Gaussian 09 GINC-KIMIK2072 CBGUSER 000154062 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.1714999999998 0 1 AuxInfo=1/0/N:20,21,18,19,13,12,17,11,14,15,16,10,9,7,8,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3/rA:41OOOONNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s5s7;s3s7;s4s9;s1s10;s5;s12;s13;s14;s6s15;s6s14;s15;s16;s18;s19s20;s7;s8;s9;s10;s11;s11;s5;s12;s12;s13;s13;s2;s3;s4;s17;s6;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31100.inp" -scrdir="/scratch/" chk=000154062.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 8 11 7 33 9 34 10 35 8 12 28 16 17 37 8 9 22 23 10 24 11 25 26 27 13 29 30 14 31 32 15 17 16 18 19 36 20 38 21 39 21 40 41 1.4276 1.4231 1.4272 0.9725 1.4286 0.9726 1.4235 0.9724 1.4483 1.454 1.0195 1.3766 1.3692 1.0106 1.5331 1.5319 1.098 1.0992 1.5267 1.0971 1.5216 1.0964 1.0973 1.0955 1.5307 1.0978 1.097 1.5005 1.0982 1.0977 1.4091 1.3623 1.3964 1.4091 1.3995 1.081 1.3995 1.0862 1.3978 1.0848 1.3935 1.0868 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 9 10 8 8 12 16 16 17 2 2 2 8 8 9 1 1 1 5 5 7 3 3 3 7 7 10 4 4 4 9 9 11 1 1 1 10 10 26 5 5 5 13 13 29 12 12 12 14 14 31 13 13 15 14 14 16 6 6 15 6 6 14 15 15 20 16 16 21 18 18 21 19 19 20 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 33 34 35 12 28 28 17 37 37 8 9 22 9 22 22 5 7 23 7 23 23 7 10 24 10 24 24 9 11 25 11 25 25 10 26 27 26 27 27 13 29 30 29 30 30 14 31 32 31 32 32 15 17 17 16 18 18 15 19 19 14 36 36 20 38 38 21 39 39 21 40 40 20 41 41 112.3689 107.3671 107.4002 108.0545 110.6845 110.1367 109.9674 110.1734 124.8716 124.955 108.5732 109.0735 107.8065 111.2778 110.7123 109.3152 109.1574 110.7867 109.1596 109.4739 108.8466 109.3862 109.4382 108.0953 106.4395 111.1622 110.3211 111.2331 109.07 109.5606 107.5656 110.6729 109.7061 110.2024 110.5758 109.9752 108.2153 111.8271 109.8631 106.2324 111.0902 110.2013 111.0055 109.3383 107.9225 107.1695 112.1426 109.7567 109.9807 109.1063 109.4818 106.1925 125.7674 124.9466 109.2861 106.2985 134.9259 118.7756 107.122 130.2186 122.6594 107.12 120.6022 132.2778 119.191 120.9849 119.824 117.5499 121.4626 120.9876 120.7882 119.5219 119.6899 121.0358 119.4035 119.5606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 33 33 33 34 34 34 35 35 35 12 12 12 28 28 28 8 8 8 28 28 28 17 17 37 37 16 16 37 37 2 2 2 9 9 9 22 22 22 2 2 2 8 8 8 22 22 22 3 3 3 7 7 7 24 24 24 4 4 4 9 9 9 25 25 25 5 5 5 29 29 29 30 30 30 12 12 31 31 32 32 13 13 17 17 13 13 15 15 14 14 18 18 14 14 16 16 6 6 15 15 15 15 38 38 16 16 39 39 18 18 40 40 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 11 11 11 7 7 7 9 9 9 10 10 10 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 7 23 10 26 27 8 9 22 7 10 24 9 11 25 1 7 23 1 7 23 13 29 30 13 29 30 15 19 15 19 14 36 14 36 1 5 23 1 5 23 1 5 23 3 10 24 3 10 24 3 10 24 4 11 25 4 11 25 4 11 25 1 26 27 1 26 27 1 26 27 14 31 32 14 31 32 14 31 32 15 17 15 17 15 17 16 18 16 18 6 36 6 36 6 19 6 19 20 38 20 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 41 178.1242 -61.254 59.2604 63.1186 -60.8687 -176.5098 -178.5296 -57.1136 61.4833 179.2684 58.0658 -61.5158 -61.8107 59.4705 179.2648 -58.1387 -179.5606 60.9199 -179.9565 58.6216 -60.8979 178.0812 -60.5803 57.9892 -60.0016 61.3369 179.9064 -0.0024 179.9957 179.9938 -0.0082 0.0037 179.9722 -179.9924 -0.0239 173.2067 -66.3597 52.8271 53.1531 173.5867 -67.2265 -68.6324 51.8012 170.988 72.6378 -168.0343 -44.152 -167.6051 -48.2772 75.6051 -45.0111 74.3168 -161.8009 -69.5084 169.89 48.0727 170.3646 49.763 -72.0543 47.0026 -73.5989 164.5838 -176.8021 -53.8852 63.8162 -56.4929 66.4239 -175.8747 65.0323 -172.0509 -54.3495 -179.0148 59.5427 -56.9366 59.1423 -62.3002 -178.7795 -57.1091 -178.5516 64.9691 90.0243 -90.0057 -148.1607 31.8094 -32.3379 147.6322 179.9762 -0.038 0.0022 179.988 -179.9779 0.0588 -0.0036 -179.967 0.0001 -179.9981 -179.9884 0.0133 -179.9899 -0.0711 -0.0054 179.9134 179.9849 0.0005 -0.0173 179.9983 0.0023 179.9728 -179.9175 0.053 0.0137 -179.9906 179.9982 -0.0061 -0.0066 179.9977 -179.977 0.0272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 11400 LenP2D= 35962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.05D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00177 0.00342 0.00378 0.00551 0.00695 0.00883 0.01241 0.01342 0.01394 0.01465 0.01581 0.01984 0.02013 0.02046 0.02053 0.02089 0.02106 0.02131 0.02138 0.02149 0.02210 0.02366 0.02959 0.03360 0.03553 0.04101 0.04573 0.04682 0.04787 0.04892 0.05260 0.05321 0.05532 0.05588 0.05775 0.05984 0.06359 0.06797 0.07052 0.07312 0.08800 0.09171 0.09280 0.10200 0.10822 0.11384 0.12039 0.12789 0.13066 0.14227 0.15831 0.15907 0.15956 0.15996 0.16000 0.16000 0.16003 0.16024 0.16393 0.16527 0.17208 0.17511 0.20056 0.21417 0.21777 0.21826 0.22039 0.22139 0.22550 0.23399 0.23960 0.24639 0.24960 0.28082 0.28854 0.28905 0.29367 0.30037 0.32136 0.32275 0.33808 0.33901 0.33946 0.33962 0.33970 0.34027 0.34120 0.34139 0.34224 0.34654 0.35168 0.35215 0.35307 0.35492 0.35934 0.36977 0.38375 0.39118 0.39927 0.41084 0.41550 0.41837 0.42101 0.42902 0.44260 0.44749 0.45511 0.45895 0.45911 0.46473 0.47866 0.51065 0.52595 0.52904 0.52960 0.54799 RFO step: Lambda=-8.34549553D-09. 