Gaussian 09 GINC-KIMIK2032 CBGUSER 000206666 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 242.20999999999987 0 1 AuxInfo=1/0/N:20,17,7,18,19,15,16,5,6,13,14,11,12,3,4,8,10,9,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3/rA:43NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s8;s9;s9;s10;s10;s11;s12;s15s16;s13;s14;s18s19;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4965.inp" -scrdir="/scratch/" chk=000206666.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206666 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 2 3 4 8 9 21 5 22 23 6 24 25 7 26 27 7 28 29 30 31 10 32 33 11 12 13 14 15 34 16 35 18 36 19 37 17 38 17 39 40 20 41 20 42 43 1.5119 1.5039 1.5041 1.553 1.5211 1.1239 1.538 1.1123 1.1108 1.537 1.1112 1.1152 1.5332 1.1087 1.1048 1.5335 1.1046 1.1087 1.1061 1.1054 1.5026 1.1128 1.1096 1.402 1.404 1.4038 1.4035 1.3985 1.0886 1.3961 1.0915 1.3967 1.0898 1.3976 1.0874 1.3976 1.0884 1.3995 1.0884 1.0876 1.3989 1.0887 1.3982 1.0885 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 8 8 9 1 1 1 5 5 22 1 1 1 6 6 24 3 3 3 7 7 26 4 4 4 7 7 28 5 5 5 6 6 30 2 2 2 10 10 32 2 2 11 8 8 13 9 9 15 9 9 16 10 10 18 10 10 19 11 11 17 12 12 17 15 15 16 13 13 20 14 14 20 18 18 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 4 8 9 21 9 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 10 32 33 32 33 33 11 12 12 13 14 14 15 34 34 16 35 35 18 36 36 19 37 37 17 38 38 17 39 39 16 40 40 20 41 41 20 42 42 19 43 43 111.1617 110.7586 109.571 109.4186 110.2985 110.838 108.6208 108.2752 109.3352 109.7781 108.5204 112.5038 108.9534 110.0752 106.9026 109.7916 112.5974 108.0094 109.9906 109.3744 106.9798 111.305 109.1951 109.5593 109.5807 110.5844 106.4897 110.9354 109.7102 109.315 110.6296 109.5867 106.5584 109.6953 110.2161 110.2344 110.226 110.2405 106.1791 111.1721 110.0292 109.7276 110.515 111.019 104.1598 119.5455 120.8775 119.5577 120.3235 120.1891 119.4875 120.0862 120.2501 119.6608 120.1647 119.3501 120.4797 120.1495 119.801 120.0464 120.1335 120.0948 119.7717 120.2215 119.7695 120.0089 120.1639 119.8877 119.9484 119.8058 120.1297 120.0645 120.2375 119.8108 119.9516 120.2358 119.8234 119.9408 119.7554 120.1083 120.1364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 9 9 9 21 21 21 1 1 8 8 21 21 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 32 32 33 33 2 2 12 12 2 2 11 11 8 8 14 14 8 8 13 13 9 9 34 34 9 9 35 35 10 10 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 41 41 14 14 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 8 9 21 8 9 21 5 22 23 5 22 23 6 24 25 6 24 25 10 32 33 10 32 33 10 32 33 11 12 11 12 11 12 7 26 27 7 26 27 7 26 27 7 28 29 7 28 29 7 28 29 6 30 31 6 30 31 6 30 31 5 30 31 5 30 31 5 30 31 13 14 13 14 13 14 15 34 15 34 16 35 16 35 18 36 18 36 19 37 19 37 17 38 17 38 17 39 17 39 20 41 20 41 20 42 20 42 16 40 16 40 15 40 15 40 19 43 19 43 18 43 18 43 -173.8331 -54.4024 66.83 64.1032 -176.4661 -55.2337 176.1726 57.1947 -60.8839 -61.0767 179.9454 61.8668 -175.4286 61.6617 -56.2379 61.5817 -61.328 -179.2276 -162.2665 -39.5006 74.5369 77.2737 -159.9603 -45.9228 -41.3603 81.4056 -164.5569 132.4893 -49.1187 -107.5973 70.7947 10.3663 -171.2417 58.0279 -63.0808 -179.3536 176.7391 55.6303 -60.6425 -66.3372 172.5541 56.2813 -58.7818 178.6867 62.177 65.6531 -56.8784 -173.3881 -177.1315 60.337 -56.1726 -54.5008 67.0417 -176.0732 66.382 -172.0755 -55.1904 -176.5273 -54.9848 61.9004 54.7698 -66.7668 176.3385 176.7663 55.2297 -61.665 -66.0286 172.4348 55.5401 -86.4623 93.5149 151.052 -28.9708 35.9908 -144.032 178.4071 -0.9791 -0.0063 -179.3925 -178.5023 2.3548 -0.1105 -179.2534 -179.7305 0.9005 0.2922 -179.0769 179.7128 -0.2025 -0.3098 179.7749 0.0738 -179.8527 179.4637 -0.4628 0.1602 -179.8429 179.2933 -0.7098 -0.0723 179.9707 179.2952 -0.6618 0.1078 -179.8474 -179.9767 0.0681 -0.0247 179.9758 179.9016 -0.0979 -0.0923 179.9072 179.9108 -0.0897 -0.1317 179.8742 179.8252 -0.1689 0.1139 -179.8919 -179.9309 0.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 69867 LenC2= 12522 LenP2D= 40158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.06D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00213 0.00399 0.00489 0.00534 0.00647 0.00836 0.01519 0.01554 0.01813 0.02055 0.02074 0.02083 0.02085 0.02088 0.02100 0.02103 0.02106 0.02110 0.02112 0.02114 0.02115 0.02118 0.02120 0.02122 0.02133 0.02207 0.02953 0.03939 0.04212 0.04223 0.04447 0.04539 0.04895 0.04965 0.05192 0.05468 0.05616 0.05807 0.06022 0.06373 0.06752 0.07769 0.07972 0.08086 0.08550 0.09002 0.09122 0.09182 0.09549 0.11949 0.12190 0.12951 0.14918 0.15780 0.15983 0.15987 0.15998 0.15999 0.16000 0.16000 0.16004 0.16005 0.16021 0.16203 0.17514 0.20625 0.21758 0.21987 0.21999 0.22014 0.22080 0.22820 0.23459 0.23634 0.24790 0.25029 0.27278 0.27722 0.28281 0.28571 0.29025 0.30189 0.30640 0.31051 0.31160 0.31538 0.32016 0.32290 0.32435 0.32502 0.32646 0.32720 0.32740 0.32968 0.33076 0.33145 0.33174 0.33568 0.34577 0.34754 0.34934 0.34967 0.34992 0.34994 0.35026 0.35066 0.35103 0.35138 0.35272 0.41587 0.41615 0.41636 0.41652 0.44992 0.45096 0.45193 0.45472 0.45860 0.45907 0.46078 0.46532 0.48021 RFO step: Lambda=-2.08233821D-08. 