Gaussian 09 GINC-KIMIK2072 CBGUSER 000132845 EM64L-G09RevD.01 9-Jul-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 232.19529999999992 1 1 AuxInfo=1/0/N:16,19,17,18,5,14,15,13,10,4,3,11,12,9,8,7,6,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:36NNCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6s7;s6;s7;s8;s11;s10s12;s9;s9;s12;s14;s15;s17s18;s3;s3;s4;s4;s5;s5;s10;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18832.inp" -scrdir="/scratch/" chk=000132845.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 000132845 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 2 3 6 4 7 5 20 21 5 22 23 24 25 8 9 8 10 11 14 15 13 26 12 27 13 16 28 17 29 18 30 31 32 33 19 34 19 35 36 1.4105 1.4229 1.3587 1.4458 1.3672 1.5541 1.0936 1.0922 1.5497 1.0915 1.0928 1.0937 1.0975 1.468 1.4348 1.438 1.3957 1.4067 1.3954 1.3954 1.3984 1.0845 1.4005 1.0866 1.3964 1.4939 1.0882 1.3949 1.0875 1.3949 1.0875 1.0954 1.0953 1.0945 1.3947 1.086 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 1 5 5 20 2 2 2 5 5 22 3 3 3 4 4 24 1 1 8 2 2 8 6 6 7 6 6 14 7 7 13 8 8 12 11 11 13 10 10 12 9 9 17 9 9 18 12 12 12 31 31 32 14 14 19 15 15 19 17 17 18 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 3 6 6 4 7 7 5 20 21 20 21 21 5 22 23 22 23 23 4 24 25 24 25 25 8 9 9 8 10 10 7 11 11 14 15 15 13 26 26 12 27 27 13 16 16 12 28 28 17 29 29 18 30 30 31 32 33 32 33 33 19 34 34 19 35 35 18 36 36 113.4425 107.7689 138.7842 110.9482 112.4563 136.5946 101.2927 109.3554 111.8416 111.2941 112.0122 110.6979 101.7745 109.9525 107.5955 113.0499 112.0043 111.8529 106.9359 112.4977 108.5723 112.5563 108.696 107.475 107.1721 123.6739 129.154 104.831 132.6791 122.4899 107.7716 133.9602 118.2681 120.0316 120.0434 119.9251 117.329 121.617 121.054 119.1192 120.2284 120.6524 121.2738 119.2869 119.4393 121.52 118.4462 120.0337 120.0388 120.8559 119.1053 120.0363 120.8602 119.1036 111.2145 111.1191 110.0254 106.9496 108.6794 108.7527 119.9976 120.0081 119.9943 119.9976 120.0076 119.9948 120.0046 119.999 119.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 2 2 2 6 6 6 2 2 3 3 1 1 1 7 7 7 1 1 4 4 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 1 1 9 9 1 1 8 8 2 2 10 10 2 2 8 8 6 6 7 7 6 6 15 15 6 6 14 14 7 7 26 26 8 8 27 27 11 11 16 16 11 11 11 13 13 13 9 9 29 29 9 9 30 30 14 14 34 34 15 15 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 2 2 2 2 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 7 4 7 5 20 21 5 20 21 8 9 8 9 5 22 23 5 22 23 8 10 8 10 4 24 25 4 24 25 4 24 25 3 24 25 3 24 25 3 24 25 7 11 7 11 14 15 14 15 6 11 6 11 13 26 13 26 12 27 12 27 17 29 17 29 18 30 18 30 12 28 12 28 13 16 13 16 10 28 10 28 31 32 33 31 32 33 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 36 0.3775 -179.3484 179.7576 