1 2 0.00044525 0.00000019 0.00000098 0.00000098 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 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 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 2.88193 2.77487 2.77132 1.87674 2.77246 1.87534 2.79586 1.87629 2.67539 2.77613 1.93146 2.64525 2.65528 1.92207 2.91235 2.89785 2.09966 2.11686 2.90625 2.10910 2.91872 2.08396 2.11292 2.08143 2.93249 2.10652 2.08649 2.85062 2.09488 2.09191 2.75105 2.63523 2.72288 2.68564 2.66957 2.05781 2.66141 2.07136 2.66427 2.07118 2.69702 2.07071 2.07092 1.93739 1.86541 1.88036 1.89901 2.09506 2.01455 2.03774 1.90436 2.19014 2.18861 1.89645 1.93917 1.92768 1.91319 1.89361 1.89323 1.90370 1.86507 1.83542 1.95094 1.98164 1.91977 1.86026 1.95138 1.91387 1.93864 1.89844 1.90039 1.91795 1.97802 1.81459 1.91460 1.91376 1.92235 1.91979 1.93507 1.85342 1.91442 1.93778 1.90274 1.93632 1.96414 1.88360 1.90129 1.90435 1.87225 1.96902 1.90032 1.87607 1.91694 1.93541 1.86246 2.20713 2.21862 1.85732 1.87743 2.33095 2.07476 1.86836 2.27769 2.13711 1.91731 2.11152 2.25435 2.07621 2.10531 2.10164 2.04888 2.12467 2.10964 2.11433 2.08995 2.07891 2.11508 2.08450 2.08360 3.04956 -1.12177 0.91837 1.09538 -1.02511 -3.08963 -2.95970 -0.85350 1.24832 2.91689 0.79539 -1.31418 -1.29364 0.85525 2.94243 -1.43544 2.78918 0.60490 2.25974 0.20117 -1.98310 2.74047 -1.40739 0.65503 -0.96179 1.17354 -3.04723 -0.00064 3.13492 -3.12988 0.00568 0.00153 -3.13661 3.13078 -0.00736 -3.10799 -1.02646 1.19168 1.05302 3.13456 -0.93049 -1.01155 1.06999 -2.99507 1.05343 -3.10017 -1.00885 -3.13345 -1.00388 1.08745 -1.06864 1.06094 -3.13092 -1.07542 3.02204 0.90882 3.13213 0.94641 -1.16681 1.04197 -1.14375 3.02621 -3.13597 -1.00319 1.10088 -0.98522 1.14756 -3.03156 1.12282 -3.02759 -0.92352 -3.09649 1.05389 -0.95741 1.01525 -1.11756 -3.12886 -1.02353 3.12686 1.11555 1.24638 -1.87667 -2.91338 0.24676 -0.85912 2.30101 -3.12486 0.02792 0.00132 -3.12908 3.12431 -0.02110 -0.00174 3.13603 -0.00042 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0.00002 -0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00004 -0.00003 0.00000 -0.00020 0.00001 0.00004 0.00000 0.00005 -0.00002 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00006 -0.00006 -0.00002 0.00006 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00003 0.00005 -0.00004 -0.00009 -0.00012 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00004 0.00000 0.00001 -0.00009 0.00008 -0.00005 -0.00004 -0.00001 -0.00001 -0.00003 0.00001 0.00007 0.00009 -0.00015 -0.00005 0.00009 0.00001 0.00001 0.00006 -0.00002 -0.00002 -0.00002 -0.00007 0.00006 -0.00006 0.00005 -0.00004 0.00000 0.00005 0.00000 0.00007 -0.00008 -0.00001 -0.00004 0.00008 -0.00003 0.00011 -0.00009 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00006 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00013 -0.00018 -0.00005 -0.00006 -0.00011 -0.00064 -0.00065 -0.00064 0.00027 0.00033 0.00025 0.00051 0.00058 0.00048 0.00066 0.00068 0.00075 0.00110 0.00112 0.00118 0.00018 0.00018 0.00018 -0.00029 -0.00030 -0.00029 0.00010 0.00002 0.00033 0.00025 -0.00003 -0.00006 -0.00026 -0.00029 0.00016 0.00017 0.00017 0.00017 0.00018 0.00018 0.00016 0.00016 0.00017 0.00016 0.00012 0.00020 0.00013 0.00008 0.00016 0.00015 0.00011 0.00019 -0.00039 -0.00032 -0.00039 -0.00032 -0.00025 -0.00032 -0.00036 -0.00029 -0.00037 0.00012 0.00012 0.00014 0.00019 0.00019 0.00022 0.00027 0.00027 0.00029 -0.00026 -0.00021 -0.00013 -0.00029 -0.00023 -0.00015 -0.00032 -0.00026 -0.00018 -0.00070 -0.00076 -0.00078 -0.00084 -0.00079 -0.00085 0.00007 0.00005 0.00012 0.00010 0.00000 0.00003 -0.00006 -0.00002 -0.00014 -0.00006 -0.00012 -0.00005 0.00007 0.00006 0.00005 0.00004 0.00011 0.00006 0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00005 0.00002 0.00000 0.00004 -0.00002 0.00001 2.88172 2.77488 2.77136 1.87674 2.77252 1.87532 2.79590 1.87629 2.67542 2.77612 1.93146 2.64525 2.65525 1.92207 2.91235 2.89786 2.09965 2.11693 2.90620 2.10908 2.91878 2.08395 2.11291 2.08141 2.93250 2.10652 2.08649 2.85059 2.09488 2.09191 2.75106 2.63523 2.72287 2.68564 2.66957 2.05781 2.66140 2.07136 2.66426 2.07118 2.69703 2.07071 2.07092 1.93732 1.86538 1.88040 1.89898 2.09497 2.01443 2.03773 1.90434 2.19015 2.18862 1.89641 1.93917 1.92768 1.91321 1.89362 1.89323 1.90374 1.86508 1.83543 1.95086 1.98172 1.91972 1.86022 1.95138 1.91386 1.93861 1.89845 1.90046 1.91804 1.97787 1.81454 1.91469 1.91378 1.92236 1.91985 1.93505 1.85340 1.91440 1.93771 1.90281 1.93627 1.96419 1.88356 1.90129 1.90440 1.87225 1.96909 1.90024 1.87606 1.91691 1.93549 1.86243 2.20724 2.21853 1.85730 1.87742 2.33096 2.07476 1.86838 2.27768 2.13711 1.91733 2.11155 2.25429 2.07621 2.10530 2.10165 2.04888 2.12467 2.10963 2.11432 2.08997 2.07890 2.11508 2.08451 2.08359 3.04951 -1.12190 0.91819 1.09533 -1.02517 -3.08974 -2.96035 -0.85414 1.24768 2.91716 0.79572 -1.31393 -1.29314 0.85583 2.94291 -1.43478 2.78986 0.60565 2.26083 0.20229 -1.98191 2.74066 -1.40722 0.65521 -0.96207 1.17324 -3.04752 -0.00054 3.13494 -3.12955 0.00593 0.00150 -3.13667 3.13052 -0.00765 -3.10783 -1.02629 1.19185 1.05320 3.13474 -0.93031 -1.01139 1.07015 -2.99490 1.05360 -3.10006 -1.00865 -3.13332 -1.00379 1.08761 -1.06849 1.06104 -3.13074 -1.07581 3.02173 0.90843 3.13182 0.94617 -1.16713 1.04161 -1.14404 3.02585 -3.13585 -1.00306 1.10103 -0.98504 1.14775 -3.03135 1.12308 -3.02732 -0.92323 -3.09676 1.05368 -0.95754 1.01496 -1.11779 -3.12901 -1.02384 3.12660 1.11538 1.24568 -1.87744 -2.91416 0.24591 -0.85991 2.30016 -3.12479 0.02797 0.00144 -3.12898 3.12431 -0.02107 -0.00180 3.13601 -0.00056 -3.13664 3.13179 -0.00429 3.13293 -0.00187 0.00350 -3.13130 -3.13345 0.00622 0.00122 3.14088 0.00015 -3.13931 3.13496 -0.00450 0.00257 3.14131 -3.13711 0.00162 -0.00332 3.14113 3.13615 -0.00258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002721 0.000445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.254018e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 8 11 7 33 9 34 10 35 8 12 28 16 17 37 8 9 22 23 10 24 11 25 26 27 13 29 30 14 31 32 15 17 16 18 19 36 20 38 21 39 21 40 41 1.525 1.4684 1.4665 0.9931 1.4671 0.9924 1.4795 0.9929 1.4158 1.4691 1.0221 1.3998 1.4051 1.0171 1.5412 1.5335 1.1111 1.1202 1.5379 1.1161 1.5445 1.1028 1.1181 1.1014 1.5518 1.1147 1.1041 1.5085 1.1086 