1 2 0.00134553 0.00000093 0.00000054 0.00000006 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.83480 2.82167 2.81353 2.96256 2.89619 2.12131 2.91140 2.08437 2.12239 2.91752 2.12368 2.08322 2.91669 2.09268 2.09213 2.91640 2.09256 2.09316 2.09737 2.09089 2.87594 2.08739 2.08996 2.67350 2.68072 2.67930 2.68264 2.67256 2.07307 2.66768 2.07149 2.67051 2.07190 2.67020 2.07468 2.67103 2.07120 2.67575 2.07197 2.07130 2.67244 2.07118 2.67301 2.07160 2.07113 1.92573 1.99757 1.92316 1.95270 1.91966 1.92453 1.91198 1.86537 1.88782 1.95311 1.89178 1.92584 1.91823 1.90331 1.86974 1.94581 1.93532 1.90905 1.90493 1.89072 1.87616 1.93234 1.89959 1.90439 1.91360 1.93526 1.87751 1.94575 1.90085 1.89421 1.93544 1.90869 1.87718 1.90756 1.90876 1.93589 1.91113 1.93132 1.86869 1.97330 1.90212 1.88309 1.88788 1.93674 1.87828 2.11213 2.09591 2.07426 2.12016 2.09666 2.06635 2.10709 2.08458 2.09149 2.10518 2.06955 2.10807 2.10961 2.08102 2.09251 2.11168 2.08304 2.08841 2.09644 2.09137 2.09538 2.09783 2.09245 2.09290 2.08557 2.09852 2.09909 2.09798 2.09078 2.09442 2.09518 2.09378 2.09420 2.08556 2.09907 2.09855 3.07674 -1.07731 1.00321 0.89595 3.02509 -1.17758 3.03695 0.91881 -1.12355 -1.02362 3.14143 1.09907 -3.09156 1.06525 -1.00090 1.00949 -1.11689 3.10015 -3.11334 -1.01337 1.02129 1.03631 3.13628 -1.11224 -1.00510 1.09488 3.12954 2.35733 -0.83002 -1.77271 1.32312 0.25451 -2.93284 1.00286 -1.10163 3.13742 3.10567 1.00117 -1.04296 -1.13274 3.04595 1.00181 -0.98891 -3.13006 1.11435 1.15496 -0.98619 -3.02497 -3.09037 1.05166 -0.98711 -0.94410 1.14790 -3.07816 1.15204 -3.03915 -0.98201 -3.06052 -0.96853 1.08861 0.94234 -1.14820 3.07914 3.06354 0.97300 -1.08285 -1.15240 3.04025 0.98440 -1.70902 1.42582 2.46609 -0.68226 0.40953 -2.73882 3.09494 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0.00005 0.00007 0.00010 0.00006 0.00011 0.00014 0.00010 0.00007 0.00010 0.00006 0.00007 0.00006 0.00005 0.00016 0.00015 0.00014 0.00014 0.00013 0.00012 0.00004 0.00008 0.00010 0.00000 0.00004 0.00005 0.00003 0.00007 0.00009 -0.00008 -0.00012 -0.00011 -0.00008 -0.00012 -0.00012 -0.00007 -0.00011 -0.00011 0.00251 0.00251 0.00259 0.00259 0.00240 0.00240 -0.00006 -0.00008 0.00023 0.00020 0.00006 0.00017 -0.00022 -0.00011 -0.00001 -0.00012 -0.00002 -0.00012 -0.00001 -0.00007 -0.00001 -0.00007 -0.00008 -0.00011 -0.00005 -0.00009 0.00007 0.00007 -0.00004 -0.00004 0.00003 -0.00002 0.00014 0.00008 0.00001 -0.00001 0.00007 0.00005 -0.00008 0.00002 -0.00005 0.00005 0.00008 -0.00001 0.00008 -0.00001 -0.00002 0.00000 0.00003 0.00005 0.00000 -0.00002 0.00003 0.00001 2.83482 2.82160 2.81348 2.96259 2.89615 2.12130 2.91141 2.08439 2.12238 2.91756 2.12370 2.08322 2.91672 2.09267 2.09212 2.91640 2.09256 2.09315 2.09735 2.09090 2.87592 2.08737 2.08996 2.67349 2.68072 2.67932 2.68263 2.67256 2.07307 2.66768 2.07147 2.67048 2.07189 2.67021 2.07468 2.67101 2.07119 2.67576 2.07196 2.07130 2.67245 2.07118 2.67299 2.07159 2.07113 1.92569 1.99789 1.92316 1.95272 1.91959 1.92459 1.91214 1.86519 1.88783 1.95312 1.89180 1.92587 1.91823 1.90325 1.86974 1.94578 1.93539 1.90906 1.90496 1.89064 1.87616 1.93230 1.89957 1.90442 1.91361 1.93526 1.87753 1.94581 1.90081 1.89420 1.93543 1.90865 1.87721 1.90756 1.90879 1.93588 1.91115 1.93129 1.86869 1.97338 1.90203 1.88295 1.88785 1.93678 1.87844 2.11217 2.09589 2.07423 2.12019 2.09661 2.06637 2.10711 2.08455 2.09149 2.10519 2.06955 2.10806 2.10959 2.08098 2.09256 2.11168 2.08301 2.08844 2.09643 2.09138 2.09537 2.09784 2.09244 2.09290 2.08556 2.09852 2.09910 2.09799 2.09078 2.09442 2.09517 2.09377 2.09422 2.08557 2.09905 2.09855 3.07575 -1.07814 1.00238 0.89476 3.02406 -1.17861 3.03645 0.91829 -1.12409 -1.02374 3.14128 1.09890 -3.09137 1.06536 -1.00083 1.00949 -1.11696 3.10003 -3.11397 -1.01404 1.02068 1.03565 3.13557 -1.11289 -1.00575 1.09418 3.12890 2.35770 -0.82993 -1.77225 1.32330 0.25485 -2.93279 1.00294 -1.10153 3.13749 3.10578 1.00131 -1.04286 -1.13267 3.04604 1.00188 -0.98883 -3.13000 1.11440 1.15513 -0.98604 -3.02483 -3.09023 1.05179 -0.98700 -0.94405 1.14798 -3.07806 1.15204 -3.03911 -0.98197 -3.06049 -0.96845 1.08869 0.94226 -1.14831 3.07902 3.06346 0.97288 -1.08297 -1.15247 3.04014 0.98429 -1.70651 1.42833 2.46868 -0.67967 0.41193 -2.73642 3.09488 -0.03844 -0.00123 -3.13455 -3.09680 0.07468 -0.00026 -3.11197 3.13568 0.00486 0.00073 -3.13010 -3.13241 0.02088 0.00264 -3.12727 0.00072 -3.14009 3.13400 -0.00680 0.00225 -3.13498 3.11330 -0.02393 -0.00319 3.14104 3.12756 -0.01139 -0.00354 -3.13739 3.12632 -0.00753 0.00127 3.13900 -3.14110 -0.00337 -0.00275 -3.14048 3.13448 -0.00324 0.00228 3.14000 3.14123 -0.00424 0.00104 -3.13667 3.13489 -0.00282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.005885 0.001345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.652878e-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 R45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 2 3 4 8 9 21 5 22 23 6 24 25 7 26 27 7 28 29 30 31 10 32 33 11 12 13 14 15 34 16 35 18 36 19 37 17 38 17 39 40 20 41 20 42 43 1.5001 1.4932 1.4889 1.5677 1.5326 1.1226 1.5406 1.103 1.1231 1.5439 1.1238 1.1024 1.5434 1.1074 1.1071 1.5433 1.1073 1.1077 1.1099 1.1065 1.5219 1.1046 1.106 1.4148 1.4186 1.4178 1.4196 1.4143 1.097 1.4117 1.0962 1.4132 1.0964 1.413 1.0979 1.4134 1.096 1.4159 1.0964 1.0961 1.4142 1.096 1.4145 1.0962 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 2 2 3 1 1 1 8 8 9 1 1 1 5 5 22 1 1 1 6 6 24 3 3 3 7 7 26 4 4 4 7 7 28 5 5 5 6 6 30 2 2 2 10 10 32 2 2 11 8 8 13 9 9 15 9 9 16 10 10 18 10 10 19 11 11 17 12 12 17 15 15 16 13 13 20 14 14 20 18 18 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 4 8 9 21 9 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 10 32 33 32 33 33 11 12 12 13 14 14 15 34 34 16 35 35 18 36 36 19 37 37 17 38 38 17 39 39 16 40 40 20 41 41 20 42 42 19 43 43 110.3361 114.4526 110.189 111.8816 109.9884 110.2672 109.5484 106.8776 108.1643 111.9051 108.3908 110.3426 109.9063 109.0514 107.1283 111.4869 110.8859 