Gaussian 09 GINC-KIMIK2027 CBGUSER 000261931 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:22,21,19,20,9,17,18,8,15,16,7,14,6,11,12,13,10,5,3,4,2,1/E:(3,4)(6,7)(9,10)(14,15)(19,20)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,21.1/rA:42OO1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s6;s7s8;s1s2s6;s3;s4;s11s12;s13;s11;s12;s14;s14;s15s17;s16s18;s1;s21;s6;s7;s7;s8;s8;s9;s9;s3;s4;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4880.inp" -scrdir="/scratch/" chk=000261931.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 000261931 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 16 16 14 14 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 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 10 21 10 5 11 30 5 12 31 6 7 8 10 23 9 24 25 9 26 27 28 29 13 15 13 16 14 17 18 19 32 20 33 19 34 20 35 36 37 22 38 39 40 41 42 1.3666 1.4684 1.2109 1.4785 1.403 1.0158 1.4841 1.4137 1.0279 1.5912 1.5593 1.5363 1.5091 1.1197 1.5324 1.1045 1.1081 1.536 1.1093 1.1028 1.1052 1.1041 1.4357 1.3913 1.434 1.39 1.4198 1.4281 1.4283 1.4151 1.0829 1.4153 1.0848 1.3768 1.0858 1.3768 1.0861 1.0913 1.0913 1.5118 1.1039 1.105 1.0954 1.1012 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 11 5 5 12 3 3 3 4 4 6 5 5 5 8 8 10 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 1 1 2 3 3 13 4 4 13 11 11 12 13 13 17 11 11 19 12 12 20 14 14 19 14 14 20 15 15 17 16 16 18 1 1 1 22 22 38 21 21 21 40 40 41 1 3 3 3 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 11 30 30 12 31 31 4 6 7 6 7 7 8 10 23 10 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 2 6 6 13 15 15 13 16 16 12 14 14 17 18 18 19 32 32 20 33 33 19 34 34 20 35 35 17 36 36 18 37 37 22 38 39 38 39 39 40 41 42 41 42 42 118.2571 123.1811 116.3804 118.9804 121.4415 113.634 116.2794 111.6286 109.4648 109.701 111.9955 108.4064 105.4395 105.7497 112.7844 108.7737 111.2664 109.6551 108.5458 107.7735 111.4656 110.3333 111.8711 111.1936 104.2293 105.8886 110.6145 111.5917 110.6843 111.9193 106.223 106.772 110.7615 111.4325 110.6684 111.2067 106.065 123.013 108.7142 128.2688 118.2936 120.9713 120.7195 118.6876 120.6934 120.5503 121.0156 119.3943 119.5797 118.8318 118.73 122.4381 118.9337 121.6846 119.3816 119.1001 121.4501 119.4472 120.364 118.7386 120.8955 120.3685 118.7272 120.9023 121.7535 118.0899 120.1562 121.6551 118.1306 120.214 109.127 108.5899 100.6491 113.0768 113.4459 111.1208 111.7563 111.654 111.7821 107.6367 107.5487 106.1696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 21 21 10 10 10 11 11 11 30 30 30 5 5 30 30 12 12 12 31 31 31 5 5 31 31 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 6 6 6 5 5 5 10 10 10 23 23 23 5 5 8 8 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 3 3 15 15 3 3 13 13 4 4 16 16 4 4 13 13 11 11 12 12 13 13 18 18 13 13 17 17 11 11 32 32 12 12 33 33 14 14 34 34 14 14 35 35 1 1 1 38 38 38 39 39 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 10 10 21 21 21 5 5 5 5 5 5 11 11 11 11 5 5 5 5 5 5 12 12 12 12 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 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 2 6 22 38 39 4 6 7 4 6 7 13 15 13 15 3 6 7 3 6 7 13 16 13 16 8 10 23 8 10 23 8 10 23 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 1 2 1 2 1 2 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 12 14 12 14 19 32 19 32 11 14 11 14 20 33 20 33 17 18 17 18 19 34 19 34 20 35 20 35 17 36 17 36 18 37 18 37 15 36 15 36 16 37 16 37 40 41 42 40 41 42 40 41 42 -7.4164 173.2616 -79.3835 44.2824 161.0309 24.6946 -99.8787 144.8778 -169.2519 66.1748 -49.0687 -11.9101 169.5186 -177.6204 3.8082 -27.7704 95.3752 -148.7109 -174.2823 -51.1367 64.7772 18.4027 -164.5946 164.0872 -18.9102 -134.8838 103.2991 -17.1748 100.7569 -21.0603 -141.5342 -16.9438 -138.761 100.7651 117.333 -5.787 -121.0891 -120.5416 116.3384 1.0363 -0.4479 -123.5679 121.13 27.9997 -91.9635 150.0098 150.7881 30.825 -87.2018 -89.1169 150.9199 32.8931 -106.1108 74.6135 135.2427 -44.033 14.4936 -164.7822 17.7752 -102.7885 139.3884 140.6471 20.0834 -97.7398 -103.2664 136.1699 18.3468 -28.6293 91.9939 -150.3852 91.2882 -148.0886 -30.4677 -150.4294 -29.8062 87.8147 -0.0544 -178.8763 178.5206 -0.3013 178.6864 -1.1701 0.1497 -179.7068 -3.246 175.5737 179.7469 -1.4334 -175.6295 3.774 1.3172 -179.2794 -0.0205 179.8626 -178.8595 1.0236 0.4988 179.9994 -179.3797 0.1208 -0.5503 179.95 179.3284 -0.1713 0.3407 -179.8853 -179.7995 -0.0254 -0.8374 179.3499 179.747 -0.0657 -0.6698 179.5607 179.8406 0.0711 0.4538 -179.7375 179.9425 -0.2487 -168.079 -47.453 71.3184 70.9551 -168.4189 -49.6475 -56.7575 63.8684 -177.3602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 13671 LenP2D= 44355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.44D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00429 0.00578 0.00731 0.00858 0.00914 0.01198 0.01445 0.01650 0.01683 0.01742 0.01775 0.01851 0.01866 0.01951 0.01997 0.02011 0.02026 0.02061 0.02078 0.02107 0.02130 0.02204 0.02217 0.02291 0.02793 0.04351 0.04460 0.04719 0.04922 0.05003 0.05120 0.05285 0.05296 0.05647 0.05703 0.05784 0.05846 0.05975 0.06084 0.06807 0.07006 0.07189 0.07728 0.09096 0.09631 0.09967 0.11330 0.11519 0.13631 0.13801 0.14740 0.15553 0.15905 0.15991 0.15999 0.16000 0.16001 0.16001 0.16005 0.16045 0.16985 0.17689 0.19720 0.21218 0.22042 0.22062 0.22213 0.22563 0.23429 0.23793 0.24679 0.24849 0.24958 0.25055 0.25500 0.27198 0.27598 0.28749 0.29060 0.31006 0.31463 0.31618 0.32302 0.32716 0.32774 0.33096 0.33148 0.33205 0.33237 0.33270 0.33286 0.33428 0.33574 0.33663 0.34207 0.34661 0.34697 0.35284 0.35348 0.35375 0.35532 0.35744 0.37373 0.37622 0.38138 0.40176 0.40964 0.41759 0.42395 0.43139 0.43914 0.44386 0.44989 0.46103 0.46293 0.47996 0.48655 0.52779 0.85853 RFO step: Lambda=-2.78945896D-07. 1 2 3 0.00176862 0.00000136 0.00000000 0.00001233 0.00001230 0.00001230 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 A82 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 D124 D125 D126 D127 D128 D129 2.62836 2.83390 2.38220 2.77793 2.64966 1.92770 2.76851 2.65294 1.93274 3.08979 2.93090 2.96043 2.85749 2.08207 2.91385 2.08289 2.09160 2.93301 2.08917 2.08499 2.09513 2.08525 2.71951 2.65948 2.72036 2.66153 2.72373 2.71173 2.71121 2.69359 2.07248 2.69305 2.07158 2.64438 2.07035 2.64542 2.07038 2.07140 2.07169 2.89168 2.08600 2.08339 2.09038 2.08498 2.08479 2.05406 2.12536 2.02856 2.06375 2.11669 1.99264 2.04137 1.88433 1.91300 1.91556 2.00137 1.94625 1.80189 1.83544 1.95832 1.89036 1.94023 1.94554 1.89368 1.82939 1.93169 1.89471 2.00817 1.90649 1.89040 1.84762 1.90856 1.95003 1.90042 1.97373 1.88254 1.79561 1.94089 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-0.00004 -0.00005 -0.00004 -0.00002 -0.00001 -0.00002 -0.00012 -0.00004 0.00000 -0.00010 -0.00001 0.00014 0.00004 0.00013 2.62851 2.83389 2.38205 2.77789 2.64961 1.92768 2.76851 2.65279 1.93263 3.08938 2.93112 2.96040 2.85759 2.08209 2.91378 2.08291 2.09158 2.93304 2.08914 2.08501 2.09507 2.08526 2.71950 2.65950 2.72041 2.66151 2.72373 2.71171 2.71123 2.69357 2.07247 2.69306 2.07158 2.64439 2.07035 2.64540 2.07038 