1.107 1.4558 1.3945 1.4409 1.4212 1.4127 1.0889 1.4084 1.0961 1.4099 1.096 1.4272 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 9 10 8 8 12 16 16 17 2 2 2 8 8 9 1 1 1 5 5 7 3 3 3 7 7 10 4 4 4 9 9 11 1 1 1 10 10 26 5 5 5 13 13 29 12 12 12 14 14 31 13 13 15 14 14 16 6 6 15 6 6 14 15 15 20 16 16 21 18 18 21 19 19 20 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 33 34 35 12 28 28 17 37 37 8 9 22 9 22 22 5 7 23 7 23 23 7 10 24 10 24 24 9 11 25 11 25 25 10 26 27 26 27 27 13 29 30 29 30 30 14 31 32 31 32 32 15 17 17 16 18 18 15 19 19 14 36 36 20 38 38 21 39 39 21 40 40 20 41 41 111.0045 106.8803 107.7365 108.8054 120.0381 115.4252 116.754 109.1116 125.486 125.3983 108.6584 111.1063 110.4477 109.6179 108.4959 108.4739 109.074 106.8609 105.1617 111.7807 113.5396 109.9946 106.5849 111.806 109.657 111.0759 108.7724 108.8842 109.8905 113.332 103.9681 109.6982 109.6506 110.1424 109.996 110.8711 106.1932 109.688 111.0268 109.0191 110.9432 112.5369 107.9222 108.9359 109.1115 107.2719 112.8167 108.8801 107.4909 109.8328 110.8908 106.7111 126.4593 127.1176 106.4165 107.5686 133.5537 118.8748 107.0494 130.5022 122.4475 109.8538 120.9811 129.1648 118.958 120.6256 120.4153 117.392 121.7345 120.8734 121.142 119.7452 119.1127 121.1851 119.4331 119.3816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 8 33 33 33 34 34 34 35 35 35 12 12 12 28 28 28 8 8 8 28 28 28 17 17 37 37 16 16 37 37 2 2 2 9 9 9 22 22 22 2 2 2 8 8 8 22 22 22 3 3 3 7 7 7 24 24 24 4 4 4 9 9 9 25 25 25 5 5 5 29 29 29 30 30 30 12 12 31 31 32 32 13 13 17 17 13 13 15 15 14 14 18 18 14 14 16 16 6 6 15 15 15 15 38 38 16 16 39 39 18 18 40 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 8 8 8 11 11 11 7 7 7 9 9 9 10 10 10 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 7 23 10 26 27 8 9 22 7 10 24 9 11 25 1 7 23 1 7 23 13 29 30 13 29 30 15 19 15 19 14 36 14 36 1 5 23 1 5 23 1 5 23 3 10 24 3 10 24 3 10 24 4 11 25 4 11 25 4 11 25 1 26 27 1 26 27 1 26 27 14 31 32 14 31 32 14 31 32 15 17 15 17 15 17 16 18 16 18 6 36 6 36 6 19 6 19 20 38 20 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 174.727 -64.2728 52.6187 62.7608 -58.7347 -177.0226 -169.5784 -48.9017 71.5237 167.1256 45.5725 -75.2972 -74.1203 49.0023 168.5888 -82.2449 159.808 34.6585 129.4734 11.5263 -113.6232 157.0174 -80.6376 37.5303 -55.1063 67.2386 -174.5934 -0.0369 179.6176 -179.3291 0.3254 0.0875 -179.7147 179.3804 -0.4217 -178.0749 -58.8116 68.2781 60.3339 179.5972 -53.3131 -57.9576 61.3057 -171.6046 60.3574 -177.6268 -57.8028 -179.5337 -57.5178 62.3061 -61.2286 60.7873 -179.3888 -61.617 173.1503 52.0714 179.458 54.2254 -66.8535 59.7006 -65.532 173.3891 -179.6776 -57.4783 63.0759 -56.4492 65.7501 -173.6957 64.3326 -173.4681 -52.9139 -177.4161 60.3833 -54.8557 58.1693 -64.0312 -179.2703 -58.6438 179.1557 63.9166 71.4124 -107.5253 -166.9241 14.1382 -49.2239 131.8384 -179.0414 1.5997 0.0756 -179.2833 179.0096 -1.2091 -0.0997 179.6815 -0.0241 -179.7127 179.4453 -0.2433 179.4997 -0.1105 0.1977 -179.4125 -179.5398 0.3527 0.0687 179.9612 0.0102 -179.8688 179.6213 -0.2578 0.1472 179.9853 -179.7464 0.0917 -0.1904 179.9714 179.6894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.1714999999998 AuxInfo=1/0/N:20,21,18,19,13,12,17,11,14,15,16,10,9,7,8,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3/rA:41OOOONNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s5s7;s3s7;s4s9;s1s10;s5;s12;s13;s14;s6s15;s6s14;s15;s16;s18;s19s20;s7;s8;s9;s10;s11;s11;s5;s12;s12;s13;s13;s2;s3;s4;s17;s6;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.663193 0.000000 4.112443 2.944352 0.000000 3.658542 4.787486 2.882161 0.000000 2.343577 2.883837 4.831692 5.539991 0.000000 6.865178 8.433756 10.530814 10.358408 5.829537 0.000000 2.437581 1.427194 2.417529 3.757309 2.434802 8.174023 0.000000 1.427572 2.404399 3.766682 4.152963 1.448255 6.775272 1.533103 0.000000 2.876016 2.410942 1.428619 2.403631 3.793462 9.287858 1.531938 2.530181 0.000000 2.421261 3.755468 2.393037 1.423548 4.202262 9.251376 2.523151 2.885696 1.526696 0.000000 1.423109 4.122733 3.736998 2.406685 3.630091 7.985044 2.878955 2.368443 2.507234 1.521589 0.000000 2.763821 4.205890 6.095933 6.299139 1.454001 4.451390 3.739939 2.387293 4.914196 5.045150 4.070424 0.000000 4.162106 5.166370 7.281027 7.741487 2.461497 3.651598 4.894736 3.751730 6.226224 6.431143 5.531033 1.530718 0.000000 5.074879 6.528957 8.576044 8.692706 3.795280 2.197485 6.205410 4.901843 7.425365 7.462342 6.354368 2.515169 1.500513 0.000000 5.550502 7.563193 9.306890 9.164778 4.706846 2.230911 7.034263 5.706014 8.163109 7.964116 6.780323 3.425677 2.590168 1.409140 0.000000 6.661663 8.669262 10.500008 10.203876 5.876172 1.376609 8.208185 6.810801 9.290975 9.077166 7.798377 4.501230 3.703317 2.245030 1.396428 0.000000 5.991705 7.169328 9.415408 9.487915 4.671550 1.369235 7.023633 5.690735 8.208011 8.332875 7.171306 3.380032 2.539552 1.362322 2.260463 2.251648 0.000000 5.529100 7.899118 9.284986 9.053050 5.026929 3.557596 7.171595 5.941737 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9.361656 8.577816 7.988085 10.301251 9.051271 10.140636 3.081085 2.478915 0.000000 2.761474 4.181181 2.686230 2.047614 4.514879 10.214568 2.830268 3.409029 2.173018 1.102782 2.185113 5.721888 6.719591 7.998587 8.382173 9.784915 9.227730 7.893779 10.646470 8.917802 10.235238 2.607675 3.962294 3.086348 0.000000 2.139210 4.462554 4.194483 2.775249 3.988397 8.662446 3.343039 2.720097 2.811450 2.190733 1.118111 4.527234 5.888155 6.761136 6.851576 8.096418 7.939431 6.297514 8.776074 7.126034 8.321196 3.976092 2.359103 2.622937 3.104889 0.000000 2.066749 5.303431 4.660074 2.831397 4.456192 9.119300 3.904320 3.397971 3.486399 2.195338 1.101443 5.105020 6.155274 7.092989 7.065949 