0.0318 13.9936 -103.565 133.4525 -165.1105 77.3309 -45.6516 0.0215 -179.9707 179.1584 -0.8338 -14.6163 -134.6931 103.2637 165.015 44.9382 -77.1051 -0.0706 179.9673 -179.6979 0.34 -22.4507 -146.5153 94.6659 93.6893 -30.3754 -149.1942 -141.7877 94.1476 -24.6712 22.7648 146.7935 -94.2701 140.6379 -95.3334 23.603 -91.8988 32.1299 151.0663 -0.0644 -179.9751 179.9273 0.0165 -90.0003 89.9951 90.0093 -89.9953 0.0807 -179.9923 -179.9524 -0.0253 179.9546 0.0057 -0.0019 -179.9509 179.9352 -0.1718 0.0317 179.9247 -179.9825 0.0338 0.0221 -179.9616 179.987 -0.0357 -0.0176 179.9597 0.0228 -179.8666 179.9721 0.0827 -0.0122 -179.9711 -179.9046 0.1364 -0.0162 179.8714 179.9427 -0.1697 29.1285 148.152 -91.3448 -150.8312 -31.8077 88.6954 -0.017 -179.9957 179.967 -0.0117 0.0081 179.9943 -179.9696 0.0166 0.0074 -179.9858 179.9861 -0.0071 -0.003 179.9902 -179.9892 0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9994 LenP2D= 32708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.78D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00312 0.00582 0.00949 0.01401 0.01582 0.01689 0.01721 0.01813 0.01949 0.01986 0.02058 0.02076 0.02125 0.02128 0.02136 0.02143 0.02156 0.02158 0.02162 0.02173 0.02184 0.02298 0.02443 0.03132 0.03335 0.03679 0.05042 0.05299 0.05784 0.06054 0.07025 0.07115 0.07251 0.07427 0.08332 0.08612 0.09269 0.10754 0.15335 0.15883 0.15955 0.15997 0.16000 0.16004 0.16011 0.16043 0.16069 0.16199 0.16240 0.20633 0.21016 0.22006 0.22041 0.22412 0.22525 0.23590 0.23963 0.24002 0.24970 0.25211 0.25737 0.26650 0.27234 0.31226 0.33368 0.33834 0.34084 0.34241 0.34267 0.34364 0.34421 0.34479 0.34570 0.34630 0.34785 0.34999 0.35147 0.35158 0.35257 0.35271 0.35276 0.35415 0.35560 0.35796 0.37530 0.38563 0.39038 0.40461 0.41845 0.42223 0.42625 0.42998 0.44712 0.45897 0.46293 0.46418 0.46498 0.46666 0.47869 0.50220 0.52615 RFO step: Lambda=-1.39874075D-07. 1 2 0.00061901 0.00000028 0.00000164 0.00000163 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 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 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 2.63864 2.80362 2.59181 2.78840 2.60945 2.94400 2.08590 2.08017 2.94697 2.08165 2.08812 2.07855 2.08203 2.72721 2.77586 2.72777 2.67388 2.69122 2.69116 2.69075 2.64737 2.06617 2.65447 2.06706 2.72484 2.86371 2.07127 2.66305 2.07104 2.66316 2.06906 2.08269 2.08941 2.08943 2.67360 2.06827 2.67363 2.06824 2.06846 1.93237 1.93788 2.41183 1.95416 1.89329 2.43513 1.78703 1.91443 1.91864 1.95413 1.98141 1.90486 1.77995 1.92365 1.92491 1.96281 1.96530 1.90443 1.83255 1.94627 1.92193 1.94963 1.92085 1.89248 1.85003 2.15341 2.27969 1.86910 2.28370 2.13032 1.87443 2.32159 2.08657 2.11975 2.08294 2.08049 2.03488 2.13163 2.11665 2.08163 2.10211 2.09926 2.08354 2.12029 