109.3805 109.1443 108.3305 107.4959 110.715 108.8384 109.1133 109.6411 110.8823 107.5733 111.4831 108.9106 108.5305 110.8924 109.36 107.5544 109.2951 109.3641 110.9182 109.4999 110.6564 107.068 113.0619 108.9833 107.8933 108.1674 110.9673 107.6178 121.0164 120.0867 118.8461 121.476 120.1296 118.3934 120.7271 119.4376 119.8336 120.6179 118.5763 120.7834 120.8716 119.2336 119.8919 120.9903 119.3492 119.6572 120.1172 119.8265 120.0563 120.1969 119.8883 119.9142 119.4946 120.2363 120.2688 120.2055 119.7927 120.0015 120.0452 119.9645 119.9888 119.4936 120.268 120.2381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 9 9 9 21 21 21 1 1 8 8 21 21 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 32 32 33 33 2 2 12 12 2 2 11 11 8 8 14 14 8 8 13 13 9 9 34 34 9 9 35 35 10 10 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 41 41 14 14 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 8 9 21 8 9 21 5 22 23 5 22 23 6 24 25 6 24 25 10 32 33 10 32 33 10 32 33 11 12 11 12 11 12 7 26 27 7 26 27 7 26 27 7 28 29 7 28 29 7 28 29 6 30 31 6 30 31 6 30 31 5 30 31 5 30 31 5 30 31 13 14 13 14 13 14 15 34 15 34 16 35 16 35 18 36 18 36 19 37 19 37 17 38 17 38 17 39 17 39 20 41 20 41 20 42 20 42 16 40 16 40 15 40 15 40 19 43 19 43 18 43 18 176.2841 -61.7253 57.4796 51.3342 173.3249 -67.4702 174.0042 52.6438 -64.3746 -58.649 179.9907 62.9722 -177.1332 61.0343 -57.3471 57.8393 -63.9932 177.6254 -178.3814 -58.0616 58.5158 59.3761 179.6958 -63.7267 -57.5878 62.732 179.3094 135.0648 -47.5568 -101.5689 75.8094 14.5822 -168.0394 57.4598 -63.1189 179.7609 177.9415 57.3629 -59.7573 -64.9014 174.5199 57.3997 -56.6602 -179.3394 63.8475 66.1746 -56.5047 -173.3178 -177.065 60.2558 -56.5573 -54.0928 65.7696 -176.3653 66.0072 -174.1303 -56.2653 -175.3549 -55.4925 62.3726 53.9922 -65.7868 176.4215 175.5279 55.749 -62.0428 -66.0275 174.1936 56.4019 -97.9194 81.6935 141.2964 -39.0908 23.4641 -156.923 177.3271 -2.1975 -0.0832 -179.6078 -177.4371 4.2688 -0.0021 -178.2962 179.6619 0.2851 0.0425 -179.3343 -179.4733 1.2 0.1514 -179.1754 0.0456 -179.9076 179.5683 -0.3849 0.1252 -179.625 178.3814 -1.3687 -0.1846 179.9697 179.1882 -0.6575 -0.2037 -179.7588 179.121 -0.4341 0.0776 179.8506 -179.9693 -0.1963 -0.1623 -179.9353 179.5878 -0.1851 0.1322 179.909 179.9776 -0.2456 0.0596 -179.7172 179.6146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.20999999999987 AuxInfo=1/0/N:20,17,7,18,19,15,16,5,6,13,14,11,12,3,4,8,10,9,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3/rA:43NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s8;s9;s9;s10;s10;s11;s12;s15s16;s13;s14;s18s19;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.511906 0.000000 1.503889 2.487807 0.000000 1.504062 2.481937 2.457494 0.000000 2.488489 3.841918 1.538031 2.917299 0.000000 2.488029 3.836949 2.922522 1.537050 2.507397 0.000000 2.946719 4.370683 2.535734 2.529500 1.533235 1.533452 0.000000 2.501750 1.552958 3.847999 2.980616 4.982741 4.330832 5.276574 0.000000 2.488999 1.521072 2.888274 3.825841 4.285838 4.976709 5.231364 2.496763 0.000000 3.814892 2.520887 4.998284 4.189205 6.284310 5.646347 6.566858 1.502557 3.132782 0.000000 3.650445 2.526374 3.732123 4.869224 5.212929 6.094310 6.195880 3.474728 1.402030 3.572582 0.000000 2.979491 2.544941 3.319709 4.429503 4.390737 5.291987 5.512756 3.153532 1.403969 3.997254 2.424634 0.000000 4.726381 3.321718 5.756772 5.386739 7.116493 6.811168 7.621287 2.521533 3.291858 1.403780 3.409707 3.963790 0.000000 4.543153 3.384202 5.698031 4.505467 6.943197 5.982073 6.971890 2.519624 4.269830 1.403531 4.540732 5.291131 2.424900 0.000000 4.802371 3.815366 4.704728 6.135770 6.067489 7.253637 7.232892 4.642435 2.426359 4.670263 1.398471 2.795688 4.154609 5.716446 0.000000 4.313435 3.826426 4.382969 5.791569 5.376314 6.592836 6.655484 4.407110 2.426963 5.002084 2.797152 1.396122 4.620438 6.327614 2.419966 0.000000 5.072735 4.325534 4.980032 6.526863 6.140952 7.471286 7.436819 5.025454 2.804800 5.288044 2.424178 2.423047 4.705282 6.512445 1.397613 1.399465 0.000000 6.006817 4.553639 6.974908 6.564148 8.385858 8.037683 8.849741 3.804728 4.496512 2.427157 4.281923 5.232246 1.396749 2.796215 4.856485 5.711818 5.544667 0.000000 5.864883 4.600075 6.927458 5.865137 8.240505 7.350776 8.299226 3.804118 5.253941 2.427498 5.226142 6.296091 2.796184 1.397618 6.242856 7.161031 7.139767 2.419320 0.000000 6.493314 5.083332 7.492252 6.770123 8.889556 8.275943 9.153613 4.308826 5.351728 2.806275 5.119768 6.275470 2.423986 2.424082 5.871367 6.901357 6.722712 1.398889 1.398155 0.000000 2.181259 1.123887 2.817107 2.715424 4.236814 4.170028 4.605225 2.183900 2.169978 2.617344 2.597586 3.454570 3.502061 3.075364 3.993389 4.594756 4.811405 4.498571 4.176538 4.781931 0.000000 2.135750 2.695054 1.112252 3.418223 2.171152 3.921005 3.490166 4.091942 2.458074 5.158888 3.194304 2.647696 5.659086 6.046521 3.912114 3.478727 4.034190 6.874756 7.197129 7.563503 3.155203 0.000000 2.185049 2.785305 1.110833 2.758426 2.184579 3.363350 2.839945 4.244441 3.271628 5.164861 3.763080 4.029871 5.961100 5.659526 4.805346 5.014203 5.348237 7.045512 6.793688 7.416798 2.654606 1.785918 0.000000 2.186635 2.785658 2.755667 1.111198 3.349268 2.182905 2.825610 3.437697 4.169632 4.348455 4.952923 5.035022 5.592821 4.389909 6.286358 6.348954 6.887648 6.624938 5.649617 6.653119 2.546967 3.769165 2.590848 0.000000 2.131429 2.672788 3.416543 1.115183 3.922128 2.177939 3.492045 2.534146 4.103202 3.692401 5.195000 4.669700 4.973200 3.922314 6.479254 6.065280 6.849780 6.118848 5.302971 6.259705 2.983194 4.247505 