8.414649 8.410999 6.281743 9.026094 7.054318 8.398200 4.054129 3.587753 3.820989 2.495018 1.807214 0.000000 3.187075 2.500714 4.808492 6.123605 1.022083 6.316754 2.489761 2.071601 3.991180 4.702338 4.425143 2.134160 2.754915 4.187414 5.244146 6.442534 5.045639 5.606971 7.696099 6.988422 7.910781 2.582969 2.822331 4.368124 4.847862 4.784909 5.229726 0.000000 3.963169 4.121551 6.458720 7.123778 2.157794 4.485767 4.181318 2.989598 5.301908 5.879106 5.057084 1.114724 2.184817 2.782304 3.657647 4.599574 3.469395 4.257763 5.790514 5.496883 6.150184 4.740216 2.842036 5.173783 6.380439 4.912047 5.805143 2.592028 0.000000 2.867549 4.669918 6.396579 6.401124 2.091774 4.751667 4.131066 2.627079 5.066407 5.161204 4.012120 1.104125 2.179256 2.784502 3.074047 4.343382 3.981817 3.070155 5.317868 4.306220 5.278360 4.538872 2.642988 5.079758 5.590951 3.981546 4.506805 2.998955 1.786774 0.000000 4.866339 4.967036 7.378469 8.386777 2.737248 4.089459 5.016699 4.144673 6.459601 6.953463 6.279006 2.179528 1.108561 2.153866 3.521062 4.465599 2.739837 4.378400 5.835010 5.743417 6.351894 5.035931 4.630362 6.723908 7.073435 6.542887 6.863071 2.578772 2.531128 3.088544 0.000000 4.011731 5.413373 7.307456 7.765876 2.671278 4.387043 4.958752 3.874050 6.249998 6.342743 5.457633 2.160128 1.106992 2.166073 2.919325 4.209471 3.372524 3.243595 5.374165 4.624205 5.519687 4.835333 4.490561 6.631407 6.358611 5.858676 5.794495 2.976185 3.081961 2.505821 1.777659 0.000000 4.447734 0.993130 2.371215 4.934163 3.806796 9.410929 1.995699 3.289068 2.546581 4.003223 4.753205 5.061235 6.083636 7.421975 8.400877 9.565135 8.163700 8.621387 10.761439 9.913910 10.899134 2.439800 3.600433 2.837502 4.271151 4.984796 5.768778 3.382058 5.104031 5.640352 5.852072 6.308415 0.000000 4.700100 3.798908 0.992387 2.480268 5.676800 11.590549 3.260891 4.492993 2.006083 2.553773 4.029997 6.961050 8.156416 9.471639 10.085051 11.391443 10.497108 9.848681 12.368391 10.945775 12.144235 3.476005 4.682362 2.468677 2.757725 4.344190 4.727208 5.721364 7.251201 7.065835 8.272448 8.093482 3.318585 0.000000 4.004703 5.139497 3.423581 0.992889 5.823884 11.045136 4.141389 4.415305 2.761596 2.030228 2.638200 6.693203 8.053670 9.080670 9.279190 10.541503 10.230940 8.729201 11.241429 9.542801 10.763770 4.650773 4.188230 2.589572 2.875401 2.465371 3.007414 6.358125 7.013478 6.331063 8.544701 7.975742 5.197524 2.988220 0.000000 7.133606 7.147509 9.754724 10.656383 5.103428 2.176096 7.408352 6.382427 8.759165 9.303801 8.448002 3.990966 3.014011 2.246892 3.352498 3.311530 1.088946 4.740384 4.654412 5.737929 5.703098 7.626034 6.506605 8.783787 9.581714 8.458758 9.011298 5.070502 3.711364 4.600851 2.736692 3.863599 8.045032 10.639187 10.643243 0.000000 8.516171 9.243281 11.680041 12.096582 6.927526 1.017116 9.312443 8.045550 10.511794 10.837017 9.718878 5.556886 4.687757 3.266956 3.269003 2.155689 2.159762 4.550025 2.918141 4.935488 4.281481 9.601835 7.995576 10.429712 11.190464 9.593789 10.109013 7.170776 5.296811 5.712017 4.893419 5.347163 10.196147 12.483919 11.966868 2.556969 0.000000 4.276220 7.015904 8.389157 7.844753 4.231521 4.477106 6.224839 4.786042 7.057173 6.685931 5.321897 3.339041 3.155606 2.984757 2.192799 3.466901 4.256019 1.096118 3.981626 2.178992 3.463002 6.327184 4.987531 7.229006 6.882834 5.469061 5.282255 5.037960 4.095184 2.589350 4.242066 2.823317 7.945994 8.958720 7.849048 5.221422 5.456433 0.000000 8.962642 10.670501 12.700101 12.445532 8.071075 2.901334 10.393231 8.929281 11.364587 11.333506 9.969689 6.650282 5.997602 4.531056 3.499189 2.196751 4.223786 3.981597 1.096022 3.467567 2.185146 10.694208 8.792490 11.252139 11.710221 9.777657 10.089685 8.614499 6.618025 6.311609 6.641784 6.344149 11.662511 13.366741 12.240364 5.077042 2.878519 5.077605 0.000000 6.359455 9.353076 10.534626 9.502622 6.655109 5.271641 8.514411 7.037016 9.138023 8.570258 7.075484 5.653449 5.465918 4.791259 3.433325 3.894558 5.692106 2.171528 3.452345 1.095775 2.181603 8.682026 7.032288 9.187492 8.827103 7.043546 6.792941 7.504700 6.185494 4.785066 6.526053 5.224447 10.281864 10.988818 9.377782 6.774812 6.026622 2.506955 4.357913 0.000000 8.423535 10.921320 12.477712 11.670451 8.217618 4.698564 10.323190 8.801579 11.069156 10.706668 9.220018 6.944951 6.533161 5.355385 3.930301 3.410250 5.681110 3.452592 2.169607 2.184626 1.095883 10.580552 8.673647 10.998492 11.048260 9.050068 9.081879 8.963713 7.179948 6.260108 7.446647 6.571581 11.898121 13.005850 11.459102 6.721612 5.075128 4.354934 2.510849 2.497998 0.000000 0.6961902 0.1095271 0.0967353 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= 239 239 239 239 239 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 70626 LenC2= 11346 LenP2D= 35645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.61D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 240 240 240 240 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -992.309787391250 -992.380258597139 -0.070471205889 -992.639519918059 -0.259261320920 -992.657818442330 -0.018298524271 -992.678898000156 -0.021079557826 -992.681731440198 -0.002833440041 -992.681767084486 -0.000035644288 -992.681779133257 -0.000012048771 -992.681690529721 0.000088603535 -992.681694065119 -0.000003535398 -992.681693013879 0.000001051240 -992.681694427006 -0.000001413126 -992.681694449486 -0.000000022480 -992.681694449847 -0.000000000361 -992.681694449913 -0.000000000066 -992.681694449937 -0.000000000024 -992.681694450 16 9.896003253169e+02 -5.621858618343e+03 1.988751947589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15281190e-01 -7.04802119e-01 -1.69854987e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022653393 0.012630216 0.014518436 0.011807287 -0.025554848 -0.010842239 -0.007918710 -0.018381406 0.026235167 -0.027161940 0.023974655 0.002908285 0.000186516 0.013078471 0.008266741 0.030570716 -0.004859476 -0.024090214 -0.011693916 0.010750163 -0.000135667 -0.008565091 -0.022025102 0.012969247 0.014440862 0.011723050 0.004627907 0.016521786 -0.011153364 -0.002569599 -0.000047698 0.013408961 -0.003480184 0.015257971 0.002645693 0.003893178 0.004544239 -0.002692839 0.000258433 -0.048447313 -0.014677925 0.024517620 -0.005699063 0.017144568 0.014657218 0.026021734 0.006659814 -0.012594589 -0.000209636 -0.014700126 -0.010640843 -0.005114244 0.003372821 0.005933476 0.006153555 0.000271505 -0.003711604 -0.017280919 0.002512262 0.013072150 0.018787667 0.001744759 -0.010976502 0.004484403 0.010720705 0.004850525 -0.007091556 -0.001554600 -0.018958193 0.007861477 -0.003436244 -0.014993909 -0.001796504 0.001594052 0.002573901 -0.005244234 -0.006684899 -0.011862366 0.003482504 0.003932292 0.002707455 -0.006690066 -0.007907083 0.005948576 0.004369572 -0.003191130 -0.014032010 -0.004047924 0.003485630 0.000330900 -0.002526243 -0.007102104 0.000918930 -0.003665887 0.002845485 0.004624899 -0.013611295 -0.006243211 0.007117626 -0.013974251 0.009381213 -0.003626971 -0.002061554 -0.004735640 -0.017609095 -0.004064144 -0.004070813 0.000419432 0.004751271 -0.001391598 -0.003897768 -0.005673261 0.000159914 0.003705904 0.006468028 -0.000340580 -0.004442667 -0.000468408 0.004726602 0.003678479 0.004690873 0.003940157 -0.000270066 0.048447313 0.011752022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.713665259432 -992.713697098390 -0.000031838958 -992.713696860341 0.000000238048 -992.713697267580 -0.000000407239 -992.713697275134 -0.000000007554 -992.713697278243 -0.000000003109 -992.713697278329 -0.000000000086 -992.713697278354 -0.000000000025 -992.713697278 8 9.879857660040e+02 -5.569586190117e+03 1.963714535117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 -18.783827 -18.772191 -18.763637 -18.759627 -14.038048 -13.982985 -9.977202 -9.964044 -9.963313 -9.958292 -9.951138 -9.932037 -9.926402 -9.915414 -9.900668 -9.895877 -9.895333 -9.895126 -9.893929 -9.893815 -9.890553 -0.960032 -0.941492 -0.931142 -0.921263 -0.891136 -0.826069 -0.755759 -0.725412 -0.719634 -0.688968 -0.661847 -0.657962 -0.637911 -0.592128 -0.579902 -0.559293 -0.551299 -0.540810 -0.529722 -0.498602 -0.487331 -0.478910 -0.478009 -0.445171 -0.440098 -0.431603 -0.427675 -0.421037 -0.419935 -0.415947 -0.395240 -0.381352 -0.377105 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1.17433 0.81396 0.75965 0.31190 0.93471 0.81788 0.83986 -0.02446 -0.02839 0.17690 1.17435 0.81415 0.75069 0.53262 0.80934 0.95322 0.83366 0.11856 0.21437 0.24860 1.17437 0.81402 0.74944 0.56221 0.91837 0.90882 0.78806 0.19346 0.06006 0.24217 1.17433 0.81416 0.74572 0.52927 0.90761 0.90985 0.81349 0.16218 0.04660 0.24941 1.17440 0.81416 0.75146 0.52480 0.88617 0.93003 0.79178 0.00622 0.15436 0.22699 1.17441 0.81419 0.75358 0.52563 0.89973 0.91479 0.78673 0.07772 0.05019 0.22117 0.51015 0.25275 0.51411 0.29876 0.51224 0.28668 0.51419 0.21972 0.51107 0.32549 0.51379 0.24138 0.49632 0.20338 0.51436 0.27347 0.51643 0.24490 0.51390 0.28984 0.50951 0.25795 0.47803 0.15523 0.47765 0.15731 0.48756 0.17949 0.51520 0.21725 0.49443 0.20310 0.51535 0.24155 0.51514 0.25979 0.51640 0.26431 0.51631 0.26407 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.227998 -0.466386 -0.470384 -0.437851 -0.348064 -0.407874 -0.152454 0.022682 -0.128361 -0.164902 -0.353919 -0.369690 -0.557607 0.398431 0.111025 0.223667 -0.449573 -0.410984 -0.352624 -0.260385 -0.218148 0.237098 0.187129 0.201079 0.266089 0.163434 0.244823 0.300293 0.212168 0.238665 0.196260 0.232538 0.366740 0.365042 0.332948 0.267549 0.302474 0.243091 0.225071 0.219287 0.219621 0.00000 2.31249392e-01 -3.75212381e-01 -1.08965439e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5878 -0.9537 -2.7696 2.9876 -107.2923 -114.9002 -125.5582 -13.2105 1.8825 -3.7093 8.6246 1.0167 -9.6413 -13.2105 1.8825 -3.7093 140.6327 -0.8231 4.7574 60.5276 -44.6892 -94.7463 -21.6414 10.5473 -3.3631 36.4645 -10603.3201 -1693.7028 -302.2730 -65.6381 -8.1382 108.5991 -7.7957 65.9059 -7.1638 -2093.3572 -1936.2041 -354.1739 -44.3224 16.5127 -26.4890 0 -992.7136973 8.111E-9 8.474E-6 6.4121714,0.7559022,-7.1680736,-9.8217193,1.3996004,-2.7577769 C01 [X(C15H20N2O4)] 0.2312494 -0.3752124 -1.0896544 @ 0.000002273 -0.000017443 0.000000225 -0.000002139 -0.000003577 -0.000008862 -0.000010995 0.000003352 0.000004866 -0.000008900 0.000024239 -0.000010160 -0.000007070 -0.000005296 0.000000957 -0.000009684 0.000000991 0.000004228 0.000012732 0.000001405 0.000007135 0.000020424 0.000003563 0.000011737 0.000008637 0.000019231 -0.000016984 0.000015791 -0.000049484 0.000005386 -0.000011307 0.000016275 -0.000018015 -0.000016198 0.000000986 -0.000004414 0.000009542 0.000005840 -0.000000584 -0.000000960 0.000004391 -0.000001707 0.000011705 -0.000003248 -0.000000456 -0.000013125 0.000001079 -0.000001210 0.000010794 0.000008773 0.000001473 0.000001774 0.000004815 0.000006616 -0.000000470 0.000007202 -0.000001102 -0.000003611 0.000002543 0.000000454 -0.000002621 0.000000257 0.000004087 -0.000003845 -0.000003232 -0.000003947 -0.000002407 0.000000880 -0.000004207 -0.000005836 -0.000007326 0.000005492 -0.000006354 -0.000001627 -0.000004855 0.000000333 -0.000003321 0.000005499 -0.000005055 -0.000006647 0.000001291 0.000005667 0.000005856 -0.000008700 0.000006135 0.000001003 0.000003684 -0.000002371 -0.000000780 0.000001735 -0.000001573 -0.000000299 -0.000002130 -0.000002315 -0.000005155 0.000001517 0.000006465 -0.000000947 0.000002820 0.000005748 -0.000012428 -0.000005915 -0.000001902 -0.000010613 -0.000000188 0.000001201 0.000003693 0.000003023 