2.07140 2.07168 2.89166 2.08600 2.08343 2.09038 2.08498 2.08480 2.05420 2.12550 2.02878 2.06383 2.11686 1.99311 2.04171 1.88445 1.91323 1.91585 2.00096 1.94600 1.80194 1.83577 1.95782 1.89040 1.94013 1.94570 1.89376 1.82996 1.93179 1.89432 2.00788 1.90642 1.89046 1.84785 1.90865 1.94990 1.90061 1.97344 1.88247 1.79595 1.94094 1.96741 1.93721 1.95741 1.86653 2.15849 1.94635 2.17829 2.05275 2.13709 2.09262 2.06484 2.12928 2.08852 2.08537 2.09671 2.10004 2.07101 2.07073 2.14122 2.08893 2.09868 2.09557 2.09005 2.09582 2.09732 2.09776 2.07948 2.10588 2.09594 2.08070 2.10645 2.11924 2.07260 2.09134 2.12094 2.07153 2.09072 1.90701 1.89235 1.81903 1.95700 1.95731 1.92496 1.91358 1.93645 1.93984 1.89148 1.89413 1.88712 -0.06152 3.06974 -1.80146 0.33621 2.38672 0.70761 -1.48321 2.83226 -2.82063 1.27174 -0.69598 -0.39352 2.78917 -3.14104 0.04165 -0.69441 1.44351 -2.80031 2.99221 -1.15305 0.88631 0.37620 -2.80105 2.95842 -0.21883 -1.83856 2.33338 0.24371 2.32235 0.21111 -1.87856 0.20214 -1.90910 2.28442 1.45067 -0.72443 -2.79687 -2.74510 1.36298 -0.70946 -0.58818 -2.76329 1.44745 0.25234 -1.79283 2.40767 2.37515 0.32997 -1.75271 -1.79266 2.44535 0.36266 -2.19909 0.93203 2.03415 -1.11791 -0.11139 3.01973 0.75818 -1.31683 2.87032 2.88427 0.80927 -1.28677 -1.26912 2.93906 0.84302 -0.61714 1.46046 -2.73610 1.43343 -2.77216 -0.68553 -2.75757 -0.67997 1.40666 -0.00492 -3.09699 3.09666 0.00459 3.09987 -0.03930 0.00029 -3.13888 0.01274 3.10472 -3.09404 -0.00207 -3.11136 0.02718 -0.00591 3.13264 -0.01269 3.10672 -3.10435 0.01507 0.01619 -3.13744 -3.10228 0.02729 -0.02033 3.13583 3.09813 -0.02889 0.00327 3.14024 -3.14074 -0.00377 0.00058 -3.14003 -3.13795 0.00462 -0.01168 3.13458 -3.14106 0.00521 0.01280 -3.12978 3.13961 -0.00298 -3.09163 -1.00297 1.09747 1.09310 -3.10143 -1.00099 -1.08382 1.00483 3.10527 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000018 0.007497 0.001769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.184129e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 10 21 10 5 11 30 5 12 31 6 7 8 10 23 9 24 25 9 26 27 28 29 13 15 13 16 14 17 18 19 32 20 33 19 34 20 35 36 37 22 38 39 40 41 42 1.3909 1.4996 1.2606 1.47 1.4021 1.0201 1.465 1.4039 1.0228 1.635 1.551 1.5666 1.5121 1.1018 1.5419 1.1022 1.1068 1.5521 1.1055 1.1033 1.1087 1.1035 1.4391 1.4073 1.4396 1.4084 1.4413 1.435 1.4347 1.4254 1.0967 1.4251 1.0962 1.3993 1.0956 1.3999 1.0956 1.0961 1.0963 1.5302 1.1039 1.1025 1.1062 1.1033 1.1032 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 10 5 5 11 5 5 12 3 3 3 4 4 6 5 5 5 8 8 10 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 1 1 2 3 3 13 4 4 13 11 11 12 13 13 17 11 11 19 12 12 20 14 14 19 14 14 20 15 15 17 16 16 18 1 1 1 22 22 38 21 21 21 40 40 41 1 3 3 3 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 11 30 30 12 31 31 4 6 7 6 7 7 8 10 23 10 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 2 6 6 13 15 15 13 16 16 12 14 14 17 18 18 19 32 32 20 33 33 19 34 34 20 35 35 17 36 36 18 37 37 22 38 39 38 39 39 40 41 42 41 42 42 117.6892 121.7744 116.228 118.2443 121.2771 114.1698 116.9621 107.964 109.6068 109.7535 114.6703 111.5118 103.2405 105.1632 112.2036 108.3096 111.1668 111.4714 108.4999 104.8165 110.6778 108.5589 115.0594 109.2339 108.3118 105.8606 109.3524 111.7285 108.8858 113.0864 107.8618 102.8807 111.2047 112.7412 110.9992 112.1516 106.9434 123.6682 111.5255 124.8034 117.61 122.4487 119.8994 118.3129 121.9955 119.6604 119.4793 120.1309 120.3287 118.6612 118.6412 122.6847 119.6871 120.2474 120.0653 119.7501 120.0838 120.1658 120.1933 119.1441 120.6589 120.0877 119.2176 120.6894 121.4224 118.7522 119.8249 121.5226 118.6893 119.788 109.2685 108.4257 104.2099 112.1212 112.1518 110.2982 109.6461 110.95 111.1378 108.3758 108.5256 108.1242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D124 D125 D126 D127 D128 21 21 10 10 10 11 11 11 30 30 30 5 5 30 30 12 12 12 31 31 31 5 5 31 31 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 6 6 6 5 5 5 10 10 10 23 23 23 5 5 8 8 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 3 3 15 15 3 3 13 13 4 4 16 16 4 4 13 13 11 11 12 12 13 13 18 18 13 13 17 17 11 11 32 32 12 12 33 33 14 14 34 34 14 14 35 35 1 1 1 38 38 38 39 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 10 10 21 21 21 5 5 5 5 5 5 11 11 11 11 5 5 5 5 5 5 12 12 12 12 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 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 2 6 22 38 39 4 6 7 4 6 7 13 15 13 15 3 6 7 3 6 7 13 16 13 16 8 10 23 8 10 23 8 10 23 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 1 2 1 2 1 2 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 12 14 12 14 19 32 19 32 11 14 11 14 20 33 20 33 17 18 17 18 19 34 19 34 20 35 20 35 17 36 17 36 18 37 18 37 15 36 15 36 16 37 16 37 40 41 42 40 41 42 40 41 -3.5008 175.9063 -103.0851 19.3899 136.8774 40.5937 -84.9477 162.3305 -161.6304 72.8282 -39.8936 -22.594 159.7663 -179.9412 2.419 -39.8067 82.6808 -160.4499 171.5334 -65.979 50.8902 21.5482 -160.4917 169.3812 -12.6587 -105.2932 133.7302 13.9908 133.112 12.1355 -107.6039 11.6039 -109.3726 130.888 83.021 -41.5989 -160.347 -157.3897 77.9905 -40.7577 -33.7725 -158.3924 82.8595 14.4976 -102.6594 138.0049 136.1518 18.9948 -100.3409 -102.6543 140.1886 20.853 -126.0826 53.3164 116.4655 -64.1354 -6.4543 172.9448 43.5395 -75.3433 164.5535 165.3353 46.4524 -73.6508 -72.627 168.4902 48.3869 -35.4469 83.5793 -156.8628 82.0233 -158.9505 -39.3925 -158.0946 -39.0684 80.4895 -0.2673 -177.435 177.4352 0.2674 177.6009 -2.2587 0.0136 -179.8461 0.7407 177.9028 -177.2684 -0.1064 -178.2837 1.5414 -0.3503 179.4748 -0.7286 178.0022 -177.8721 0.8587 0.9246 -179.7638 -177.7519 1.5597 -1.1678 179.6687 177.509 -1.6545 0.1863 179.9226 -179.9538 -0.2175 0.0381 -179.9052 -179.7869 0.2698 -0.665 179.6014 -179.9661 0.3003 0.7365 -179.3208 179.8875 -0.1698 -177.1359 -57.4592 62.8822 62.6298 -177.6934 -57.352 -62.1066 57.5702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 276.2047999999998 AuxInfo=1/0/N:22,21,19,20,9,17,18,8,15,16,7,14,6,11,12,13,10,5,3,4,2,1/E:(3,4)(6,7)(9,10)(14,15)(19,20)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,21.1/rA:42OO1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s6;s7s8;s1s2s6;s3;s4;s11s12;s13;s11;s12;s14;s14;s15s17;s16s18;s1;s21;s6;s7;s7;s8;s8;s9;s9;s3;s4;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266483 0.000000 3.737121 4.342225 0.000000 3.688903 2.960056 2.450742 0.000000 3.384435 3.253154 1.478476 1.484143 0.000000 2.338456 2.450930 2.507128 2.550211 1.591202 0.000000 4.724036 4.240423 2.484273 2.468909 1.559290 2.506864 0.000000 3.553950 2.987924 3.645905 3.378432 2.493802 1.536257 2.462918 0.000000 4.767746 4.224700 3.508579 3.525530 2.497668 2.451827 1.532382 1.536016 0.000000 1.366607 1.210864 3.448344 2.777951 2.582471 1.509097 3.748578 2.513806 3.749362 0.000000 3.887245 4.742813 1.403007 2.853310 2.534721 3.455916 3.746688 4.807975 4.852899 3.918866 0.000000 3.769380 3.433744 2.839674 1.413688 2.527857 3.450116 3.749522 4.579724 4.863648 3.270410 2.497910 0.000000 3.888479 4.335844 2.437083 2.449740 2.904430 