3.767461 1.789459 0.000000 2.751805 4.126575 2.171659 3.345342 1.108716 2.798450 2.172433 5.075095 4.412626 6.478234 5.493686 4.172153 7.224422 7.284798 6.225438 5.097182 6.057348 8.561857 8.613590 9.185705 4.764226 2.466621 3.093127 4.045019 4.163527 0.000000 3.445833 4.651176 2.173454 3.916618 1.104814 3.475809 2.182329 5.925356 4.890494 7.152141 5.619733 4.979924 7.908668 7.805368 6.329652 5.767497 6.397993 9.138885 9.050714 9.658151 4.930307 2.503137 2.491364 4.166023 4.967346 1.773481 0.000000 3.446395 4.645809 3.924606 2.174369 3.476025 1.104597 2.182929 4.963210 5.914988 6.166574 6.987384 6.315018 7.431306 6.284368 8.208896 7.643430 8.498945 8.583318 7.615143 8.667432 4.833560 4.969005 4.186122 2.495351 2.510298 3.813493 4.331837 0.000000 2.745575 4.115917 3.342038 2.172365 2.795554 1.108735 2.172714 4.396887 5.111497 5.823617 6.369380 5.148304 6.902823 6.322081 7.433491 6.418024 7.457476 8.198266 7.717589 8.557653 4.696848 4.151507 4.050020 3.093713 2.479077 2.629805 3.812308 1.774117 0.000000 3.412289 4.643373 2.844724 2.835351 2.178631 2.178947 1.106124 5.653783 5.567524 6.788887 6.344350 6.072669 7.886080 7.024186 7.433537 7.200727 7.816174 9.019471 8.279098 9.197969 4.609457 3.852656 2.701465 2.681411 3.848611 3.089819 2.494619 2.497073 3.090436 0.000000 3.930849 5.402298 3.495250 3.490669 2.178302 2.178570 1.105376 6.228988 6.199974 7.571174 7.202603 6.327487 8.622334 7.987194 8.171982 7.410968 8.267215 9.878676 9.331620 10.199868 5.698103 4.326076 3.852986 3.840006 4.331694 2.482102 2.538356 2.537676 2.484689 1.768260 0.000000 2.600660 2.198604 4.071122 2.501746 4.971225 3.763815 4.946376 1.112828 3.443527 2.160564 4.474512 4.028952 3.395816 2.664008 5.697046 5.353964 6.067347 4.552513 4.038094 4.811380 2.669602 4.563209 4.462704 3.012536 1.711738 5.076996 5.995366 4.211227 3.829574 5.328771 5.837781 0.000000 2.869798 2.192328 4.192146 3.565589 5.190766 4.683348 5.628610 1.109633 2.626329 2.164486 3.758792 2.759639 2.705285 3.372191 4.692312 3.939145 4.768909 4.067969 4.538429 4.818757 3.094665 4.257071 4.809953 4.249992 3.105251 5.045709 6.146951 5.397591 4.488453 6.181684 6.482699 1.753230 0.000000 3.946778 2.727589 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4.330846 2.509601 2.567112 2.561208 2.502042 1.782398 0.000000 2.769693 2.191919 4.133057 2.595566 5.184284 4.027496 5.131466 1.104599 3.485235 2.141161 4.411137 4.217434 3.367316 2.694299 5.680825 5.529436 6.155936 4.544388 4.071241 4.830190 2.508502 4.638996 4.314767 2.791675 1.966735 5.437581 6.141756 4.393847 4.295556 5.322911 6.097776 0.000000 2.756676 2.178606 4.156391 3.235351 5.151006 4.422305 5.462845 1.105959 2.775949 2.178037 3.927397 2.959686 2.702276 3.438754 4.914390 4.178439 5.021591 4.099897 4.621162 4.888608 3.083950 4.342742 4.722009 3.893973 2.695297 5.063236 6.132968 5.055344 4.285500 5.950815 6.338651 1.784035 0.000000 3.990536 2.767237 4.061091 5.091112 5.575719 6.386449 6.477773 3.648418 2.174980 3.394821 1.097021 3.433893 3.805617 3.609940 2.178817 3.917229 3.442700 4.355593 4.183015 4.528620 2.372769 3.600300 3.916085 5.015581 5.443250 5.966889 5.923540 7.203551 6.764478 6.473542 7.523179 4.407530 4.349680 0.000000 2.682434 2.736768 3.338067 3.919197 4.061465 4.569418 5.011382 3.216350 2.168317 4.159672 3.426402 1.096183 4.250769 5.429423 3.917751 2.185956 3.449240 5.548172 6.497415 6.551957 3.795266 2.983514 4.297740 4.783554 4.027983 3.589984 4.838656 5.567534 4.180435 5.741682 5.720196 4.053080 2.667273 4.330584 0.000000 4.735070 3.618284 5.827500 5.555392 7.032665 6.807808 7.659814 2.769017 3.243336 2.175009 3.684316 3.300691 1.096402 3.431107 4.128280 3.789244 4.178541 2.177955 3.917927 3.443125 4.264485 5.596676 6.316081 6.048910 5.127966 6.890459 7.856349 7.506963 6.652654 8.102269 8.567971 3.691852 2.481478 4.186856 3.599300 0.000000 4.481810 3.347508 5.401044 4.489790 6.738688 6.008928 6.792720 2.745331 4.297871 2.179070 4.447666 5.481555 3.432967 1.097875 5.700457 6.539157 6.637146 3.916022 2.176492 3.441636 2.814977 5.732645 5.122890 4.096543 4.211335 7.240320 7.466985 6.300560 6.536979 6.637955 7.860451 2.518870 3.768434 3.888870 5.775682 4.339239 0.000000 5.786837 4.742437 5.664913 7.131688 6.982788 8.253251 8.200970 5.521849 3.448240 5.115685 2.177922 3.917917 4.833716 5.573738 1.096030 3.439512 2.179663 5.053240 5.764248 5.521202 4.721360 4.804472 5.769236 7.269667 7.477988 7.110545 7.156597 9.204617 8.414810 8.360181 9.129783 6.491398 5.864592 2.505154 5.013720 4.869166 6.137523 0.000000 4.986960 4.732969 5.189059 6.359457 5.863462 6.955481 7.117101 5.246873 3.449676 5.649789 3.916642 2.176600 5.180913 6.894646 3.438526 1.096437 2.180724 6.099781 7.611754 7.267447 5.585720 4.379824 6.055074 7.125528 6.526950 5.291532 6.309505 8.001455 6.529701 7.826861 7.728969 6.258854 4.747265 5.013654 2.519181 4.357193 7.482612 4.347324 0.000000 6.171166 5.474163 6.118497 7.634125 7.109778 8.490381 8.472363 6.140107 3.942442 6.037406 3.444707 3.445157 5.439743 6.958449 2.181637 2.184239 1.096084 5.889227 7.316541 6.832722 5.932532 5.127907 6.640273 8.113706 7.909461 6.847165 7.329703 9.538912 8.331026 8.931261 9.225632 7.220722 6.024001 4.349128 4.357781 4.946506 7.630954 2.514349 2.515238 0.000000 6.913055 5.563680 7.876583 7.684087 9.232596 9.069461 9.878901 4.740229 5.104168 3.451268 4.887700 5.414316 2.176573 3.914226 5.004191 5.521630 5.325104 1.096023 3.438349 2.179742 5.829516 7.564965 8.147484 7.945712 7.252761 9.208228 9.963071 9.701821 9.039849 10.171565 10.855646 5.487900 4.795024 5.055264 5.959186 2.504178 5.012028 