0.000003878 0.000004242 0.000009118 -0.000000324 0.000000731 0.000000934 -0.000000957 0.000005382 0.000004730 -0.000001164 0.000001226 0.000001877 -0.000001919 0.000003468 0.000004554 272.1714999999998 AuxInfo=1/0/N:20,21,18,19,13,12,17,11,14,15,16,10,9,7,8,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3/rA:41OOOONNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s5s7;s3s7;s4s9;s1s10;s5;s12;s13;s14;s6s15;s6s14;s15;s16;s18;s19s20;s7;s8;s9;s10;s11;s11;s5;s12;s12;s13;s13;s2;s3;s4;s17;s6;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000154062 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1714999999998 0 1 AuxInfo=1/0/N:20,21,18,19,13,12,17,11,14,15,16,10,9,7,8,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3/rA:41OOOONNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s5s7;s3s7;s4s9;s1s10;s5;s12;s13;s14;s6s15;s6s14;s15;s16;s18;s19s20;s7;s8;s9;s10;s11;s11;s5;s12;s12;s13;s13;s2;s3;s4;s17;s6;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22568.inp" -scrdir="/scratch/" chk=000154062-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000154062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000285 0.000047 0.089099 0.027057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.354305e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1625.1721886890 250 584 250 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:20,21,18,19,13,12,17,11,14,15,16,10,9,7,8,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3/rA:41OOOONNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s5s7;s3s7;s4s9;s1s10;s5;s12;s13;s14;s6s15;s6s14;s15;s16;s18;s19s20;s7;s8;s9;s10;s11;s11;s5;s12;s12;s13;s13;s2;s3;s4;s17;s6;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.758950 0.000000 4.207504 2.845711 0.000000 3.798605 4.943826 2.945864 0.000000 2.396098 2.862964 4.854224 5.669068 0.000000 7.533390 8.444570 10.800240 11.149725 6.015296 0.000000 2.462589 1.466520 2.405900 3.832302 2.449228 8.421445 0.000000 1.525050 2.443760 3.777049 4.304597 1.415757 7.124181 1.541150 0.000000 2.893347 2.474241 1.467125 2.470305 3.778371 9.611174 1.533476 2.512696 0.000000 2.468361 3.832839 2.488766 1.479504 4.258201 9.881087 2.532373 2.951233 1.537923 0.000000 1.468397 4.267200 3.831638 2.526766 3.693610 8.749160 2.922526 2.467253 2.520326 1.544517 0.000000 3.196867 4.074504 6.181039 6.688750 1.469065 4.636767 3.807431 2.498950 4.989831 5.357225 4.465048 0.000000 4.266064 5.139780 7.332183 7.947579 2.489174 3.756593 4.927933 3.786731 6.250033 6.546947 5.667149 1.551809 0.000000 5.380548 6.453427 8.678396 9.078972 3.835739 2.291269 6.278782 5.004374 7.512206 7.744970 6.691833 2.549342 1.508483 0.000000 5.666101 7.417649 9.381381 9.339617 4.674622 2.284371 7.034861 5.614244 8.100338 8.098841 6.848270 3.346935 2.646668 1.455793 0.000000 7.050223 8.577289 10.675328 10.663608 5.945884 1.399809 8.323108 6.908003 9.393302 9.453787 8.187432 4.545381 3.802609 2.337053 1.440887 0.000000 6.648629 7.217130 9.661684 10.267179 4.871903 1.405113 7.274896 6.088560 8.555328 8.937855 7.942788 3.599072 2.599806 1.394504 2.282863 2.285118 0.000000 5.220511 7.658311 9.246230 8.788854 4.861932 3.620770 7.015223 5.541543 7.902235 7.637539 6.264281 3.719663 3.336636 2.643904 1.421179 2.464471 3.689104 0.000000 7.907961 9.769455 11.713848 11.416162 7.107680 2.554169 9.414122 7.939785 10.372398 10.293566 8.924973 5.715443 5.093423 3.690104 2.501204 1.412678 3.671852 2.885590 0.000000 6.304026 8.954082 10.409462 9.668002 6.203501 4.176878 8.258970 6.759736 9.023804 8.633610 7.176790 5.054113 4.725226 3.857456 2.437492 2.799020 4.650140 1.408357 2.471530 0.000000 7.561939 9.917820 11.572600 10.941144 7.195369 3.766736 9.364544 7.853396 10.185395 9.903626 8.454720 5.903539 5.445411 4.261107 2.834626 2.411649 4.643398 2.469693 1.409869 1.427204 0.000000 2.658070 2.126902 2.640293 4.124479 2.712891 8.689015 1.111095 2.167055 2.160065 2.764146 3.270808 4.171328 5.013453 6.458998 7.239628 8.580753 7.500564 7.183467 9.689487 8.455471 9.612667 0.000000 2.115239 2.772037 4.064274 4.332468 2.127439 7.115740 2.193308 1.120197 2.706775 3.220552 2.597026 2.697358 4.198855 5.189521 5.695553 6.884023 6.187691 5.632161 7.846025 6.750253 7.765996 3.097782 0.000000 3.317846 2.703285 2.121260 2.709310 4.068190 9.567824 2.167661 2.758019 1.116089 2.173005 2.795150 5.064982 6.473236 7.606183 8.150797 9.361655 8.577816 7.988085 10.301251 9.051270 10.140636 3.081086 2.478914 0.000000 2.761474 4.181182 2.686231 2.047614 4.514879 10.214568 2.830269 3.409030 2.173018 1.102782 2.185113 5.721888 6.719591 7.998587 8.382173 9.784915 9.227730 7.893779 10.646470 8.917802 10.235238 2.607675 3.962295 3.086349 0.000000 2.139210 4.462553 4.194483 2.775249 3.988396 8.662446 3.343039 2.720097 2.811450 2.190733 1.118111 4.527234 5.888155 6.761136 6.851576 8.096418 7.939430 6.297513 8.776073 7.126034 8.321196 3.976092 2.359102 2.622937 3.104889 0.000000 2.066750 5.303431 4.660074 2.831397 4.456193 9.119301 3.904321 3.397972 3.486399 2.195338 1.101444 5.105021 6.155274 7.092990 7.065949 8.414649 8.410999 6.281743 9.026095 7.054318 8.398201 4.054129 3.587753 3.820989 2.495018 1.807214 0.000000 3.187075 2.500714 4.808493 6.123606 1.022083 6.316754 2.489761 2.071601 3.991181 4.702337 4.425143 2.134160 2.754915 4.187414 5.244146 6.442534 5.045638 5.606971 7.696099 6.988421 7.910781 2.582970 2.822332 4.368124 4.847863 4.784909 5.229726 0.000000 3.963168 4.121551 6.458720 7.123777 2.157794 4.485767 4.181318 2.989597 5.301908 5.879106 5.057083 1.114724 2.184817 2.782305 3.657647 4.599574 3.469395 4.257763 5.790514 5.496883 6.150185 4.740216 2.842036 5.173782 6.380439 4.912047 5.805144 2.592028 0.000000 2.867549 4.669918 6.396579 6.401123 2.091775 4.751667 4.131066 2.627079 