3.829395 4.231378 5.183756 5.399803 3.825468 1.435748 1.434018 0.000000 4.730366 5.332571 3.733455 3.745882 4.321800 5.139592 5.637010 6.543172 6.818438 4.915277 2.465383 2.466214 1.419770 0.000000 4.711702 5.953812 2.431712 4.243594 3.798859 4.554452 4.873621 5.913569 5.911507 5.033679 1.391311 3.769013 2.457230 2.843628 0.000000 4.491336 3.770247 4.229647 2.436530 3.787483 4.532061 4.883149 5.535811 5.927860 3.997840 3.766856 1.389997 2.452519 2.841806 4.909604 0.000000 5.425910 6.445355 4.215856 4.899893 5.164710 5.931374 6.440388 7.393110 7.605932 5.846832 2.813157 3.764606 2.451705 1.428121 2.439007 4.269574 0.000000 5.328186 5.541131 4.887476 4.226214 5.160973 5.922226 6.444987 7.242161 7.612803 5.422550 3.764096 2.814282 2.450533 1.428255 4.271553 2.438059 2.503518 0.000000 5.411895 6.694169 3.713217 5.079175 4.948225 5.684112 6.116997 7.119854 7.215791 5.886254 2.417255 4.243136 2.809348 2.433747 1.415058 5.088052 1.376845 3.752523 0.000000 5.220435 4.872928 5.067079 3.720868 4.940729 5.665904 6.126339 6.811852 7.229954 5.035650 4.243072 2.418440 2.807378 2.433888 5.090336 1.415344 3.752498 1.376808 4.867423 0.000000 1.468418 2.739693 4.950522 4.570174 4.626321 3.724222 6.024034 4.841811 6.123311 2.433921 4.789053 4.308660 4.451927 4.932406 5.512933 4.634939 5.641024 5.220630 5.891993 5.084012 0.000000 2.428313 3.239734 4.925312 4.319894 4.745303 4.329189 6.247089 5.605630 6.687362 3.109965 4.400015 3.616050 3.688091 3.831857 5.103051 3.664051 4.631964 3.873556 5.188958 3.793559 1.511831 0.000000 2.334245 3.288985 2.493489 3.404294 2.220909 1.119698 3.095044 2.184257 2.948063 2.146154 3.404435 4.092014 4.098368 5.323168 4.218250 5.269692 5.865826 6.283897 5.403721 6.251469 3.801302 4.540534 0.000000 5.436798 5.246505 2.491588 3.199883 2.216269 3.294046 1.104520 3.353060 2.197538 4.631851 3.749385 4.285873 4.482066 5.827284 4.655529 5.499826 6.441520 6.773617 5.947502 6.625945 6.776140 6.940100 3.595611 0.000000 5.359927 4.457593 3.236912 2.441127 2.204531 3.269083 1.108070 3.094180 2.191740 4.245618 4.297134 3.748839 4.488915 5.836442 5.506036 4.663166 6.781678 6.452666 6.631623 5.959064 6.529561 6.605383 4.046206 1.746269 0.000000 3.822276 2.569345 4.367853 3.439340 3.015960 2.188769 2.985846 1.109322 2.189443 2.582552 5.407288 4.648134 5.512103 6.827227 6.624749 5.363066 7.832443 7.323270 7.735839 6.696579 4.888258 5.608826 3.067481 4.017031 3.258805 0.000000 3.787745 3.557642 4.365661 4.413976 3.428261 2.196172 3.394412 1.102810 2.200051 3.014261 5.521489 5.530213 6.015128 7.335607 6.489342 6.490810 8.085248 8.085284 7.716300 7.716760 5.053507 6.053084 2.392466 4.130305 4.109540 1.769279 0.000000 5.210380 5.058157 3.743830 4.370222 3.116551 2.977556 2.184132 2.186155 1.105227 4.402549 5.140757 5.620703 5.931760 7.332263 5.998889 6.791473 7.949188 8.268280 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13235 0.85927 0.94965 0.88788 1.17567 1.05950 1.20517 0.37438 0.21829 0.38635 1.13242 0.85922 0.96973 0.83774 1.10096 1.23502 1.08280 0.38853 0.42807 0.19241 1.15905 0.83118 0.80603 0.77899 0.95853 1.22721 0.94395 0.12947 0.49226 0.16611 1.15914 0.83107 0.81238 0.81306 0.95190 1.21313 0.93897 0.11180 0.47643 0.16477 1.17450 0.81385 0.74084 0.50268 0.85056 0.88124 0.76377 0.00273 0.00294 -0.05120 1.17430 0.81391 0.72492 0.62001 0.87067 0.87029 0.90109 0.02653 0.06155 0.17647 1.17428 0.81413 0.72497 0.63932 0.85596 0.87895 0.93792 0.07573 0.14147 0.33370 1.17427 0.81420 0.72296 0.62912 0.86881 0.87245 0.93084 0.13357 0.12008 0.23141 1.17427 0.81425 0.72470 0.60086 0.88558 0.86734 0.91792 0.12794 0.10665 0.22038 1.17454 0.81376 0.80693 0.22614 0.76195 0.82857 0.88987 0.13087 0.07465 0.06650 1.17435 0.81384 0.76600 0.28451 0.83148 0.79318 0.96225 -0.00771 0.16595 -0.13978 1.17435 0.81383 0.76551 0.30747 0.83009 0.79333 0.96357 -0.02251 0.15208 -0.13147 1.17417 0.81372 0.74203 0.46717 0.92037 0.85412 0.89560 -0.04750 0.22836 -0.03817 1.17433 0.81375 0.75737 0.42443 0.90953 0.77450 0.93702 -0.35943 0.17603 -0.10340 1.17423 0.81413 0.73943 0.53840 0.91126 0.83685 0.91868 0.13278 0.27738 0.15242 1.17424 0.81411 0.73981 0.54553 0.91399 0.83283 0.91790 0.14208 0.27852 0.13863 1.17429 0.81403 0.74562 0.54119 0.92619 0.80849 0.91535 0.20448 0.26316 0.12215 1.17429 0.81402 0.74550 0.55136 0.92941 0.80630 0.91237 0.20916 0.25951 0.11215 1.17439 0.81411 0.75503 0.51113 0.91009 0.76480 0.94529 0.01970 0.23253 0.07504 1.17438 0.81411 0.75467 0.51166 0.90894 0.76608 0.94623 -0.00505 0.22903 0.10797 1.17441 0.81414 0.75126 0.60221 0.88468 0.80295 0.90119 0.08473 0.11547 0.14575 1.17417 0.81434 0.72574 0.68454 0.87034 0.93045 0.93960 0.11557 0.19746 0.22938 0.50641 0.22580 0.51374 0.24287 0.51137 0.23258 0.51110 0.24409 0.51565 0.25077 0.51677 0.26613 0.51513 0.25906 0.50071 0.21442 0.49285 0.19952 0.52120 0.25110 0.51949 0.24092 0.52060 0.23952 0.52049 0.23953 0.51957 0.26096 0.51939 0.25919 0.51178 0.26341 0.51558 0.26924 0.51139 0.27320 0.50783 0.23703 0.50876 0.22553 -2.7032 -0.2335 -1.6197 3.1600 -123.1085 -127.9833 -121.7139 -8.9565 6.5322 -0.9053 1.1601 -3.7147 2.5547 -8.9565 6.5322 -0.9053 1.9262 -23.6474 -5.7298 -18.2748 3.7898 -4.7935 9.3623 18.0228 15.4937 -2.7946 -3940.3947 -1625.4230 -1552.9366 21.5225 29.6674 77.9926 185.9017 41.5295 228.7010 -1006.7122 -938.0519 -589.9683 93.0200 4.6350 -4.0544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:22,21,19,20,9,17,18,8,15,16,7,14,6,11,12,13,10,5,3,4,2,1/E:(3,4)(6,7)(9,10)(14,15)(19,20)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,21.1/rA:42OO1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s6;s7s8;s1s2s6;s3;s4;s11s12;s13;s11;s12;s14;s14;s15s17;s16s18;s1;s21;s6;s7;s7;s8;s8;s9;s9;s3;s4;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338304 0.000000 4.405574 4.440274 0.000000 3.804953 2.926716 2.373966 0.000000 3.639245 3.100087 1.470018 1.465033 0.000000 2.400910 2.459994 2.539176 2.611390 1.635046 0.000000 4.735089 3.648151 2.471350 2.493636 1.550964 2.498100 0.000000 3.491623 3.116272 3.427892 3.723736 2.543144 1.566593 2.419412 0.000000 4.797300 4.084288 3.098211 3.740829 2.450756 2.488417 1.541942 1.552084 0.000000 1.390867 1.260604 3.721097 2.833547 2.613139 1.512117 3.493396 2.539967 3.699892 0.000000 4.531139 5.003650 1.402138 2.813688 2.509516 3.327304 3.786037 4.532374 4.452324 4.201458 0.000000 3.924464 3.656876 2.797372 1.403876 2.500560 3.386215 3.796934 4.772503 4.941456 3.402615 2.486426 0.000000 4.286113 4.658672 2.430502 2.441354 2.885980 3.683832 4.307175 5.113067 5.233174 4.049994 1.439105 1.439554 0.000000 5.082901 5.759587 3.755276 3.765031 4.319389 4.958972 5.747258 6.443865 6.644279 5.146991 2.496177 2.499044 1.441334 0.000000 5.463456 6.279992 2.462538 4.220509 3.788130 4.395876 4.930892 5.479194 5.361660 5.353339 1.407337 3.772367 2.463891 2.864278 0.000000 4.441437 4.047348 4.205068 2.459638 3.779746 4.488489 4.951328 5.874126 6.156470 4.082611 3.771318 1.408422 2.462238 2.864411 4.924613 0.000000 5.929217 6.904033 4.252969 4.914170 5.163510 5.722962 6.552025 7.129725 7.271508 6.124268 2.852073 3.796840 2.473995 