5.258899 6.116405 5.795278 0.000000 6.736967 5.385126 7.557022 6.950326 9.002593 8.484264 9.216939 4.727242 5.822936 3.455210 5.472585 6.956554 3.917800 2.178457 6.349929 7.667581 7.402698 3.438414 1.096243 2.180055 4.859898 7.655129 7.249611 6.577654 6.638011 9.466623 9.648564 8.801176 8.955009 9.040825 10.301173 4.781254 5.574753 4.793991 7.475201 5.014160 2.503794 6.434692 8.621772 8.196412 4.346727 0.000000 7.708158 6.246030 8.587786 8.242312 10.060234 9.761186 10.532493 5.469949 6.150520 3.948164 5.667393 6.940242 3.445179 3.443645 6.058322 7.265504 6.860651 2.182578 2.182527 1.095996 6.065077 8.425189 8.534200 8.162469 7.852418 10.297977 10.729185 10.242255 9.995465 10.568519 11.594240 5.904140 5.965085 5.320572 7.556973 4.349310 4.347691 6.041093 8.073632 7.414048 2.514667 2.514369 0.000000 0.4992172 0.2305470 0.1757067 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= 238 239 239 239 240 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 69867 LenC2= 12512 LenP2D= 40147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.77D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 240 240 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -791.110852294531 -791.234061585050 -0.123209290519 -791.451006449545 -0.216944864495 -791.451854522267 -0.000848072722 -791.456468766806 -0.004614244540 -791.456771115892 -0.000302349085 -791.456794925073 -0.000023809181 -791.456799497689 -0.000004572616 -791.456878128013 -0.000078630324 -791.456878302945 -0.000000174933 -791.456878412753 -0.000000109808 -791.456878592659 -0.000000179906 -791.456878599042 -0.000000006383 -791.456878599277 -0.000000000235 -791.456878599289 -0.000000000012 -791.456878599316 -0.000000000027 -791.456878599 16 7.877614236845e+02 -4.858137525693e+03 1.768497179816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94205345e-01 -6.16561080e-02 2.94330430e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004079825 -0.004275125 0.013291464 -0.010912264 -0.000276282 -0.006441056 -0.000363489 0.007283060 -0.012081050 0.001141550 0.003094683 -0.015419558 -0.002272518 0.004948233 0.000955402 -0.000294012 -0.005360609 -0.002749063 -0.006529919 -0.001087410 -0.000798727 -0.005204557 -0.006513477 -0.011033800 -0.001104794 -0.011879491 0.008330692 -0.007573038 -0.001147672 -0.007588811 0.001083856 -0.001536789 0.003108825 -0.003760313 -0.004306464 -0.006609909 -0.000514348 0.005110232 -0.002584444 -0.001423597 -0.002157636 0.001788297 0.005946686 0.004551924 0.007589746 -0.003332308 0.004152851 -0.007970514 0.002838172 0.010326390 -0.000066558 0.007246966 0.007684902 -0.001364620 0.002660038 -0.009139637 0.005784051 0.009402632 -0.000770120 0.002817896 -0.001436160 0.001244175 -0.002238001 -0.000241625 -0.005989000 0.000803414 0.001657818 -0.003841088 0.004330498 0.000999117 0.001125574 0.006189495 -0.007743860 0.002000976 0.005567316 0.001757837 -0.000905830 0.000233473 -0.000416714 0.001018993 0.002067198 0.000174103 -0.002318924 0.001059540 0.001484073 0.001049986 0.001100772 0.001709457 -0.000426816 0.002195616 -0.001297831 -0.000264123 -0.000462442 0.006305241 0.004512389 0.003916527 -0.000312216 0.002214067 0.004189895 0.000743743 -0.003709864 0.003525800 -0.002045994 -0.001907946 -0.001629649 -0.001264514 0.002648165 -0.002664394 -0.004850352 -0.004463812 0.000193004 0.002908158 0.002425828 0.003697091 -0.001688816 0.002983801 -0.004057894 0.001392118 0.005634118 -0.000176016 0.003541805 0.003584027 -0.000899344 0.001866186 -0.004514281 0.002442975 0.005643858 -0.000801978 0.001656863 0.015419558 0.004709312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -791.464379017793 -791.464403770435 -0.000024752643 -791.464403807880 -0.000000037445 -791.464403856134 -0.000000048254 -791.464403871081 -0.000000014947 -791.464403871823 -0.000000000743 -791.464403871888 -0.000000000065 -791.464403871888 0.000000000001 -791.464403872 8 7.871321661363e+02 -4.844358022331e+03 1.762018776252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.15944 0.83078 0.82797 0.81142 0.89191 0.96151 1.14138 0.08608 0.10036 0.30335 1.17440 0.81393 0.72836 0.63282 0.79186 0.88170 0.90544 0.00072 0.04967 0.17808 1.17433 0.81417 0.72973 0.63904 0.86538 0.91680 0.84807 0.05069 0.18492 0.13792 1.17433 0.81420 0.73053 0.63408 0.89476 0.80616 0.92994 0.08317 0.09173 0.19118 1.17429 0.81422 0.72362 0.62507 0.86385 0.87704 0.91999 0.08275 0.12616 0.20018 1.17429 0.81422 0.72295 0.62930 0.85306 0.91065 0.89571 0.06497 0.17034 0.17193 1.17430 0.81428 0.72417 0.61295 0.89745 0.86456 0.89285 0.18398 0.08160 0.15252 1.17426 0.81406 0.71905 0.72786 0.86467 0.91365 0.89887 0.10970 0.23779 0.19923 1.17440 0.81388 0.75459 0.42201 0.81575 0.88616 0.87914 0.09658 -0.12681 -0.17625 1.17441 0.81392 0.75538 0.40326 0.89577 0.83816 0.84085 -0.14988 -0.03100 -0.05515 1.17439 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0.51597 0.24820 0.51308 0.22296 0.51582 0.24404 0.51675 0.25414 0.51640 0.26135 0.51652 0.26175 0.51620 0.25929 0.51635 0.26074 0.51656 0.26203 0.51620 0.25872 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.114206 -0.156992 -0.361040 -0.350079 -0.407152 -0.407408 -0.398671 -0.659137 0.460556 0.514277 -0.437878 -0.392366 -0.402119 -0.422047 -0.225128 -0.240181 -0.246536 -0.229565 -0.234994 -0.245017 0.208783 0.241738 0.171109 0.164542 0.215131 0.205608 0.192922 0.191061 0.202799 0.188677 0.213482 0.220649 0.232239 0.235835 0.263960 0.240134 0.229106 0.222250 0.221738 0.224516 0.222915 0.221411 0.225080 0.00000 -1.98164367e-01 -1.63878337e-01 