5.066407 5.161203 4.012120 1.104125 2.179257 2.784502 3.074047 4.343382 3.981817 3.070155 5.317868 4.306219 5.278360 4.538873 2.642988 5.079758 5.590951 3.981545 4.506805 2.998955 1.786774 0.000000 4.866339 4.967036 7.378470 8.386777 2.737248 4.089459 5.016698 4.144673 6.459601 6.953462 6.279007 2.179528 1.108561 2.153867 3.521062 4.465600 2.739838 4.378400 5.835010 5.743417 6.351895 5.035931 4.630363 6.723908 7.073435 6.542887 6.863072 2.578771 2.531128 3.088545 0.000000 4.011731 5.413373 7.307457 7.765876 2.671279 4.387043 4.958752 3.874051 6.249999 6.342742 5.457634 2.160128 1.106993 2.166073 2.919325 4.209471 3.372523 3.243595 5.374165 4.624205 5.519687 4.835334 4.490562 6.631407 6.358611 5.858676 5.794496 2.976185 3.081961 2.505822 1.777660 0.000000 4.447734 0.993130 2.371215 4.934164 3.806796 9.410929 1.995699 3.289068 2.546581 4.003222 4.753204 5.061235 6.083636 7.421976 8.400876 9.565135 8.163700 8.621387 10.761439 9.913909 10.899135 2.439800 3.600434 2.837503 4.271152 4.984797 5.768779 3.382059 5.104030 5.640352 5.852072 6.308415 0.000000 4.700099 3.798908 0.992387 2.480268 5.676799 11.590548 3.260891 4.492993 2.006083 2.553773 4.029996 6.961050 8.156416 9.471639 10.085050 11.391443 10.497107 9.848681 12.368390 10.945774 12.144235 3.476005 4.682362 2.468677 2.757725 4.344190 4.727207 5.721364 7.251200 7.065834 8.272447 8.093482 3.318585 0.000000 4.004703 5.139497 3.423581 0.992889 5.823884 11.045136 4.141389 4.415304 2.761595 2.030228 2.638199 6.693203 8.053670 9.080670 9.279190 10.541503 10.230939 8.729201 11.241429 9.542801 10.763771 4.650773 4.188229 2.589572 2.875402 2.465371 3.007414 6.358125 7.013478 6.331062 8.544701 7.975742 5.197524 2.988220 0.000000 7.133606 7.147509 9.754724 10.656384 5.103429 2.176096 7.408351 6.382428 8.759165 9.303801 8.448003 3.990966 3.014011 2.246892 3.352498 3.311531 1.088947 4.740384 4.654413 5.737928 5.703099 7.626034 6.506606 8.783787 9.581715 8.458758 9.011299 5.070502 3.711364 4.600851 2.736693 3.863600 8.045032 10.639187 10.643243 0.000000 8.516171 9.243281 11.680042 12.096582 6.927526 1.017116 9.312443 8.045550 10.511795 10.837016 9.718878 5.556886 4.687757 3.266956 3.269003 2.155689 2.159762 4.550025 2.918141 4.935487 4.281481 9.601835 7.995576 10.429712 11.190465 9.593789 10.109014 7.170776 5.296812 5.712017 4.893419 5.347163 10.196147 12.483919 11.966868 2.556970 0.000000 4.276220 7.015903 8.389157 7.844752 4.231521 4.477107 6.224838 4.786042 7.057172 6.685930 5.321897 3.339041 3.155606 2.984757 2.192800 3.466901 4.256019 1.096118 3.981627 2.178993 3.463003 6.327183 4.987531 7.229006 6.882833 5.469061 5.282255 5.037959 4.095184 2.589350 4.242067 2.823317 7.945994 8.958719 7.849048 5.221422 5.456434 0.000000 8.962642 10.670501 12.700101 12.445532 8.071075 2.901334 10.393230 8.929281 11.364587 11.333506 9.969690 6.650281 5.997601 4.531056 3.499189 2.196751 4.223786 3.981597 1.096022 3.467566 2.185146 10.694208 8.792490 11.252139 11.710221 9.777657 10.089686 8.614499 6.618025 6.311609 6.641785 6.344149 11.662511 13.366740 12.240364 5.077042 2.878519 5.077605 0.000000 6.359454 9.353075 10.534626 9.502621 6.655108 5.271641 8.514410 7.037016 9.138023 8.570257 7.075484 5.653448 5.465918 4.791258 3.433324 3.894558 5.692105 2.171528 3.452345 1.095775 2.181603 8.682025 7.032287 9.187492 8.827102 7.043546 6.792941 7.504699 6.185494 4.785066 6.526053 5.224447 10.281863 10.988817 9.377782 6.774811 6.026622 2.506955 4.357912 0.000000 8.423535 10.921320 12.477713 11.670451 8.217618 4.698565 10.323190 8.801579 11.069156 10.706668 9.220019 6.944950 6.533161 5.355385 3.930301 3.410250 5.681110 3.452593 2.169606 2.184626 1.095883 10.580552 8.673648 10.998492 11.048260 9.050068 9.081880 8.963713 7.179948 6.260108 7.446647 6.571581 11.898121 13.005849 11.459103 6.721612 5.075127 4.354935 2.510848 2.497999 0.000000 C15H20N2O4 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 0 272.1714999999998 AuxInfo=1/0/N:20,21,18,19,13,12,17,11,14,15,16,10,9,7,8,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3/rA:41OOOONNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s5s7;s3s7;s4s9;s1s10;s5;s12;s13;s14;s6s15;s6s14;s15;s16;s18;s19s20;s7;s8;s9;s10;s11;s11;s5;s12;s12;s13;s13;s2;s3;s4;s17;s6;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6961903 0.1095271 0.0967353 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= 70626 LenC2= 11346 LenP2D= 35645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.61D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 240 240 240 240 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -992.373016890750 -992.422627948468 -0.049611057718 -992.668403080243 -0.245775131775 -992.687456594654 -0.019053514411 -992.710243195531 -0.022786600877 -992.713848157543 -0.003604962012 -992.713909118152 -0.000060960609 -992.713920924209 -0.000011806057 -992.713706922499 0.000214001710 -992.713709568814 -0.000002646315 -992.713708531142 0.000001037672 -992.713710059470 -0.000001528328 -992.713710083380 -0.000000023911 -992.713710083683 -0.000000000303 -992.713710083779 -0.000000000095 -992.713710083814 -0.000000000035 -992.713710084 16 9.879856862531e+02 -5.569586095738e+03 1.963714510712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209548 IEndB= 209548 NGot= 402653184 MDV= 402523027 LenX= 402523027 LenY= 402460086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 4.28D+02 1.04D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 9.71D+01 1.81D+00. 123 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 6.27D-01 8.08D-02. 123 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.87D-04 1.20D-03. 79 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 3.67D-08 1.76D-05. 