1.434985 2.463666 4.298297 0.000000 5.472725 5.988499 4.902609 4.259219 5.160767 5.758718 6.560839 7.288143 7.586904 5.599835 3.794440 2.856051 2.473504 1.434710 4.298011 2.465101 2.518160 0.000000 6.087600 7.113832 3.751372 5.080239 4.944338 5.485102 6.206670 6.715508 6.724051 6.202650 2.449351 4.269441 2.830656 2.457053 1.425388 5.120994 1.399345 3.785278 0.000000 5.189084 5.252033 5.064853 3.750949 4.936769 5.557252 6.222226 7.038732 7.370708 5.146388 4.266359 2.450820 2.828000 2.455986 5.119807 1.425100 3.784888 1.399896 4.911491 0.000000 1.499637 2.801403 5.728283 4.700828 4.881283 3.801476 5.943136 4.797994 6.123898 2.474238 5.712844 4.632618 5.166753 5.722553 6.653375 4.708474 6.669229 5.756988 7.074882 5.289018 0.000000 2.470827 3.668374 5.937004 4.791275 5.290235 4.570882 6.559104 5.844006 6.998178 3.381742 5.586345 4.285150 4.734037 4.938387 6.453771 4.028323 5.916887 4.687707 6.588509 4.244464 1.530212 0.000000 2.388671 3.312480 2.514689 3.229673 2.240352 1.101785 3.301460 2.220751 3.111685 2.134876 2.994382 3.643996 3.528306 4.645010 3.794497 4.793111 5.183127 5.588800 4.826386 5.640949 3.882485 4.536150 0.000000 5.704869 4.634519 2.604357 2.910955 2.197194 3.464972 1.102217 3.428440 2.243254 4.504309 3.880771 4.095850 4.488797 5.882712 4.916987 5.254099 6.605648 6.738681 6.195274 6.465369 6.911338 7.393435 4.121948 0.000000 4.815451 3.216258 3.392590 2.597682 2.173318 2.899483 1.106828 2.740643 2.174189 3.451604 4.585242 4.000892 4.826021 6.242529 5.838617 4.918905 7.212617 6.853867 7.033495 6.292372 5.826013 6.493559 3.897588 1.790684 0.000000 3.601039 2.702595 4.289642 4.026735 3.142055 2.196423 2.827757 1.105541 2.177612 2.537726 5.373150 5.158334 5.747176 7.074835 6.431749 6.078954 7.901314 7.756525 7.619252 7.322731 4.662929 5.843642 3.039796 3.885786 2.702682 0.000000 3.742465 3.902125 4.017759 4.672746 3.423203 2.225162 3.397394 1.103331 2.229189 3.148566 5.016942 5.582782 5.728879 6.973341 5.748974 6.707866 7.500603 7.896282 6.967823 7.773757 5.067138 6.204234 2.407118 4.313688 3.816117 1.785448 0.000000 5.272483 4.951608 2.924027 4.245460 2.829471 2.940422 2.200790 2.207142 1.108695 4.357889 4.238475 5.279618 5.276192 6.624510 4.891623 6.603436 7.041036 7.722962 6.301086 7.701570 6.699266 7.497942 3.203455 2.539772 3.098768 3.083789 2.478765 0.000000 5.622057 4.653323 4.141595 4.589706 3.437918 3.448217 2.216012 2.217693 1.103467 4.472763 5.519090 5.878251 6.273996 7.698839 6.415239 7.023466 8.351599 8.598675 7.793251 8.298864 6.863116 7.840959 4.131512 2.718738 2.481676 2.428291 2.737829 1.777614 0.000000 4.974963 5.084086 1.020095 3.290851 2.127672 2.911343 2.626138 3.399283 2.830299 4.303889 2.088140 3.817384 3.352244 4.575648 2.656104 5.224989 4.840796 5.813243 4.069828 6.061964 6.389774 6.731414 2.770701 2.638034 3.696242 4.382452 3.807799 2.311063 3.820012 0.000000 3.867854 2.397032 3.296915 1.022761 2.102227 2.921514 2.696098 3.830802 3.945901 2.751870 3.826906 2.078201 3.348509 4.568354 5.234197 2.639161 5.809681 4.828171 6.066724 4.052015 4.551545 4.747046 3.750908 3.227756 2.359384 3.844458 4.857582 4.666480 4.627152 4.133995 0.000000 5.989939 6.810267 2.722649 4.865364 4.144031 4.669088 5.048168 5.490963 5.232264 5.831008 2.176770 4.659956 3.461932 3.960884 1.096707 5.901059 3.450683 5.394628 2.191076 6.190665 7.292785 7.261370 4.014366 4.967435 6.062902 6.527573 5.623073 4.559123 6.227049 2.483236 5.864561 0.000000 4.677225 3.799264 4.848521 2.712745 4.132781 4.790717 5.074599 6.031215 6.329430 4.171113 4.658362 2.175604 3.459510 3.960532 5.900121 1.096235 5.394366 3.452083 6.191076 2.191508 4.753063 4.185831 5.293055 5.422682 4.799252 6.041823 6.942096 6.932140 7.078077 5.849683 2.462846 6.825861 0.000000 6.717960 7.792273 5.348441 5.892938 6.230576 6.739651 7.631924 8.173659 8.360721 7.034763 3.947652 4.682063 3.465592 2.188786 3.457814 4.945751 1.095585 2.754893 2.173019 4.145827 7.307334 6.390627 6.170769 7.677037 8.262535 8.925813 8.517017 8.126586 9.443099 5.922722 6.741023 4.355472 6.024914 0.000000 6.314715 6.986867 5.882625 5.354763 6.228453 6.770067 7.639807 8.313106 8.638676 6.579097 4.679897 3.951643 3.465711 2.189355 4.946059 3.459043 2.756096 1.095600 4.146766 2.173851 6.477585 5.262185 6.517622 7.793180 7.948966 8.796609 8.869900 8.728813 9.664121 6.747333 5.909213 6.025574 4.356816 2.538532 0.000000 6.968507 8.127118 4.633484 6.145131 5.909283 6.379912 7.103021 7.524370 7.501886 7.160016 3.433485 5.365398 3.926728 3.451108 2.176320 6.194358 2.164588 4.677841 1.096139 5.894102 7.961892 7.474809 5.632010 7.045270 7.988016 8.480505 7.668395 6.960757 8.552622 4.778600 7.140230 2.502121 7.271543 2.503199 4.858535 0.000000 5.873102 5.835541 6.129457 4.630496 5.900735 6.467041 7.121915 7.925262 8.303964 5.883367 5.362442 3.434520 3.924214 3.450227 6.193332 2.175494 4.677776 2.164811 5.894235 1.096289 5.719855 4.537551 6.602123 7.374596 7.076518 8.110039 8.679835 8.701848 9.190445 7.134328 4.758133 7.271273 2.502290 4.857919 2.503720 6.828790 0.000000 2.124589 2.341255 6.080480 4.725544 5.014450 4.020949 5.867789 4.823829 6.110911 2.530715 6.237341 4.859753 5.651997 6.327901 7.316843 4.827189 7.404260 6.271349 7.831729 5.580465 1.103862 2.198229 4.378322 6.858822 5.548449 4.449285 5.220507 6.839381 6.722049 6.759201 4.340588 7.952486 4.622577 8.081627 7.048692 8.775192 5.919995 0.000000 2.067869 3.667590 6.451058 5.680678 5.685733 4.411088 6.705810 5.233148 6.673757 3.228050 6.430118 5.623861 6.008208 6.496996 7.234964 5.756743 7.298321 6.587824 7.627685 6.243285 1.102485 2.197557 4.334317 7.710875 6.639622 5.099703 5.283440 7.186585 7.376291 7.010164 5.574239 7.793424 5.845045 7.887720 7.228851 8.427258 6.659565 1.810621 0.000000 3.432316 4.412948 7.019642 5.733019 6.325888 5.605838 7.541387 6.805107 7.994819 4.320812 6.647999 5.200933 5.714024 5.788707 7.498883 4.721167 6.767185 5.328900 7.540985 4.792916 2.168727 1.106180 5.612544 8.382944 7.383638 6.697651 7.153840 8.544264 8.788474 7.828499 5.580604 8.331218 4.732801 7.126548 5.765278 8.402265 4.847427 2.554149 2.550483 0.000000 2.711249 4.388020 5.852446 5.100270 5.466411 4.739607 6.856740 6.091154 7.225051 3.816770 5.307967 4.424303 4.527988 4.528761 5.965533 4.308584 5.296182 4.393985 5.950376 4.288467 2.183162 1.103323 4.447894 7.642767 6.961467 6.271209 6.333229 7.572095 8.149002 6.598561 5.265835 6.767160 4.715242 5.689118 4.852143 6.746595 4.677718 3.112953 2.540362 1.791775 0.000000 2.757793 3.378519 5.451077 4.029297 4.778642 4.388314 6.055573 5.752518 6.720260 3.260729 5.079526 3.419151 4.053160 4.287696 6.066581 2.977268 5.441029 3.910676 6.208898 3.264470 2.185451 1.103224 4.494597 6.798484 5.948723 5.766100 6.285909 7.252449 7.574460 6.339228 3.960674 6.950952 3.100389 5.952552 4.582567 7.173299 3.562338 2.542100 3.113632 1.793384 1.786538 0.000000 0.3764200 0.2721674 0.2020943 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= 253 253 254 254 255 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 13552 LenP2D= 43606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.89D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 