1303 2.1252 1.1847 1.5119 1.9148 1.4614 1.3366 1.1854 1.9316 1.2784 1.1143 1.9970 1.4454 1.4033 1.1392 1.9697 1.1893 1.2925 1.4813 1.6434 1.1303 1.1048 1.0456 1.2034 1.1909 1.6670 1.3325 1.5697 1.4695 1.4730 1.8302 1.5364 1.4150 1.4142 1.4959 3.8442 3.2069 1.3519 1.3238 1.3319 1.3738 1.3510 1.3789 1.3402 1.3744 1.6130 2.2583 1.4179 1.5193 1.4045 1.4108 3.0607 7.9214 10.2339 13.5675 5.1357 5.1735 5.3853 5.3918 5.4930 5.4089 5.4255 5.4305 5.5965 5.8704 5.8845 5.8328 5.9011 5.7604 6.0078 6.0890 6.1366 6.1225 6.1249 6.1320 6.1903 6.1936 6.3607 6.3126 6.3465 6.4833 6.6001 7.9601 0.0864 0.0720 0.1630 0.1471 0.5313 0.2704 0.6777 0.5098 3.9164 0.2726 0.2246 2.4096 2.1328 3.5244 1.9208 0.5999 0.0233 1.3683 0.0356 0.3567 0.1239 0.6341 6.3116 14.3632 4.9278 10.0728 1.7476 9.7493 1.0620 7.0683 5.3145 7.4666 1.3154 9.0255 11.7034 11.1720 0.1760 26.5280 13.0929 27.6527 56.4282 7.9636 8.6914 4.8358 38.8553 3.6060 3.9367 10.4380 3.4596 57.8359 11.3418 10.2150 3.9186 44.4860 2.0762 0.8314 261.7992 3.2688 78.7265 83.3732 90.5736 19.5780 42.5313 68.8117 8.8264 23.1869 6.6901 5.9614 16.1986 7.1488 9.6177 1.8937 111.2282 502.2055 11.1524 73.5620 25.3977 0.0166 29.1010 46.9285 100.0399 0.5809 3.0667 0.0833 17.3013 10.1912 14.3377 6.9915 0.0240 2.0915 2.0105 10.4947 29.2670 42.2364 22.6173 15.5487 142.9102 146.8528 23.3706 7.1676 1.3355 3.1458 3.1205 1.6912 13.0738 1.1535 85.0218 112.2674 8.1273 42.0373 17.5947 11.5498 307.8591 74.6668 391.0806 217.4611 51.1569 162.4754 66.7380 32.2070 36.0494 36.1587 28.6485 32.8284 37.4220 27.7596 3.7402 20.1184 23.9526 34.2378 11.4183 19.6739 102.0891 28.3297 84.1399 49.6894 34.5786 50.3426 17.2686 17.8938 3.3898 11.7305 6.6116 29.3603 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.04 -0.04 0.01 0.00 -0.01 -0.01 0.03 -0.05 -0.01 -0.01 0.03 0.00 0.03 -0.05 -0.01 0.00 0.00 -0.01 -0.08 0.15 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