2.21818631e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5037 -0.4165 0.5638 0.8632 -115.4864 -115.2022 -117.0152 4.7072 2.7348 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-0.000001646 -0.000001416 -0.000002667 242.20999999999987 AuxInfo=1/0/N:20,17,7,18,19,15,16,5,6,13,14,11,12,3,4,8,10,9,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3/rA:43NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s8;s9;s9;s10;s10;s11;s12;s15s16;s13;s14;s18s19;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000206666 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.20999999999987 0 1 AuxInfo=1/0/N:20,17,7,18,19,15,16,5,6,13,14,11,12,3,4,8,10,9,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3/rA:43NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s8;s9;s9;s10;s10;s11;s12;s15s16;s13;s14;s18s19;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5800.inp" -scrdir="/scratch/" chk=000206666-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 000206666 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000347 0.000066 0.084754 0.026355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.196979e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1503.7426369074 246 572 246 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 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 0 242.20999999999987 AuxInfo=1/0/N:20,17,7,18,19,15,16,5,6,13,14,11,12,3,4,8,10,9,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3/rA:43NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s8;s9;s9;s10;s10;s11;s12;s15s16;s13;s14;s18s19;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.500113 0.000000 1.493162 2.456976 0.000000 1.488857 2.513179 2.445545 0.000000 2.513875 3.837358 1.540646 2.929667 0.000000 2.506828 3.873558 2.913368 1.543884 2.517568 0.000000 2.973332 4.392377 2.537329 2.551571 1.543447 1.543291 0.000000 2.541858 1.567721 3.862498 2.963651 5.055401 4.387711 5.326821 0.000000 2.484145 1.532598 2.930975 3.841879 4.294777 4.981136 5.261564 2.532686 0.000000 3.899984 2.577423 5.032624 4.389731 6.375202 5.867870 6.737665 1.521884 3.025052 0.000000 3.684384 2.566108 3.802448 4.978903 5.242460 6.175093 6.287836 3.483364 1.414754 3.421658 0.000000 2.959210 2.557543 3.404797 4.354570 4.411212 5.204495 5.501434 3.234759 1.418577 3.861846 2.439348 0.000000 4.813221 3.506640 5.896493 5.512144 7.218877 6.903424 7.755482 2.565085 3.372802 1.417822 3.593605 3.851627 0.000000 4.670072 3.345259 5.656345 4.934823 7.053460 6.472013 7.283547 2.549566 3.971198 1.419592 4.037719 5.052035 2.437142 0.000000 4.847696 3.867963 4.825432 6.235381 6.122719 7.319734 7.337906 4.671686 2.458923 4.467602 1.414259 2.821903 4.231626 5.144507 0.000000 4.318202 3.859711 4.514871 5.745257 5.423325 6.517095 6.671811 4.487130 2.458668 4.812607 2.820224 1.411676 4.453044 5.974132 2.444064 0.000000 5.108196 4.378145 5.128681 6.562225 6.205900 7.471829 7.510700 5.087049 2.846359 5.072783 2.450309 2.451221 4.625671 6.017906 1.413446 1.415948 0.000000 6.121053 4.728640 7.112097 6.803164 8.501251 8.241173 9.060297 3.864449 4.484898 2.462408 4.323921 5.020459 1.413171 2.818218 4.729975 5.375684 5.244065 0.000000 6.008525 4.609538 6.912677 6.343518 8.359912 7.882599 8.658244 3.855225 4.950684 2.465253 4.698508 5.992520 2.821577 1.413007 5.561414 6.691993 6.506367 2.443441 0.000000 6.634147 5.186008 7.561045 7.162191 9.014259 8.675267 9.465993 4.373959 5.170379 2.852171 4.828425 5.983545 2.451102 2.449245 5.377127 6.436450 6.164911 1.414194 1.414494 0.000000 2.162661 1.122551 2.698484 2.851037 4.168541 4.268282 4.624219 2.177094 2.163709 2.775105 2.631493 3.454433 3.886717 3.047280 4.041509 4.618365 4.857220 4.898890 4.261079 5.057297 0.000000 2.117868 2.620833 1.103001 3.394013 2.178850 3.914919 3.494912 4.116001 2.463413 5.099700 3.163421 2.801776 5.748670 5.814465 3.967484 3.681821 4.190347 6.901085 6.954628 7.440260 2.933071 0.000000 2.157983 2.754982 1.123120 2.733474 2.182798 3.330459 2.815877 4.180318 3.395843 5.191206 3.960259 4.197108 6.197961 5.536660 5.083047 5.266929 5.650537 7.302368 6.747334 7.546788 2.515657 1.791004 0.000000 2.161626 2.807284 2.749392 1.123801 3.366281 2.187350 2.845401 3.322986 4.238726 4.535065 5.143153 5.030821 5.810318 4.754925 6.488130 6.396380 7.029074 6.980777 6.128151 7.120998 2.685326 3.743356 2.557060 0.000000 2.126327 2.746370 3.402138 1.102394 3.919239 2.160875 3.491398 2.563815 4.115103 3.988665 5.307244 4.549870 5.086371 4.590446 6.558376 5.958281 6.837682 6.381552 5.993768 6.770199 3.212879 4.224673 3.744494 1.795300 0.000000 2.780846 4.119183 2.168346 3.342671 1.107397 2.803153 2.181188 5.202112 4.366804 6.560888 5.442081 4.122935 7.241221 7.425052 6.171493 5.041204 6.003288 8.570986 8.726428 9.242422 4.697345 2.484286 3.093547 4.051040 4.144956 0.000000 3.458971 4.623160 2.171698 3.928386 1.107107 3.491128 2.196835 5.971466 4.901947 7.198759 5.638161 5.044044 8.021593 7.802497 6.397618 5.876529 6.508574 9.245777 9.054486 9.716065 4.803385 2.503901 2.485246 4.179250 4.964781 1.786712 0.000000 3.451422 4.676780 3.911706 2.172073 3.491552 1.107336 2.197000 4.976783 5.920840 6.411028 7.087261 6.216397 7.527403 6.878005 8.293547 7.558430 8.504388 8.830672 8.283195 9.168736 4.954807 4.957636 4.139609 2.481094 2.482902 3.828699 4.354804 0.000000 2.774780 4.155969 3.329725 2.167356 2.799268 1.107653 2.177615 4.526997 5.072999 6.048525 6.384442 4.997982 6.914827 6.851850 7.410827 6.250783 7.358569 8.303941 8.251822 8.899675 4.791512 4.150171 4.022338 3.093966 2.452751 2.629593 3.824798 1.786887 0.000000 3.399860 4.629561 2.822839 2.841117 