2.07934 2.14914 2.07194 2.06203 2.09933 2.10200 2.08062 2.09803 2.09432 2.09010 1.95344 1.93964 1.93971 1.88126 1.88015 1.86593 2.09750 2.09039 2.09524 2.09883 2.08918 2.09515 2.09218 2.09528 2.09573 0.00274 -3.10904 3.10311 -0.00866 0.29690 -1.78061 2.40798 -2.78697 1.41870 -0.67590 0.01011 -3.12024 3.09387 -0.03649 -0.30028 -2.38820 1.79109 2.79773 0.70982 -1.39408 0.00332 -3.12556 -3.09566 0.05864 -0.46711 -2.58143 1.60006 1.58227 -0.53204 -2.63374 -2.53432 1.63455 -0.46714 0.46657 2.57867 -1.60134 2.52669 -1.64440 0.45878 -1.59619 0.51591 2.61910 -0.00778 3.09537 3.12145 -0.05858 -0.69282 2.45373 2.46300 -0.67363 0.00275 -3.10654 3.13300 0.02371 3.12103 -0.01346 -0.00623 -3.14072 -3.12118 -0.00053 -0.02175 3.09890 -3.13732 -0.04951 -0.00068 3.08713 3.14145 -0.04153 0.00470 3.10491 -0.01297 -3.14140 3.12159 -0.00684 0.00353 3.13848 -3.11715 0.01780 0.01460 -3.14008 -3.12050 0.00800 0.00612 2.11052 -2.09690 3.14109 -1.03770 1.03806 -0.00332 3.12601 -3.09178 0.03754 -0.00475 3.12928 -3.10505 0.02898 0.00331 -3.14091 -3.12599 0.01298 0.00073 -3.13824 -3.13327 0.01095 0.00006 -0.00016 -0.00006 0.00004 -0.00004 0.00006 0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00005 -0.00005 -0.00024 0.00006 -0.00012 0.00005 0.00012 -0.00019 -0.00012 -0.00004 -0.00011 0.00015 0.00008 0.00021 -0.00062 -0.00016 0.00019 -0.00012 0.00028 0.00008 -0.00002 -0.00012 0.00001 0.00000 -0.00004 0.00003 0.00002 0.00000 0.00006 0.00003 -0.00013 0.00005 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00008 0.00004 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00007 0.00002 -0.00013 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00013 -0.00005 0.00016 -0.00007 0.00016 0.00019 -0.00017 -0.00010 0.00000 0.00000 0.00007 -0.00017 0.00022 -0.00015 0.00003 -0.00022 -0.00003 -0.00010 0.00011 -0.00004 0.00026 0.00005 0.00008 -0.00013 0.00005 0.00000 -0.00005 -0.00005 0.00004 0.00001 -0.00027 0.00026 0.00000 0.00002 0.00003 -0.00005 0.00010 -0.00007 -0.00003 -0.00010 -0.00007 0.00017 0.00003 0.00006 -0.00009 0.00002 -0.00008 0.00007 -0.00003 -0.00006 0.00007 -0.00028 -0.00019 0.00027 -0.00008 0.00004 0.00025 -0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00132 -0.00084 -0.00061 -0.00012 0.00144 0.00159 0.00137 0.00043 0.00059 0.00036 0.00001 -0.00014 0.00102 0.00087 0.00053 0.00025 0.00028 -0.00018 -0.00046 -0.00043 0.00018 0.00005 0.00088 0.00075 -0.00106 -0.00104 -0.00128 -0.00099 -0.00097 -0.00121 -0.00120 -0.00118 -0.00142 0.00031 0.00020 0.00058 0.00049 0.00038 0.00075 0.00058 0.00047 0.00085 0.00011 0.00022 0.00027 0.00038 -0.00005 -0.00016 -0.00024 -0.00035 -0.00018 -0.00028 -0.00006 -0.00016 0.00019 0.00025 0.00004 0.00010 0.00002 -0.00054 0.00015 -0.00042 0.00025 0.00023 0.00036 0.00034 -0.00009 -0.00042 -0.00020 -0.00052 0.00009 0.00019 0.00004 0.00014 -0.00002 -0.00022 0.00054 0.00034 -0.00010 -0.00020 0.00010 -0.00001 -0.00074 -0.00116 -0.00079 -0.00094 -0.00136 -0.00099 -0.00023 -0.00008 -0.00021 -0.00005 -0.00010 -0.00012 0.00023 0.00021 -0.00007 0.00001 -0.00022 -0.00014 0.00023 0.00015 0.00025 0.00018 2.63885 2.80301 2.59165 2.78859 2.60933 2.94429 2.08598 2.08016 2.94686 2.08166 2.08812 2.07851 2.08206 2.72723 2.77586 2.72782 2.67391 2.69109 2.69120 2.69074 2.64737 2.06616 2.65449 2.06708 2.72492 2.86375 2.07126 2.66302 2.07105 2.66314 2.06905 2.08276 2.08943 2.08930 2.67358 2.06828 2.67364 2.06825 2.06847 1.93238 1.93787 2.41186 1.95403 1.89324 2.43530 1.78696 1.91459 1.91883 1.95397 1.98131 1.90486 1.77995 1.92372 1.92474 1.96303 1.96516 1.90445 1.83232 1.94624 1.92183 1.94975 1.92081 1.89274 1.85007 2.15349 2.27956 1.86915 2.28370 2.13027 1.87439 2.32163 2.08658 2.11948 2.08320 2.08049 2.03490 2.13166 2.11661 2.08172 2.10203 2.09923 2.08344 2.12022 2.07951 2.14916 2.07200 2.06195 2.09935 2.10192 2.08068 2.09800 2.09426 2.09017 1.95316 1.93946 1.93998 1.88118 1.88019 1.86618 2.09747 2.09042 2.09523 2.09886 2.08917 2.09513 2.09218 2.09528 2.09572 0.00141 -3.10988 3.10251 -0.00878 0.29834 -1.77902 2.40934 -2.78654 1.41928 -0.67554 0.01012 -3.12038 3.09488 -0.03562 -0.29975 -2.38795 1.79138 2.79755 0.70936 -1.39451 0.00351 -3.12551 -3.09478 0.05939 -0.46817 -2.58247 1.59878 1.58128 -0.53301 -2.63495 -2.53552 1.63338 -0.46856 0.46688 2.57887 -1.60076 2.52718 -1.64402 0.45954 -1.59560 0.51638 2.61994 -0.00768 3.09560 3.12171 -0.05820 -0.69288 2.45357 2.46276 -0.67398 0.00257 -3.10682 3.13294 0.02355 3.12122 -0.01321 -0.00619 -3.14062 -3.12116 -0.00107 -0.02160 3.09848 -3.13707 -0.04928 -0.00032 3.08747 3.14136 -0.04195 0.00451 3.10438 -0.01288 -3.14121 3.12162 -0.00670 0.00351 3.13826 -3.11661 0.01814 0.01450 -3.14028 -3.12041 0.00799 0.00539 2.10936 -2.09769 3.14015 -1.03906 1.03707 -0.00355 3.12594 -3.09199 0.03749 -0.00484 3.12916 -3.10482 0.02918 0.00324 -3.14090 -3.12620 0.01284 0.00096 -3.13808 -3.13302 0.01113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000018 0.003392 0.000619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.494463e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 2 3 6 4 7 5 20 21 5 22 23 24 25 8 9 8 10 11 14 15 13 26 12 27 13 16 28 17 29 18 30 31 32 33 19 34 19 35 36 1.3963 1.4836 1.3715 1.4756 1.3809 1.5579 1.1038 1.1008 1.5595 1.1016 1.105 1.0999 1.1018 1.4432 1.4689 1.4435 1.415 1.4241 1.4241 1.4239 1.4009 1.0934 1.4047 1.0938 1.4419 1.5154 1.0961 1.4092 1.0959 1.4093 1.0949 1.1021 1.1057 1.1057 1.4148 1.0945 1.4148 1.0945 1.0946 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 1 5 5 20 2 2 2 5 5 22 3 3 3 4 4 24 1 1 8 2 2 8 6 6 7 6 6 14 