254 254 254 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -956.200875012371 -956.231567430373 -0.030692418001 -956.471481038984 -0.239913608611 -955.738793474353 0.732687564631 -956.566518844539 -0.827725370185 -956.627749375717 -0.061230531179 -956.631455742107 -0.003706366390 -956.631854826027 -0.000399083920 -956.631885125003 -0.000030298976 -956.631903596946 -0.000018471943 -956.631904000976 -0.000000404029 -956.631904403260 -0.000000402285 -956.631904782672 -0.000000379412 -956.631904844526 -0.000000061855 -956.631904848789 -0.000000004263 -956.631904848982 -0.000000000193 -956.631904848997 -0.000000000015 -956.631904848971 0.000000000026 -956.631904849 18 9.526891204349e+02 -6.015161546925e+03 2.212607498981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06352307e+00 -9.18729610e-02 -6.37247456e-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 8 8 7 7 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 0.002988945 -0.004351516 -0.019174118 -0.011150785 0.010087722 0.067940884 0.010325079 0.002377890 0.018855568 0.008883008 -0.003641106 -0.009442713 0.005238342 0.006565601 -0.003801484 -0.011024455 -0.004393434 -0.006991291 -0.003678889 0.008366049 0.001286798 -0.009098405 -0.001661750 0.007242430 -0.012700474 0.006288942 -0.005352127 0.003667756 -0.002394273 -0.059595400 -0.018307103 0.004745775 0.003298525 -0.017808512 0.005747122 -0.007889010 -0.007848745 0.002964218 -0.001624417 0.008881204 -0.003024169 0.000885562 0.006711125 -0.001643078 -0.000846913 0.005296501 0.000234583 0.004687565 0.007411029 -0.001195758 0.012671293 0.009583234 -0.002404356 -0.011058180 -0.000323988 -0.000542221 -0.016069220 -0.003469136 0.000963974 0.015636038 -0.002220070 -0.010319593 -0.004481987 0.008956509 0.005792329 0.005201150 0.002383997 0.004767890 0.009670760 0.002371936 -0.002543387 -0.000692984 0.002250558 -0.005172092 0.000503947 0.002797379 0.000357665 -0.000914219 -0.000720460 -0.001057221 -0.000123387 0.000269267 -0.001394499 -0.001245523 -0.001293816 0.000025731 -0.000432981 -0.001593931 0.000822902 -0.001659481 0.002348132 0.001319349 -0.003350384 -0.005356867 0.000962841 -0.007234353 -0.005343402 0.001922804 0.004645395 0.006455953 -0.001686118 0.000373077 0.006384265 -0.001525466 0.000819590 0.002579944 -0.000836008 -0.002424122 0.002014818 -0.000589823 0.002845546 0.001392186 -0.002126558 0.001332504 0.002593972 -0.002905314 0.006140390 0.002149292 -0.006162758 0.002347298 -0.000211290 -0.001994502 -0.002945460 -0.001784102 -0.000748385 0.000965436 0.067940884 0.010171111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -956.648305737466 -956.648844908557 -0.000539171091 -956.648833295195 0.000011613362 -956.648848993676 -0.000015698481 -956.648818484414 0.000030509262 -956.648816815336 0.000001669078 -956.648819329302 -0.000002513967 -956.648819385959 -0.000000056657 -956.648819450560 -0.000000064600 -956.648819452044 -0.000000001484 -956.648819452265 -0.000000000221 -956.648819452358 -0.000000000093 -956.648819452398 -0.000000000040 -956.648819452 13 9.518854208194e+02 -5.934120625297e+03 2.172510587430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804360 -18.759896 -14.015363 -14.009899 -10.027134 -9.994650 -9.952234 -9.942965 -9.940820 -9.918604 -9.910134 -9.909327 -9.906486 -9.903181 -9.901360 -9.895428 -9.894781 -9.890775 -9.888513 -9.887380 -9.883805 -9.883283 -1.004126 -0.927853 -0.896829 -0.826869 -0.786183 -0.757485 -0.724011 -0.705943 -0.689942 -0.669523 -0.663253 -0.632364 -0.628567 -0.591056 -0.568421 -0.560432 -0.543595 -0.530917 -0.511877 -0.498148 -0.490131 -0.468861 -0.463017 -0.447217 -0.439689 -0.424797 -0.421556 -0.414970 -0.411371 -0.397754 -0.392190 -0.389357 -0.380484 -0.370075 -0.357202 -0.352693 -0.348280 -0.345340 -0.343080 -0.333863 -0.326906 -0.322654 -0.320492 -0.312379 -0.310274 -0.303842 -0.296124 -0.293551 -0.287541 -0.284045 -0.265386 -0.254770 -0.241211 -0.230566 -0.210042 -0.175730 -0.149821 -0.051094 -0.044547 -0.029518 0.019009 0.046353 0.053758 0.059309 0.069989 0.079132 0.089151 0.099620 0.102458 0.109318 0.112739 0.119189 0.122955 0.129237 0.136191 0.139435 0.140920 0.145687 0.153040 0.154893 0.159804 0.165988 0.167153 0.168117 0.170566 0.176228 0.189477 0.192669 0.193720 0.200727 0.204170 0.205000 0.211229 0.222908 0.228899 0.233835 0.239172 0.239968 0.247907 0.254391 0.263260 0.266683 0.271776 0.277185 0.283848 0.288580 0.292127 0.296712 0.300328 0.309633 0.314385 0.332201 0.334212 0.344195 0.347575 0.355156 0.360263 0.362340 0.367539 0.373494 0.376712 0.380315 0.387535 0.391613 0.396191 0.399928 0.401976 0.403647 0.412934 0.414907 0.420155 0.425383 0.434338 0.438712 0.450736 0.455763 0.463972 0.465850 0.479327 0.484733 0.494049 0.498347 0.508888 0.512395 0.521656 0.530721 0.543164 0.556773 0.568218 0.582519 0.599123 0.604763 0.619171 0.624428 0.633872 0.642421 0.656921 0.662499 0.699396 0.708575 0.721284 0.723597 0.744261 0.753089 0.767369 0.782584 0.820413 0.829348 0.845339 0.860981 0.874298 0.875979 0.892194 0.909464 0.922589 0.928257 0.944111 0.944969 0.965718 0.969754 0.974913 1.002722 1.002806 1.011902 1.013407 1.023651 1.051185 1.060619 1.082519 1.094279 1.102327 1.107451 1.122981 1.139039 1.148723 1.155175 1.169024 1.186311 1.193390 1.221181 1.228053 1.234562 1.259214 1.268934 1.277693 1.299398 1.308839 1.346977 1.401327 1.451666 1.480887 1.493983 1.576713 1.599596 1.692135 1.789489 22.290812 22.417060 22.503718 22.509370 22.520451 22.577109 22.605890 22.614560 22.627897 22.638660 22.645863 22.657185 22.675544 22.693638 22.712025 22.748884 22.778444 22.815094 31.544295 31.592542 41.510736 41.574397 29.115529 29.117102 22.045069 22.044886 15.956415 15.961594 15.959289 15.954640 15.954686 15.955494 15.958002 15.957582 15.955685 15.953750 15.951447 15.956093 15.956114 15.954837 15.954734 15.956549 15.954521 15.954555 2.481243 2.789194 1.744742 1.942252 1.458381 1.469929 1.554400 1.537570 1.617511 1.498161 1.616304 1.648681 1.648113 1.598584 1.422764 1.544676 1.525765 1.356362 1.540037 1.570995 1.384096 1.443019 1.354958 1.295876 1.291642 1.157001 1.330832 1.482151 1.540507 1.363071 1.370022 1.699900 1.370121 1.212092 1.315311 1.394422 1.351706 1.273263 1.267770 1.398108 1.344517 1.268925 1.370797 1.287179 1.302875 1.295184 1.252808 1.467115 1.904517 1.495698 1.250466 2.257855 1.419623 2.355509 1.167125 1.645521 1.466896 2.281820 1.528027 1.404979 1.593579 1.384177 1.932609 1.585500 1.410060 1.443824 1.389216 1.129792 1.168732 1.258951 1.130996 1.286717 1.277671 1.387549 1.551306 1.278994 1.313352 1.313039 1.285747 1.492283 1.361017 1.267262 1.444760 1.401557 1.340652 1.500055 1.520392 1.390756 1.371399 1.334267 1.374803 1.454069 1.780125 1.390217 1.191868 1.329986 1.621194 1.440334 1.369138 1.433922 1.339274 1.505315 1.511911 1.687564 1.540709 1.506933 1.649159 1.793093 1.493435 1.693797 1.757426 1.816889 1.622896 1.555104 1.836987 1.935427 1.635605 1.897683 1.838168 1.881066 1.884865 1.933254 1.932905 1.946592 1.764223 1.832880 2.114917 2.206766 2.030650 2.167371 2.082080 2.341571 2.199639 2.180106 2.022166 2.046035 