5 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 3.67D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.37D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 578 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.217 2.271 215.576 -16.530 1.426 116.988 357.211 -6.199 426.894 -47.928 13.481 206.671 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4485.300S Fri Sep 1 07:02:57 2017 -18.78383 -18.77219 -18.76364 -18.75963 -14.03805 -13.98298 -9.97720 -9.96405 -9.96332 -9.95829 -9.95114 -9.93204 -9.92640 -9.91541 -9.90067 -9.89588 -9.89533 -9.89513 -9.89393 -9.89382 -9.89055 -0.96003 -0.94149 -0.93114 -0.92126 -0.89114 -0.82607 -0.75576 -0.72541 -0.71964 -0.68897 -0.66185 -0.65796 -0.63791 -0.59213 -0.57990 -0.55929 -0.55130 -0.54081 -0.52972 -0.49860 -0.48733 -0.47891 -0.47801 -0.44517 -0.44010 -0.43160 -0.42767 -0.42104 -0.41993 -0.41595 -0.39524 -0.38135 -0.37710 -0.37544 -0.37126 -0.36606 -0.35456 -0.34951 -0.34098 -0.33250 -0.32500 -0.31263 -0.31061 -0.30295 -0.29688 -0.29311 -0.28825 -0.28282 -0.26886 -0.25388 -0.23642 -0.23384 -0.22359 -0.20708 -0.19481 -0.17822 -0.17303 -0.03877 -0.00504 0.00139 0.02864 0.03263 0.05321 0.06132 0.07340 0.08119 0.09151 0.09685 0.10664 0.11130 0.11438 0.11640 0.12068 0.12301 0.13366 0.13404 0.13928 0.14073 0.14823 0.15332 0.15600 0.15863 0.16770 0.17428 0.17697 0.18220 0.18998 0.19345 0.19919 0.20450 0.20722 0.22098 0.22194 0.22962 0.23341 0.24972 0.25222 0.26096 0.27368 0.27856 0.28304 0.28839 0.29133 0.29243 0.30261 0.31303 0.32274 0.33224 0.34039 0.34736 0.35068 0.35558 0.35786 0.36616 0.36706 0.37729 0.37958 0.38365 0.39263 0.39658 0.39919 0.40665 0.40939 0.41259 0.42525 0.42956 0.43612 0.43883 0.44121 0.45705 0.46357 0.47559 0.47692 0.49196 0.49583 0.51608 0.52237 0.53545 0.54268 0.55998 0.56671 0.58157 0.59314 0.59925 0.62263 0.62549 0.63057 0.64322 0.65764 0.67853 0.68772 0.69662 0.71513 0.72075 0.75442 0.78108 0.78856 0.79450 0.81817 0.82598 0.83361 0.84482 0.84965 0.85558 0.86851 0.89200 0.90026 0.91084 0.92017 0.92398 0.93936 0.94597 0.96635 0.97353 0.98076 0.99383 0.99662 1.01943 1.02350 1.04512 1.06086 1.07320 1.08536 1.09025 1.10309 1.11269 1.13146 1.14538 1.15288 1.16234 1.18977 1.19600 1.21283 1.22756 1.24675 1.27312 1.28322 1.30596 1.34893 1.39071 1.45575 1.46420 1.48271 1.54731 1.64902 1.73037 1.75043 1.76676 22.32243 22.40896 22.51517 22.53586 22.55493 22.57928 22.58470 22.59362 22.62791 22.64719 22.65850 22.67885 22.69405 22.75203 22.80276 31.50123 31.54270 41.45763 41.52502 41.53829 41.54904 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.228016 -0.466387 -0.470381 -0.437842 -0.348107 -0.407866 -0.152404 0.022680 -0.128413 -0.165029 -0.353804 -0.369679 -0.557636 0.398442 0.110982 0.223684 -0.449565 -0.410980 -0.352643 -0.260368 -0.218158 0.237086 0.187158 0.201117 0.266128 0.163413 0.244809 0.300293 0.212174 0.238664 0.196260 0.232549 0.366749 0.365041 0.332949 0.267551 0.302474 0.243092 0.225080 0.219277 0.219626 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N C C C C C C C C C C C C C C C -0.228016 -0.099637 -0.105340 -0.104893 -0.047814 -0.105393 0.084682 0.209838 0.072704 0.101099 0.054418 0.081159 -0.128828 0.398442 0.110982 0.223684 -0.182014 -0.167888 -0.127564 -0.041091 0.001468 0.00000 2.49797577e-01 -3.66232997e-01 -1.08855289e+00 2.34217492e+02 2.27075830e+00 2.15576284e+02 -1.65303677e+01 1.42643457e+00 1.16988200e+02 -2.4115 -0.0006 -0.0003 0.0001 4.4296 5.3537 12.7978 24.5465 34.9673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1575 23.5456 34.5395 57.6205 72.7746 99.9600 112.2485 125.7589 157.5218 206.8842 213.9872 219.6186 234.4719 245.4550 258.1085 283.5943 302.7342 329.5870 376.0417 384.2761 412.9055 424.3996 427.6283 447.1912 451.4803 460.4234 466.1976 497.7608 503.5887 508.9533 537.4419 574.9346 576.5676 586.4452 614.1587 639.0142 736.4961 748.7997 749.4555 770.9132 789.5575 805.6154 843.1455 852.0717 867.5424 874.2070 932.3831 936.2304 970.2675 971.0197 992.8933 1000.7404 1011.0506 1017.7578 1027.0503 1048.6506 1065.3114 1068.8020 1078.1908 1093.4035 1104.7658 1129.2081 1132.8993 1159.9208 1170.2780 1180.0091 1194.6130 1216.8262 1232.6612 1238.8164 1247.2621 1257.0171 1276.0619 1283.2866 1287.1886 1291.3503 1302.4581 1308.0405 1325.1371 1343.4328 1347.5467 1350.6034 1367.2248 1370.3034 1384.0513 1390.7874 1409.5810 1420.9489 1456.1763 1459.6540 1468.5289 1481.6293 1486.6971 1493.1781 1565.2812 1587.2106 1631.6348 2854.8272 2890.6725 2909.0551 2921.8173 2976.5142 2982.5389 3029.5850 3057.3345 3073.7807 3091.4487 3121.5720 3129.1866 3143.0241 3161.0097 3217.9552 3532.4927 3537.1599 3541.0969 3544.8109 3614.2152 5.2086 5.4226 5.4153 4.1616 5.5343 2.9635 3.4716 4.5961 5.1492 3.9339 3.7811 3.8432 3.3095 3.5038 3.5822 2.0084 3.6386 1.2559 4.6745 4.3980 2.8132 2.8542 3.3502 1.1494 2.3278 1.4771 2.7728 1.3998 3.3447 3.9461 5.7186 4.5617 3.1614 2.9010 4.1340 3.3002 3.6568 1.3669 3.5514 3.6890 1.3649 1.5276 4.4299 1.4714 5.1211 2.4793 1.3785 3.8214 7.2800 1.3568 3.3212 2.9312 2.0945 2.4022 4.0377 3.2604 2.2868 3.0904 3.1539 1.6819 2.1846 2.5624 1.5485 1.2105 1.1382 1.2496 1.4884 1.1904 1.8328 1.5876 1.5217 1.5561 1.3727 1.5869 1.2622 1.2667 1.3962 1.3044 1.3540 1.3665 1.3120 1.7229 1.4163 1.2321 1.5066 5.3205 1.6062 2.3748 1.0905 3.9863 1.1028 3.0360 1.0962 1.4549 6.2910 6.2089 6.8455 1.0821 1.0698 1.0706 1.0815 1.0606 1.0845 1.0962 1.0950 1.0858 1.0928 1.0847 1.0891 1.0953 1.1001 1.0983 1.0658 1.0664 1.0751 1.0655 1.0809 0.0005 0.0018 0.0038 0.0081 0.0173 0.0174 0.0258 0.0428 0.0753 0.0992 0.1020 0.1092 0.1072 0.1244 0.1406 0.0952 0.1965 0.0804 0.3895 0.3826 0.2826 0.3029 0.3610 0.1354 0.2796 0.1845 0.3551 0.2043 0.4998 0.6023 0.9732 0.8884 0.6192 0.5878 0.9187 0.7940 1.1687 0.4516 1.1753 1.2917 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