7 7 13 8 8 12 11 11 13 10 10 12 9 9 17 9 9 18 12 12 12 31 31 32 14 14 19 15 15 19 17 17 18 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 3 6 6 4 7 7 5 20 21 20 21 21 5 22 23 22 23 23 4 24 25 24 25 25 8 9 9 8 10 10 7 11 11 14 15 15 13 26 26 12 27 27 13 16 16 12 28 28 17 29 29 18 30 30 31 32 33 32 33 33 19 34 34 19 35 35 18 36 36 110.7167 111.0321 138.1874 111.9651 108.4775 139.5229 102.3892 109.6888 109.9298 111.9634 113.5264 109.1404 101.9839 110.217 110.2893 112.4608 112.6036 109.1156 104.9972 111.5128 110.1183 111.7058 110.0566 108.4311 105.9987 123.381 130.6164 107.0915 130.8465 122.0581 107.3971 133.0174 119.5515 121.4527 119.3434 119.2033 116.5901 122.1332 121.2754 119.2686 120.4419 120.2786 119.3779 121.4836 119.1374 123.1364 118.7137 118.1458 120.2828 120.4359 119.2106 120.2083 119.9956 119.7537 111.9238 111.1333 111.1373 107.7882 107.7247 106.9102 120.1777 119.7704 120.0481 120.2542 119.7013 120.0431 119.8729 120.0507 120.0763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 6 6 2 2 2 6 6 6 2 2 3 3 1 1 1 7 7 7 1 1 4 4 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 1 1 9 9 1 1 8 8 2 2 10 10 2 2 8 8 6 6 7 7 6 6 15 15 6 6 14 14 7 7 26 26 8 8 27 27 11 11 16 16 11 11 11 13 13 13 9 9 29 29 9 9 30 30 14 14 34 34 15 15 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 2 2 2 2 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 7 4 7 5 20 21 5 20 21 8 9 8 9 5 22 23 5 22 23 8 10 8 10 4 24 25 4 24 25 4 24 25 3 24 25 3 24 25 3 24 25 7 11 7 11 14 15 14 15 6 11 6 11 13 26 13 26 12 27 12 27 17 29 17 29 18 30 18 30 12 28 12 28 13 16 13 16 10 28 10 28 31 32 33 31 32 33 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 0.1568 -178.1347 177.7952 -0.4963 17.0114 -102.0217 137.9669 -159.6816 81.2854 -38.7261 0.5795 -178.7766 177.2654 -2.0907 -17.205 -136.8336 102.6219 160.2983 40.6697 -79.8748 0.1904 -179.0815 -177.3683 3.3598 -26.7636 -147.9048 91.6768 90.6575 -30.4837 -150.9021 -145.2057 93.6531 -26.7653 26.7324 147.7467 -91.7497 144.7685 -94.2172 26.2864 -91.4548 29.5596 150.0631 -0.446 177.3519 178.8457 -3.3564 -39.6959 140.5882 141.1195 -38.5964 0.1575 -177.9918 179.5076 1.3583 178.822 -0.7712 -0.3569 -179.95 -178.8302 -0.0304 -1.2459 177.5539 -179.7553 -2.8366 -0.0389 176.8797 179.9919 -2.3795 0.2695 177.8981 -0.743 -179.989 178.8539 -0.3921 0.2022 179.8214 -178.5996 1.0196 0.8366 -179.9134 -178.7917 0.4584 0.3509 120.9237 -120.1436 179.9711 -59.4561 59.4766 -0.19 179.1074 -177.1462 2.1511 -0.272 179.2945 -177.9063 1.6602 0.1896 -179.9608 -179.1058 0.7438 0.0417 -179.8079 -179.5233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.19529999999992 