2.179462 2.181080 1.109881 5.616506 5.605064 6.922968 6.466256 6.084194 8.055954 7.260040 7.592193 7.265699 7.950830 9.285001 8.601113 9.531754 4.591527 3.826276 2.641487 2.679480 3.836639 3.093878 2.501434 2.505283 3.092712 0.000000 3.969664 5.431616 3.504999 3.514229 2.196797 2.193337 1.106452 6.310504 6.222551 7.758330 7.276862 6.305097 8.734334 8.348721 8.251720 7.404058 8.312984 10.066909 9.732928 10.520639 5.720417 4.346926 3.835069 3.858532 4.330847 2.509601 2.567112 2.561208 2.502043 1.782398 0.000000 2.769693 2.191919 4.133057 2.595566 5.184283 4.027496 5.131466 1.104599 3.485236 2.141161 4.411137 4.217434 3.367317 2.694300 5.680826 5.529436 6.155936 4.544389 4.071241 4.830190 2.508502 4.638996 4.314766 2.791674 1.966735 5.437581 6.141756 4.393846 4.295556 5.322911 6.097776 0.000000 2.756676 2.178606 4.156391 3.235351 5.151006 4.422305 5.462845 1.105959 2.775949 2.178038 3.927397 2.959686 2.702276 3.438755 4.914390 4.178440 5.021592 4.099897 4.621162 4.888608 3.083950 4.342742 4.722009 3.893972 2.695296 5.063236 6.132968 5.055343 4.285500 5.950815 6.338651 1.784035 0.000000 3.990537 2.767237 4.061092 5.091112 5.575719 6.386450 6.477773 3.648418 2.174981 3.394822 1.097021 3.433894 3.805617 3.609940 2.178817 3.917230 3.442700 4.355593 4.183014 4.528620 2.372769 3.600300 3.916085 5.015582 5.443250 5.966890 5.923541 7.203551 6.764478 6.473542 7.523180 4.407531 4.349680 0.000000 2.682434 2.736768 3.338067 3.919198 4.061465 4.569418 5.011382 3.216350 2.168316 4.159672 3.426401 1.096182 4.250768 5.429423 3.917751 2.185956 3.449239 5.548172 6.497415 6.551957 3.795266 2.983514 4.297740 4.783554 4.027984 3.589984 4.838656 5.567534 4.180435 5.741681 5.720196 4.053080 2.667273 4.330584 0.000000 4.735070 3.618284 5.827500 5.555393 7.032665 6.807809 7.659815 2.769017 3.243335 2.175009 3.684316 3.300691 1.096401 3.431107 4.128280 3.789244 4.178541 2.177955 3.917926 3.443125 4.264485 5.596676 6.316081 6.048910 5.127967 6.890459 7.856349 7.506963 6.652654 8.102269 8.567972 3.691852 2.481479 4.186856 3.599300 0.000000 4.481811 3.347508 5.401044 4.489790 6.738688 6.008928 6.792721 2.745331 4.297871 2.179070 4.447667 5.481556 3.432968 1.097876 5.700458 6.539158 6.637147 3.916022 2.176492 3.441636 2.814977 5.732645 5.122889 4.096543 4.211335 7.240321 7.466985 6.300560 6.536979 6.637955 7.860451 2.518870 3.768434 3.888870 5.775682 4.339239 0.000000 5.786837 4.742437 5.664913 7.131688 6.982788 8.253252 8.200971 5.521849 3.448240 5.115685 2.177922 3.917918 4.833716 5.573737 1.096030 3.439512 2.179663 5.053239 5.764248 5.521202 4.721360 4.804471 5.769236 7.269667 7.477988 7.110545 7.156597 9.204617 8.414811 8.360181 9.129783 6.491399 5.864592 2.505154 5.013720 4.869165 6.137523 0.000000 4.986960 4.732970 5.189060 6.359458 5.863462 6.955482 7.117102 5.246873 3.449677 5.649789 3.916642 2.176600 5.180913 6.894646 3.438527 1.096437 2.180724 6.099781 7.611753 7.267447 5.585720 4.379824 6.055075 7.125528 6.526951 5.291533 6.309505 8.001456 6.529701 7.826861 7.728969 6.258854 4.747265 5.013655 2.519181 4.357193 7.482612 4.347324 0.000000 6.171166 5.474164 6.118497 7.634126 7.109777 8.490382 8.472364 6.140107 3.942442 6.037407 3.444707 3.445157 5.439742 6.958449 2.181637 2.184239 1.096085 5.889227 7.316540 6.832722 5.932533 5.127907 6.640274 8.113707 7.909462 6.847166 7.329703 9.538912 8.331026 8.931261 9.225633 7.220722 6.024001 4.349128 4.357781 4.946505 7.630955 2.514349 2.515238 0.000000 6.913055 5.563680 7.876583 7.684088 9.232596 9.069461 9.878901 4.740229 5.104168 3.451268 4.887700 5.414316 2.176573 3.914226 5.004191 5.521630 5.325105 1.096022 3.438349 2.179741 5.829516 7.564965 8.147484 7.945712 7.252761 9.208228 9.963071 9.701821 9.039849 10.171565 10.855646 5.487900 4.795025 5.055264 5.959186 2.504177 5.012028 5.258899 6.116405 5.795278 0.000000 6.736967 5.385126 7.557022 6.950326 9.002592 8.484264 9.216939 4.727242 5.822936 3.455210 5.472585 6.956554 3.917800 2.178457 6.349929 7.667581 7.402698 3.438413 1.096243 2.180055 4.859898 7.655128 7.249610 6.577654 6.638011 9.466624 9.648564 8.801176 8.955009 9.040825 10.301173 4.781254 5.574753 4.793991 7.475200 5.014159 2.503793 6.434692 8.621772 8.196412 4.346727 0.000000 7.708157 6.246029 8.587786 8.242311 10.060233 9.761186 10.532493 5.469949 6.150519 3.948164 5.667392 6.940242 3.445178 3.443644 6.058322 7.265504 6.860651 2.182577 2.182527 1.095996 6.065077 8.425188 8.534199 8.162468 7.852418 10.297977 10.729185 10.242255 9.995465 10.568518 11.594240 5.904140 5.965084 5.320572 7.556972 4.349309 4.347690 6.041093 8.073632 7.414048 2.514667 2.514368 0.000000 C19H23N 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 0 242.20999999999987 AuxInfo=1/0/N:20,17,7,18,19,15,16,5,6,13,14,11,12,3,4,8,10,9,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3/rA:43NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s8;s9;s9;s10;s10;s11;s12;s15s16;s13;s14;s18s19;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4992172 0.2305470 0.1757067 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 69867 LenC2= 12512 LenP2D= 40147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.77D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 238 239 239 239 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -791.134875023450 -791.250535539942 -0.115660516492 -791.458686363929 -0.208150823987 -791.459016496441 -0.000330132512 -791.464245249608 -0.005228753168 -791.464581589080 -0.000336339471 -791.464608260570 -0.000026671491 -791.464612729419 -0.000004468849 -791.464381789747 0.000230939671 -791.464381960985 -0.000000171238 -791.464382110654 -0.000000149668 -791.464382417101 -0.000000306447 -791.464382425800 -0.000000008699 -791.464382426207 -0.000000000407 -791.464382426330 -0.000000000122 -791.464382426348 -0.000000000018 -791.464382426 16 7.871321329654e+02 -4.844357752738e+03 1.762018600439e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 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= 30381 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064804. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 3.14D+02 7.16D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 8.15D+01 1.47D+00. 129 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 3.01D-01 5.38D-02. 129 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 4.97D-05 5.58D-04. 67 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.35D-08 7.77D-06. 3 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.19D-12 5.77D-08. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 6.54D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 588 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.459 16.183 201.282 16.902 -19.707 162.420 370.008 44.826 358.335 52.183 -68.075 337.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4405.700S 2017-11-14T14:36:20.000+01:00 -13.98455 -9.93034 -9.91196 -9.90829 -9.90587 -9.90414 -9.90076 -9.89970 -9.89948 -9.89946 -9.89927 -9.89908 -9.89834 -9.89648 -9.89638 -9.89566 -9.89355 -9.88749 -9.88655 -9.88454 -0.83733 -0.77322 -0.76655 -0.72508 -0.69735 -0.67770 -0.66937 -0.66651 -0.66557 -0.63277 -0.58533 -0.55536 -0.54668 -0.53990 -0.53665 -0.52048 -0.50188 -0.48407 -0.45657 -0.44971 -0.43832 -0.41648 -0.40431 -0.39703 -0.39674 -0.39381 -0.38634 -0.37576 -0.36923 -0.36627 -0.36594 -0.36318 -0.35503 -0.34347 -0.33707 -0.32971 -0.31690 -0.31100 -0.30618 -0.29651 -0.29181 -0.29091 -0.28890 -0.28508 -0.27599 -0.26688 -0.26363 -0.22058 -0.21816 -0.21164 -0.20992 -0.16289 -0.03396 -0.03222 -0.03045 -0.02749 0.08516 0.09111 0.09357 0.09423 0.10010 0.10387 0.10880 0.11165 0.11377 0.12513 0.12846 0.13233 0.13544 0.13979 0.14100 0.14475 0.14934 0.15519 0.15705 0.15927 0.17029 0.17327 0.18059 0.18283 0.18546 0.19293 0.19602 0.19912 0.20723 0.20898 0.21414 0.21792 0.22334 0.22721 0.23049 0.23895 0.24480 0.25823 0.25981 0.26104 0.27532 0.27837 0.28415 0.29279 0.29697 0.29927 0.30468 0.30778 0.32262 0.32597 0.33307 0.33945 0.34267 0.35123 0.35370 0.35848 0.36120 0.36558 0.37243 0.37479 0.37987 0.38157 0.38546 0.39495 0.40181 0.40490 0.41077 0.41419 0.42258 0.42873 0.43209 0.43809 0.44113 0.45292 0.45669 0.46065 0.47128 0.47365 0.48587 0.48644 0.50131 0.50671 0.52640 0.53326 0.53866 0.56570 0.57832 0.58463 0.59368 0.59847 0.60866 0.62274 0.62995 0.63412 0.65084 0.65804 0.66496 0.67758 0.68690 0.69844 0.73193 0.74827 0.75863 0.77662 0.79398 0.83001 0.85561 0.86388 0.87419 0.90759 0.91806 0.91995 0.93393 0.94247 0.95375 0.96435 0.97338 0.98029 0.99876 1.03177 1.03708 1.04834 1.05376 1.06360 1.09520 1.10242 1.11317 1.11861 1.12713 1.13620 1.14545 1.15514 1.16585 1.17585 1.19498 1.20125 1.20872 1.24668 1.25352 1.27100 1.29775 1.33540 1.36835 1.38148 1.41971 1.42330 1.48662 1.50094 1.52474 1.65809 22.32883 22.36776 22.49972 22.54505 22.55070 22.56759 22.57294 22.59798 22.61257 22.64174 22.66182 22.67763 22.68013 22.68822 22.69279 22.70334 22.71432 22.78429 22.79408 31.58202 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.114256 -0.157243 -0.360760 -0.349999 -0.407200 -0.407353 -0.398745 -0.659226 0.460464 0.514380 -0.438036 -0.392094 -0.402095 -0.422076 -0.225108 -0.240213 -0.246505 -0.229608 -0.234981 -0.245041 0.208855 0.241684 0.171029 0.164511 0.215138 0.205612 0.192919 0.191037 0.202776 0.188696 0.213501 0.220701 0.232268 0.235852 0.263939 0.240114 0.229129 0.222251 0.221748 0.224501 0.222927 0.221415 0.225096 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 N C C C C C C C C C C C C C C C C C C C -0.114256 0.051612 0.051954 0.029649 -0.008670 -0.013540 0.003452 -0.206258 0.460464 0.514380 -0.202184 -0.128154 -0.161981 -0.192947 -0.002857 -0.018465 -0.022005 -0.006681 -0.013566 -0.019946 0.00000 -2.11835765e-01 -1.48725511e-01 2.19789325e-01 2.35459153e+02 1.61829025e+01 2.01281593e+02 1.69021600e+01 -1.97066938e+01 1.62420425e+02 -10.6118 -8.2217 -0.0008 -0.0006 -0.0005 5.2105 21.0883 30.7141 35.9035 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1918 30.2822 35.6489 48.1133 55.4840 76.1429 106.1402 155.9800 186.2979 220.1819 225.1922 255.0671 293.2134 305.5091 345.9250 383.2217 392.2002 401.6264 405.0495 444.5048 461.1845 503.5460 536.9828 558.6851 594.2968 610.9965 617.1256 618.3628 701.8417 706.4847 745.0178 757.0901 771.1285 783.9819 802.6391 834.5196 849.3164 852.7884 857.9945 864.5137 906.2378 916.9865 924.8585 951.8774 960.0255 971.7382 980.0478 986.1660 990.1365 991.1575 991.6931 995.0534 1017.6837 1026.2374 1029.5237 1047.0989 1071.9987 1080.0661 1086.6963 1097.7941 1120.9474 1144.1591 1150.2659 1163.4170 1169.8373 1171.3339 1183.0800 1186.5964 1199.1053 1215.9571 1228.4864 1255.5021 1269.1634 1274.0277 1287.1226 1303.4895 1316.4943 1326.7248 1332.2494 1338.2878 1343.6446 1351.4523 1358.9766 1379.4941 1385.3854 1389.0964 1440.6607 1441.0402 1452.2111 1461.0587 1464.3272 1464.6479 1473.4301 1478.4664 1480.2760 1484.2580 1592.9817 1593.3844 1611.6347 1614.4910 2814.5802 2820.6182 2834.2341 2966.8381 2982.8673 2985.2516 3001.3308 3032.7006 3042.3196 3051.5107 3055.1792 3058.9768 3067.3296 3108.9361 3115.9210 3120.2169 3120.9515 3131.6436 3134.1054 3142.8651 3143.9650 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