1.958141 2.065612 1.843656 1.981856 2.106706 2.037317 2.481427 1.931675 2.064518 2.099954 2.049087 1.869596 2.140485 1.943974 2.293162 1.746562 2.077384 2.195015 2.168686 2.454763 3.133701 2.654863 2.225584 3.101981 2.521329 2.669735 2.394464 2.453123 2.442657 2.049403 2.534364 2.730795 2.719553 2.741190 2.830286 2.383295 2.824918 2.931428 2.952843 2.835602 2.823730 2.660937 2.970811 2.981197 2.930841 2.887956 2.938266 2.902354 2.879533 2.953005 2.715059 2.753091 2.837928 2.663885 2.668026 2.637540 2.710599 2.749762 2.747037 2.655158 2.883912 2.658327 2.822689 3.175731 2.905186 2.859240 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1.17436 0.81387 0.76432 0.32213 0.83413 0.78913 0.95710 -0.00839 0.16251 -0.12623 1.17420 0.81376 0.74162 0.49154 0.91067 0.84935 0.89237 -0.02700 0.21287 -0.03622 1.17436 0.81380 0.75727 0.43950 0.89863 0.77428 0.93105 -0.34685 0.16774 -0.09913 1.17428 0.81416 0.73971 0.54438 0.90653 0.83268 0.90448 0.12835 0.28485 0.13584 1.17428 0.81415 0.73957 0.55046 0.90529 0.82791 0.91088 0.12787 0.28151 0.15021 1.17433 0.81406 0.74536 0.55983 0.91923 0.80435 0.90426 0.20242 0.26164 0.11155 1.17433 0.81406 0.74497 0.56086 0.91855 0.80458 0.90503 0.20240 0.26275 0.11343 1.17442 0.81414 0.75503 0.52020 0.89918 0.76623 0.93674 0.01474 0.22486 0.10083 1.17442 0.81414 0.75474 0.51981 0.89965 0.76525 0.93714 0.01489 0.23626 0.09462 1.17444 0.81416 0.74929 0.61618 0.92464 0.83738 0.81285 0.08865 0.12750 0.12216 1.17422 0.81437 0.72680 0.68467 0.85471 0.93815 0.92643 0.10298 0.22566 0.21091 0.51304 0.19710 0.51242 0.22530 0.51117 0.27328 0.51260 0.24305 0.51488 0.25807 0.51592 0.29224 0.51400 0.24910 0.49943 0.21668 0.49342 0.19711 0.51564 0.26507 0.51503 0.25094 0.51605 0.25036 0.51604 0.24967 0.51688 0.26576 0.51686 0.26442 0.50917 0.25205 0.51582 0.26386 0.50706 0.28421 0.50818 0.25865 0.50799 0.23077 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 O O N N 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 -0.260453 -0.279620 -0.456184 -0.462517 0.296545 -0.237578 -0.522486 -0.476613 -0.433979 0.229624 0.328110 0.317061 -0.023154 0.489344 -0.465253 -0.482128 -0.497030 -0.500952 -0.206364 -0.210933 -0.267259 -0.658903 0.289861 0.262280 0.215545 0.244357 0.227050 0.191843 0.236907 0.283888 0.309465 0.219297 0.234024 0.233586 0.234285 0.217360 0.218722 0.238784 0.220323 0.208735 0.233169 0.261241 0.00000 -1.07004491e+00 -3.41029073e-01 -4.34377688e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7198 -0.8668 -1.1041 3.0606 -124.1806 -126.7513 -120.7338 -7.8579 7.0571 -6.1990 -0.2920 -2.8627 3.1548 -7.8579 7.0571 -6.1990 0.4973 -56.2611 8.5172 -28.8585 -5.8581 -10.4555 10.4938 3.5883 27.7180 1.0064 -3939.6001 -1826.3922 -1828.8995 -148.7630 90.7634 -58.9256 367.6721 88.8729 399.9733 -1045.2190 -996.4553 -628.4424 151.6355 19.4323 -40.5647 0 -956.6488195 5.184E-9 3.275E-5 -0.2171231,-2.1283681,2.3454912,-5.8421848,5.246759,-4.6087971 C01 [X(C18H20N2O2)] -1.0700449 -0.3410291 -0.4343777 @ 0.000070595 -0.000032836 0.000015633 0.000029430 -0.000037362 -0.000098126 -0.000013769 -0.000077884 0.000011430 -0.000056157 -0.000144129 0.000011572 0.000114289 0.000014756 -0.000004787 -0.000028379 0.000007637 -0.000046651 -0.000037024 0.000011344 -0.000037999 0.000029350 -0.000001546 0.000022505 -0.000042449 0.000024013 0.000027309 -0.000044486 0.000124054 0.000163372 -0.000018882 0.000032275 0.000026547 -0.000011624 0.000016280 0.000035136 -0.000004565 0.000006403 -0.000044909 -0.000003074 0.000006362 0.000006609 0.000003823 -0.000000733 -0.000020893 0.000001933 -0.000009881 -0.000015214 0.000000752 -0.000001881 0.000001212 0.000003034 0.000003900 0.000004225 -0.000015874 0.000003305 0.000000441 0.000011438 -0.000004758 -0.000006799 -0.000003470 0.000007899 -0.000020813 0.000005351 0.000012786 -0.000028842 0.000008100 0.000003839 -0.000005366 -0.000015412 0.000005274 -0.000021938 0.000018662 -0.000017398 0.000002836 -0.000005694 -0.000007829 -0.000007821 0.000000962 0.000008915 -0.000005170 -0.000031375 -0.000006590 0.000021439 -0.000003412 0.000009256 0.000024923 0.000019944 0.000007207 0.000014206 0.000026386 0.000052339 -0.000010128 -0.000009517 0.000000920 0.000001859 -0.000001040 -0.000005811 -0.000003708 -0.000004966 0.000000420 -0.000012360 -0.000001663 0.000002215 -0.000012693 -0.000007421 0.000002067 -0.000006256 0.000003311 0.000002077 -0.000007535 -0.000002419 0.000001291 0.000000802 -0.000004444 -0.000017354 0.000023727 0.000005506 -0.000001917 -0.000001998 0.000002827 -0.000001629 -0.000000846 0.000011425 0.000002706 0.000005071 276.2047999999998 AuxInfo=1/0/N:22,21,19,20,9,17,18,8,15,16,7,14,6,11,12,13,10,5,3,4,2,1/E:(3,4)(6,7)(9,10)(14,15)(19,20)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,21.1/rA:42OO1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s6;s7s8;s1s2s6;s3;s4;s11s12;s13;s11;s12;s14;s14;s15s17;s16s18;s1;s21;s6;s7;s7;s8;s8;s9;s9;s3;s4;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000261931 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:22,21,19,20,9,17,18,8,15,16,7,14,6,11,12,13,10,5,3,4,2,1/E:(3,4)(6,7)(9,10)(14,15)(19,20)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,21.1/rA:42OO1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s6;s7s8;s1s2s6;s3;s4;s11s12;s13;s11;s12;s14;s14;s15s17;s16s18;s1;s21;s6;s7;s7;s8;s8;s9;s9;s3;s4;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5945.inp" -scrdir="/scratch/" chk=000261931-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 000261931 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 16 16 14 14 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 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000284 0.000087 0.094066 0.026707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.617290e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1853.0758187435 260 608 260 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 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 0 276.2047999999998 AuxInfo=1/0/N:22,21,19,20,9,17,18,8,15,16,7,14,6,11,12,13,10,5,3,4,2,1/E:(3,4)(6,7)(9,10)(14,15)(19,20)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,21.1/rA:42OO1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s6;s7s8;s1s2s6;s3;s4;s11s12;s13;s11;s12;s14;s14;s15s17;s16s18;s1;s21;s6;s7;s7;s8;s8;s9;s9;s3;s4;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338304 0.000000 4.405573 4.440274 0.000000 3.804953 2.926717 2.373966 0.000000 3.639246 3.100087 1.470018 1.465032 0.000000 2.400909 2.459994 2.539176 2.611390 1.635047 0.000000 4.735089 3.648151 2.471350 2.493636 1.550965 2.498100 0.000000 3.491623 3.116272 3.427891 3.723735 2.543144 1.566592 2.419412 0.000000 4.797300 4.084287 3.098211 3.740828 2.450756 2.488417 1.541942 1.552084 0.000000 1.390867 1.260604 3.721097 2.833547 2.613138 1.512116 3.493395 2.539967 3.699892 0.000000 4.531138 5.003650 1.402138 2.813688 2.509516 3.327304 3.786037 4.532374 4.452324 4.201458 0.000000 3.924464 3.656877 2.797371 1.403875 2.500559 3.386214 3.796933 4.772503 4.941455 3.402615 2.486426 0.000000 4.286113 4.658672 2.430501 2.441354 2.885980 