AuxInfo=1/0/N:16,19,17,18,5,14,15,13,10,4,3,11,12,9,8,7,6,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:36NNCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6s7;s6;s7;s8;s11;s10s12;s9;s9;s12;s14;s15;s17s18;s3;s3;s4;s4;s5;s5;s10;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.410540 0.000000 1.422880 2.368780 0.000000 2.353375 1.445845 2.493945 0.000000 2.303418 2.325178 1.554067 1.549691 0.000000 1.358725 2.237303 2.603710 3.532310 3.649606 0.000000 2.309158 1.367218 3.583810 2.613821 3.678302 2.347638 0.000000 2.275734 2.223401 3.697237 3.666282 4.323001 1.468005 1.437967 0.000000 2.463044 3.621971 3.234824 4.804035 4.592705 1.434787 3.751290 2.621733 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15929 0.83081 0.84682 0.69349 0.88818 1.03893 1.12611 0.06113 0.03474 0.38847 1.15918 0.83092 0.83180 0.70613 0.85997 1.01915 1.19361 0.05069 0.06682 0.39613 1.17421 0.81424 0.74011 0.62593 0.93023 0.75828 0.99765 0.09372 0.03599 0.23091 1.17425 0.81424 0.73984 0.62974 0.93850 0.74151 0.99123 0.10281 0.04370 0.22999 1.17424 0.81424 0.72686 0.65063 0.80166 0.92538 0.95758 0.03329 0.15291 0.23111 1.17431 0.81376 0.76207 0.39191 0.97693 0.81445 0.79312 -0.13247 0.01877 0.20164 1.17426 0.81388 0.76454 0.27041 0.97061 0.82647 0.83023 -0.17871 -0.01525 0.18760 1.17428 0.81381 0.74919 0.49857 0.86315 0.94417 0.82712 -0.11163 -0.06501 0.23507 1.17419 0.81385 0.75094 0.37890 0.88400 0.84717 0.94485 -0.09742 0.17600 -0.20489 1.17428 0.81408 0.74654 0.54336 0.91111 0.94590 0.79739 0.08378 0.11815 0.23456 1.17433 0.81388 0.75002 0.59715 0.94647 0.92446 0.76139 0.17877 0.18130 0.20948 1.17437 0.81397 0.76239 0.35497 0.91925 0.93165 0.74797 -0.25949 -0.13148 0.20714 1.17440 0.81397 0.75896 0.56442 0.96246 0.91995 0.73385 0.14518 0.05823 0.21371 1.17436 0.81395 0.75394 0.54521 0.91375 0.78152 0.93529 0.08982 0.22001 0.16346 1.17436 0.81395 0.75373 0.54405 0.91415 0.78252 0.93420 0.09001 0.22699 0.15789 1.17413 0.81431 0.72396 0.73164 0.94791 0.87366 0.94235 0.23052 0.13845 0.22698 1.17438 0.81410 0.75823 0.51739 0.90328 0.76823 0.95246 0.03667 0.19779 0.09264 1.17438 0.81410 0.75807 0.51782 0.90320 0.76776 0.95301 0.03632 0.19445 0.09686 1.17440 0.81410 0.75989 0.53383 0.93448 0.76312 0.91969 0.15406 0.21084 -0.03921 0.51313 0.20158 0.51009 0.19747 0.51328 0.20994 0.51620 0.20690 0.51077 0.21091 0.51354 0.21480 0.51476 0.21747 0.51403 0.20820 0.51444 0.21713 0.51738 0.22408 0.51739 0.22364 0.51179 0.24895 0.51143 0.24960 0.50905 0.23384 0.51673 0.22453 0.51675 0.22461 0.51659 0.22107 1.4567 -4.6747 -0.0550 4.8967 -68.0025 -69.5375 -102.4682 -2.9380 -0.1618 -0.0800 12.0003 10.4652 -22.4654 -2.9380 -0.1618 -0.0800 -6.5791 -70.3860 -1.8678 39.1469 41.8005 1.6339 -28.3325 -3.1479 -0.3592 0.6004 -3255.3889 -2154.2709 -346.8403 -141.6287 3.5243 30.4099 5.2739 -3.8058 -4.4112 -944.0785 -685.4593 -479.6081 -1.4225 1.7779 -34.3498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:16,19,17,18,5,14,15,13,10,4,3,11,12,9,8,7,6,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:36NNCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6s7;s6;s7;s8;s11;s10s12;s9;s9;s12;s14;s15;s17s18;s3;s3;s4;s4;s5;s5;s10;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.396308 0.000000 1.483614 2.369898 0.000000 2.380810 1.475560 2.473131 0.000000 2.370644 2.358985 1.557899 1.559472 0.000000 1.371527 2.281527 2.667473 3.601161 3.718492 0.000000 2.253577 1.380862 3.582964 2.680268 3.718377 2.326390 0.000000 2.248317 2.272006 3.729635 3.745897 4.379166 1.443177 1.443473 0.000000 2.501155 3.685995 3.294332 4.877488 4.648994 1.468923 3.771805 2.645864 0.000000 3.645575 2.542570 4.890597 3.431058 4.748265 3.678768 1.414956 2.500779 5.075891 0.000000 3.655759 3.613358 5.129016 5.063431 5.791755 2.629682 2.477809 1.424134 3.372407 2.897309 0.000000 4.623954 4.179619 6.100662 5.490531 6.493673 3.844753 2.823110 2.440770 4.753449 2.500033 1.404684 0.000000 4.589541 3.735112 5.972985 4.792538 6.028098 4.222808 2.395669 2.808348 5.429772 1.400928 2.457540 1.441921 0.000000 3.073646 4.405226 3.321844 5.352431 4.860566 2.523662 4.779477 3.831453 1.424099 6.134292 4.626204 5.988299 6.604212 0.000000 3.685479 4.711734 4.542455 5.984642 5.792191 2.497020 4.516782 3.203694 1.423885 5.657200 3.430509 4.796474 5.728598 2.456466 0.000000 6.078073 5.694470 7.561081 6.997848 8.003994 5.169166 4.337247 3.845815 5.849415 3.861275 2.548140 1.515410 2.550193 7.076172 5.625901 0.000000 4.447596 5.793675 4.564063 6.723862 6.108777 3.810247 6.111423 5.041853 2.457229 7.441216 5.624057 7.018857 7.792974 1.409223 2.829572 7.943328 0.000000 4.887995 6.028511 5.511778 7.234523 6.869019 3.792130 5.908790 4.584742 2.456177 7.054595 4.694429 6.038780 7.069476 2.827908 1.409282 6.690132 2.448962 0.000000 5.199435 6.486780 5.524939 7.556431 7.009028 4.307327 6.590557 5.350935 2.838563 7.842499 5.656462 7.044775 7.998774 2.447870 2.448876 7.778584 1.414807 1.414825 0.000000 2.126730 2.978436 1.103812 2.998283 2.220762 3.147956 4.145055 4.241433 3.596901 5.424843 5.591215 6.582878 6.485790 3.241239 4.967859 8.015236 4.434998 5.812429 5.597144 0.000000 2.127485 3.212463 1.100779 3.398356 2.237822 2.954858 4.293538 4.194696 3.165421 5.641634 5.519439 6.607756 6.629308 3.093190 4.246028 8.013757 4.124084 5.041380 4.994461 1.796360 0.000000 3.217980 2.124649 3.388862 1.101562 2.226659 4.312320 2.985768 4.220944 5.641175 3.373276 5.419787 5.638438 4.750816 6.266191 6.603086 7.104289 7.622763 7.899796 8.350340 4.039506 4.166429 0.000000 3.001134 2.128153 3.013699 1.104986 2.231049 4.176937 3.164472 4.266812 5.434063 3.737246 5.520280 5.862141 5.088230 5.751439 6.643402 7.337498 7.133697 