3.683832 4.307174 5.113066 5.233173 4.049994 1.439104 1.439554 0.000000 5.082900 5.759587 3.755276 3.765031 4.319389 4.958972 5.747258 6.443865 6.644279 5.146991 2.496177 2.499045 1.441335 0.000000 5.463456 6.279992 2.462538 4.220509 3.788130 4.395877 4.930893 5.479194 5.361660 5.353339 1.407337 3.772367 2.463891 2.864277 0.000000 4.441437 4.047348 4.205067 2.459638 3.779745 4.488489 4.951327 5.874125 6.156469 4.082611 3.771318 1.408421 2.462237 2.864411 4.924613 0.000000 5.929216 6.904034 4.252969 4.914171 5.163510 5.722963 6.552025 7.129725 7.271508 6.124268 2.852073 3.796841 2.473995 1.434984 2.463666 4.298297 0.000000 5.472725 5.988500 4.902609 4.259219 5.160767 5.758718 6.560839 7.288143 7.586904 5.599834 3.794439 2.856052 2.473504 1.434710 4.298010 2.465101 2.518160 0.000000 6.087600 7.113832 3.751371 5.080240 4.944338 5.485102 6.206670 6.715508 6.724051 6.202650 2.449352 4.269441 2.830657 2.457053 1.425387 5.120994 1.399346 3.785278 0.000000 5.189084 5.252033 5.064853 3.750949 4.936768 5.557252 6.222226 7.038731 7.370708 5.146387 4.266359 2.450820 2.828000 2.455987 5.119807 1.425099 3.784888 1.399897 4.911491 0.000000 1.499637 2.801403 5.728283 4.700828 4.881283 3.801475 5.943136 4.797994 6.123897 2.474238 5.712844 4.632617 5.166753 5.722553 6.653375 4.708474 6.669229 5.756988 7.074883 5.289018 0.000000 2.470827 3.668374 5.937004 4.791275 5.290235 4.570882 6.559104 5.844006 6.998177 3.381742 5.586345 4.285151 4.734037 4.938387 6.453771 4.028323 5.916887 4.687707 6.588510 4.244464 1.530212 0.000000 2.388671 3.312480 2.514688 3.229674 2.240353 1.101786 3.301460 2.220751 3.111685 2.134877 2.994382 3.643996 3.528306 4.645010 3.794497 4.793111 5.183127 5.588800 4.826386 5.640948 3.882485 4.536150 0.000000 5.704869 4.634519 2.604357 2.910955 2.197194 3.464972 1.102217 3.428439 2.243253 4.504308 3.880771 4.095850 4.488797 5.882712 4.916987 5.254099 6.605648 6.738681 6.195274 6.465369 6.911337 7.393435 4.121948 0.000000 4.815452 3.216259 3.392590 2.597682 2.173318 2.899484 1.106828 2.740643 2.174188 3.451605 4.585242 4.000892 4.826020 6.242529 5.838617 4.918904 7.212617 6.853867 7.033495 6.292372 5.826013 6.493559 3.897589 1.790683 0.000000 3.601039 2.702595 4.289642 4.026735 3.142055 2.196423 2.827757 1.105541 2.177612 2.537726 5.373150 5.158334 5.747176 7.074836 6.431749 6.078954 7.901314 7.756526 7.619252 7.322730 4.662928 5.843641 3.039797 3.885786 2.702683 0.000000 3.742465 3.902125 4.017759 4.672746 3.423204 2.225162 3.397394 1.103331 2.229189 3.148566 5.016942 5.582781 5.728879 6.973341 5.748974 6.707866 7.500603 7.896282 6.967823 7.773757 5.067138 6.204234 2.407118 4.313688 3.816118 1.785448 0.000000 5.272484 4.951608 2.924027 4.245460 2.829471 2.940422 2.200790 2.207142 1.108695 4.357889 4.238475 5.279618 5.276191 6.624510 4.891623 6.603435 7.041036 7.722961 6.301086 7.701570 6.699266 7.497942 3.203455 2.539772 3.098768 3.083790 2.478766 0.000000 5.622057 4.653323 4.141594 4.589706 3.437918 3.448217 2.216011 2.217693 1.103467 4.472764 5.519090 5.878250 6.273996 7.698839 6.415239 7.023465 8.351599 8.598675 7.793250 8.298863 6.863115 7.840958 4.131512 2.718738 2.481676 2.428292 2.737829 1.777614 0.000000 4.974963 5.084086 1.020096 3.290851 2.127672 2.911344 2.626139 3.399283 2.830299 4.303889 2.088140 3.817383 3.352244 4.575648 2.656104 5.224989 4.840796 5.813243 4.069828 6.061964 6.389774 6.731414 2.770701 2.638034 3.696242 4.382453 3.807799 2.311063 3.820012 0.000000 3.867854 2.397033 3.296915 1.022761 2.102227 2.921514 2.696098 3.830802 3.945901 2.751870 3.826906 2.078201 3.348509 4.568354 5.234198 2.639161 5.809681 4.828171 6.066724 4.052014 4.551544 4.747046 3.750908 3.227756 2.359384 3.844458 4.857582 4.666480 4.627152 4.133995 0.000000 5.989939 6.810268 2.722649 4.865365 4.144032 4.669089 5.048169 5.490963 5.232264 5.831009 2.176771 4.659957 3.461933 3.960884 1.096707 5.901060 3.450683 5.394628 2.191076 6.190665 7.292786 7.261371 4.014366 4.967436 6.062902 6.527574 5.623073 4.559124 6.227049 2.483237 5.864561 0.000000 4.677225 3.799265 4.848521 2.712745 4.132780 4.790717 5.074599 6.031215 6.329429 4.171113 4.658361 2.175604 3.459510 3.960532 5.900121 1.096235 5.394366 3.452083 6.191077 2.191508 4.753063 4.185832 5.293055 5.422682 4.799252 6.041823 6.942096 6.932140 7.078076 5.849682 2.462845 6.825862 0.000000 6.717959 7.792272 5.348440 5.892938 6.230575 6.739651 7.631923 8.173658 8.360720 7.034762 3.947652 4.682063 3.465592 2.188785 3.457814 4.945750 1.095584 2.754892 2.173019 4.145826 7.307334 6.390627 6.170768 7.677037 8.262534 8.925813 8.517017 8.126586 9.443098 5.922721 6.741022 4.355472 6.024913 0.000000 6.314715 6.986868 5.882625 5.354764 6.228452 6.770067 7.639807 8.313106 8.638675 6.579096 4.679896 3.951643 3.465711 2.189355 4.946059 3.459043 2.756096 1.095599 4.146766 2.173851 6.477585 5.262185 6.517621 7.793180 7.948966 8.796609 8.869900 8.728812 9.664121 6.747333 5.909213 6.025574 4.356816 2.538531 0.000000 6.968507 8.127117 4.633484 6.145131 5.909283 6.379912 7.103021 7.524369 7.501886 7.160016 3.433485 5.365398 3.926728 3.451107 2.176320 6.194358 2.164587 4.677840 1.096138 5.894102 7.961892 7.474809 5.632010 7.045270 7.988015 8.480505 7.668395 6.960756 8.552622 4.778600 7.140230 2.502120 7.271542 2.503199 4.858534 0.000000 5.873102 5.835542 6.129457 4.630496 5.900735 6.467041 7.121916 7.925262 8.303964 5.883367 5.362442 3.434520 3.924214 3.450228 6.193331 2.175494 4.677776 2.164811 5.894235 1.096289 5.719855 4.537551 6.602124 7.374596 7.076519 8.110039 8.679835 8.701848 9.190445 7.134328 4.758133 7.271274 2.502290 4.857918 2.503720 6.828789 0.000000 2.124589 2.341255 6.080480 4.725544 5.014450 4.020948 5.867789 4.823828 6.110911 2.530714 6.237341 4.859753 5.651997 6.327901 7.316843 4.827189 7.404260 6.271349 7.831730 5.580465 1.103862 2.198229 4.378322 6.858821 5.548449 4.449284 5.220506 6.839381 6.722048 6.759201 4.340588 7.952487 4.622578 8.081627 7.048692 8.775192 5.919995 0.000000 2.067869 3.667589 6.451058 5.680679 5.685733 4.411087 6.705810 5.233147 6.673757 3.228050 6.430118 5.623861 6.008208 6.496996 7.234964 5.756743 7.298321 6.587824 7.627685 6.243285 1.102485 2.197556 4.334318 7.710874 6.639622 5.099703 5.283439 7.186585 7.376291 7.010164 5.574239 7.793424 5.845045 7.887719 7.228851 8.427257 6.659565 1.810621 0.000000 3.432317 4.412949 7.019642 5.733020 6.325888 5.605838 7.541388 6.805107 7.994819 4.320812 6.647999 5.200933 5.714024 5.788707 7.498884 4.721167 6.767185 5.328900 7.540986 4.792916 2.168728 1.106180 5.612544 8.382945 7.383639 6.697652 7.153841 8.544264 8.788474 7.828499 5.580604 8.331218 4.732801 7.126547 5.765278 8.402265 4.847427 2.554150 2.550483 0.000000 2.711249 4.388021 5.852445 5.100270 5.466411 4.739607 6.856740 6.091153 7.225051 3.816770 5.307967 4.424304 4.527988 4.528761 5.965533 4.308584 5.296182 4.393985 5.950376 4.288467 2.183162 1.103323 4.447894 7.642767 6.961467 6.271209 6.333228 7.572095 8.149002 6.598561 5.265835 6.767161 4.715243 5.689118 4.852143 6.746595 4.677718 3.112953 2.540362 1.791775 0.000000 2.757793 3.378520 5.451077 4.029297 4.778642 4.388313 6.055573 5.752517 6.720260 3.260729 5.079526 3.419151 4.053159 4.287695 6.066581 2.977268 5.441029 3.910676 6.208898 3.264470 2.185452 1.103225 4.494597 6.798483 5.948723 5.766100 6.285909 7.252449 7.574460 6.339228 3.960674 6.950953 3.100389 5.952551 4.582567 7.173298 3.562337 2.542100 3.113632 1.793384 1.786539 0.000000 C18H20N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:22,21,19,20,9,17,18,8,15,16,7,14,6,11,12,13,10,5,3,4,2,1/E:(3,4)(6,7)(9,10)(14,15)(19,20)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,21.1/rA:42OO1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s6;s7s8;s1s2s6;s3;s4;s11s12;s13;s11;s12;s14;s14;s15s17;s16s18;s1;s21;s6;s7;s7;s8;s8;s9;s9;s3;s4;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3764200 0.2721674 0.2020943 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 13552 LenP2D= 43606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.89D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 254 254 254 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -956.235087778482 -956.371215657561 -0.136127879079 -956.440696568997 -0.069480911436 -955.787921227539 0.652775341458 -956.590237574983 -0.802316347445 -956.639781466885 -0.049543891902 -956.647600910003 -0.007819443118 -956.648460531116 -0.000859621113 -956.648517581620 -0.000057050504 -956.648521968810 -0.000004387190 -956.648733660322 -0.000211691513 -956.648733913589 -0.000000253267 -956.648734023145 -0.000000109556 -956.648734327369 -0.000000304224 -956.648734384723 -0.000000057354 -956.648734385943 -0.000000001220 -956.648734386029 -0.000000000086 -956.648734386056 -0.000000000027 -956.648734386039 0.000000000017 -956.648734386 19 9.518857678129e+02 -5.934120913602e+03 2.172510592659e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541399. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 5.91D+02 1.73D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.69D+02 2.87D+00. 126 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 7.35D-01 6.79D-02. 126 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 3.00D-04 1.74D-03. 79 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 4.23D-08 1.68D-05. 6 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 4.64D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 2.34D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 591 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.825 -21.414 223.984 23.572 34.276 171.124 476.538 -57.131 428.786 90.522 115.738 362.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5063.400S Thu Mar 8 05:28:43 2018 -18.80433 -18.75988 -14.01536 -14.00990 -10.02711 -9.99465 -9.95223 -9.94297 -9.94082 -9.91861 -9.91013 -9.90933 -9.90648 -9.90319 -9.90137 -9.89543 -9.89479 -9.89078 -9.88852 -9.88738 -9.88381 -9.88329 -1.00412 -0.92784 -0.89683 -0.82687 -0.78618 -0.75748 -0.72402 -0.70594 -0.68994 -0.66952 -0.66326 -0.63237 -0.62857 -0.59105 -0.56842 -0.56044 -0.54360 -0.53092 -0.51188 -0.49814 -0.49013 -0.46886 -0.46302 -0.44722 -0.43969 -0.42480 -0.42155 -0.41497 -0.41138 -0.39775 -0.39219 -0.38935 -0.38049 -0.37007 -0.35720 -0.35270 -0.34828 -0.34534 -0.34308 -0.33386 -0.32691 -0.32266 -0.32049 -0.31238 -0.31027 -0.30384 -0.29613 -0.29355 -0.28753 -0.28405 -0.26539 -0.25476 -0.24121 -0.23055 -0.21005 -0.17573 -0.14982 -0.05108 -0.04455 -0.02952 0.01900 0.04635 0.05377 0.05931 0.06999 0.07914 0.08915 0.09960 0.10247 0.10932 0.11274 0.11919 0.12296 0.12922 0.13619 0.13943 0.14092 0.14568 0.15303 0.15490 0.15980 0.16599 0.16714 0.16811 0.17056 0.17622 0.18949 0.19267 0.19372 0.20071 0.20415 0.20499 0.21124 0.22291 0.22891 0.23385 0.23916 0.23998 0.24786 0.25440 0.26325 0.26667 0.27176 0.27718 0.28384 0.28857 0.29212 0.29671 0.30032 0.30961 0.31442 0.33218 0.33419 0.34420 0.34758 0.35516 0.36024 0.36237 0.36754 0.37349 0.37668 0.38031 0.38754 0.39160 0.39618 0.39992 0.40195 0.40365 0.41294 0.41490 0.42016 0.42537 0.43439 0.43878 0.45072 0.45576 0.46398 0.46585 0.47930 0.48476 0.49406 0.49833 0.50891 0.51240 0.52163 0.53072 0.54315 0.55675 0.56823 0.58255 0.59912 0.60468 0.61916 0.62446 0.63388 0.64243 0.65690 0.66248 0.69944 0.70856 0.72128 0.72362 0.74424 0.75307 0.76740 0.78256 0.82042 0.82935 0.84535 0.86099 0.87430 0.87598 0.89222 0.90944 0.92260 0.92824 0.94408 0.94501 0.96573 0.96976 0.97492 1.00270 1.00282 1.01191 1.01340 1.02363 1.05114 1.06062 1.08251 1.09426 1.10231 1.10744 1.12297 1.13904 1.14872 1.15519 1.16902 1.18630 1.19338 1.22117 1.22806 1.23454 1.25918 1.26891 1.27769 1.29937 1.30884 1.34696 1.40132 1.45164 1.48091 1.49396 1.57672 1.59960 1.69211 1.78951 22.29081 22.41707 22.50372 22.50937 22.52046 22.57710 22.60589 22.61456 22.62790 22.63866 22.64586 22.65719 22.67554 22.69364 22.71202 22.74888 22.77844 22.81509 31.54430 31.59254 41.51076 41.57442 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 O O N N 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 -0.260554 -0.279688 -0.456190 -0.462819 0.297083 -0.237821 -0.522670 -0.476599 -0.433873 0.229963 0.327934 0.317385 -0.023392 0.489457 -0.465065 -0.482156 -0.497120 -0.500992 -0.206330 -0.210932 -0.267337 -0.658977 0.289907 0.262272 0.215517 0.244355 0.227056 0.191810 0.236898 0.283903 0.309425 0.219292 0.233946 0.233604 0.234306 0.217354 0.218725 0.238795 0.220338 0.208759 0.233194 0.261238 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 N N C C C C C C C C C C C C C C C C C C -0.260554 -0.279688 -0.172287 -0.153394 0.297083 0.052087 -0.044881 -0.005188 -0.005165 0.229963 0.327934 0.317385 -0.023392 0.489457 -0.245773 -0.248210 -0.263517 -0.266687 0.011024 0.007793 0.191796 0.044214 0.00000 1.04572387e+00 -2.18075845e-01 -5.54935537e-01 2.52824906e+02 -2.14138619e+01 2.23984007e+02 2.35717334e+01 3.42756828e+01 1.71124442e+02 -17.8744 -13.1865 -10.2674 -0.0008 -0.0006 0.0005 4.1911 18.6292 42.1737 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.8058 17.5459 42.1097 46.9296 63.1313 89.6004 146.9199 159.5668 181.4298 197.2366 222.5703 238.5014 244.8218 257.7420 293.6972 315.9579 330.4914 342.7171 417.4913 421.2114 433.2062 443.0746 468.5550 476.9345 495.7743 500.6270 529.0902 541.0209 566.2325 596.2933 633.8830 639.9673 642.1908 673.4980 682.9526 729.5429 752.3621 760.1135 779.6688 786.3578 799.4344 819.9359 823.1362 828.9555 849.0546 852.0763 880.1481 886.7804 903.7075 920.3006 958.1736 967.5678 970.8016 981.4773 1012.9422 1035.6962 1037.9373 1046.1015 1068.3762 1077.3630 1097.1655 1097.8047 1117.2040 1130.7392 1153.6896 1157.8984 1167.7322 1179.5776 1198.5630 1206.6525 1228.5121 1232.1058 1269.9859 1272.8422 1286.9955 1296.7168 1304.0706 1306.5301 1313.1145 1325.5791 1355.8416 1371.2024 1394.5819 1411.9407 1418.7356 1442.0138 1449.2917 1453.4467 1460.2573 1461.9980 1464.6908 1469.6569 1483.8562 1485.0362 1503.8190 1530.8538 1592.0067 1607.2839 1613.9225 1631.8591 2980.6119 2991.3101 3004.0357 3007.1932 3027.5880 3057.0884 3066.2709 3081.2199 3088.0266 3089.0474 3090.1448 3114.8178 3116.4712 3118.0670 3131.0651 3133.0787 3152.1218 3154.4776 3527.4338 3559.5264 2.9654 3.9984 4.0088 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