7.867674 8.083852 3.160511 4.059181 1.797678 0.000000 3.294799 3.284444 2.212155 2.215975 1.099919 4.655413 4.658420 5.363690 5.489408 5.611226 6.780108 7.462571 6.934879 5.475389 6.704890 8.976761 6.661957 7.699406 7.685067 2.434319 2.821436 2.816382 2.447064 0.000000 2.888527 2.877486 2.195835 2.196431 1.101761 4.092000 4.093744 4.716739 4.952617 5.059506 6.078237 6.759829 6.298333 5.299543 5.907245 8.243156 6.461271 6.964265 7.210004 3.080602 2.423013 2.403988 3.085558 1.786053 0.000000 4.211136 2.902097 5.247399 3.318237 4.787831 4.525321 2.200749 3.500226 5.971855 1.093369 3.990543 3.490990 2.179096 6.945506 6.641338 4.729057 8.296761 8.044723 8.783258 5.765930 6.074199 3.010295 3.490854 5.528458 5.086580 0.000000 4.215114 4.462739 5.620409 5.936938 6.488677 2.965030 3.474172 2.191615 3.212383 3.990856 1.093839 2.172335 3.455252 4.428685 2.924949 2.769615 5.197132 4.000089 5.024470 6.022920 5.862843 6.370379 6.404637 7.471305 6.760173 5.083981 0.000000 5.629276 4.668057 6.972090 5.563410 6.895225 5.317487 3.393475 3.904136 6.519439 2.153925 3.436636 2.184388 1.096070 7.692667 6.767021 2.720384 8.873003 8.087245 9.051119 7.477551 7.658371 5.379562 5.780467 7.758810 7.139740 2.495293 4.344423 0.000000 2.881559 4.161554 2.840411 4.902617 4.373976 2.763520 4.751072 4.069784 2.193268 6.109065 5.041022 6.314079 6.742689 1.095949 3.454474 7.502472 2.166668 3.922991 3.434877 2.437862 2.829145 5.910995 5.139774 4.825405 4.990570 6.804408 5.021463 7.814479 0.000000 3.933098 4.702316 4.977760 6.037017 6.022938 2.711910 4.267352 2.962587 2.187476 5.231951 2.918905 4.162633 5.146200 3.450859 1.094898 4.901888 3.924055 2.171727 3.438578 5.556890 4.752585 6.498060 6.770381 7.024794 6.030096 6.240339 2.421295 6.127864 4.365241 0.000000 6.321626 6.173229 7.792621 7.564262 8.420053 5.233151 4.886589 4.085365 5.639108 4.677008 2.666301 2.181351 3.481159 6.832205 5.212806 1.102111 7.532012 6.108509 7.218623 8.214404 8.138162 7.771387 7.941725 9.409400 8.654835 5.632776 2.427134 3.796526 7.376693 4.504057 0.000000 6.676930 6.199993 8.142754 7.430999 8.455301 5.832889 4.837856 4.489842 6.551289 4.199421 3.283036 2.174203 2.858977 7.856176 6.224298 1.105666 8.720035 7.290709 8.475167 8.702766 8.554020 7.384933 7.851004 9.458037 8.574006 4.949962 3.548897 2.760092 8.322004 5.369246 1.783728 0.000000 6.653252 6.177464 8.122794 7.412616 8.531398 5.820394 4.825398 4.485293 6.547814 4.189118 3.278674 2.174263 2.859185 7.672838 6.453022 1.105678 8.563974 7.496617 8.489968 8.473134 8.676769 7.536491 7.601285 9.440317 8.871197 4.934841 3.533117 2.765370 7.998803 5.830403 1.783017 1.776572 0.000000 5.147527 6.502059 5.025414 7.292677 6.568469 4.692275 6.942040 5.963025 3.447378 8.287459 6.599886 7.978188 8.704670 2.171510 3.923979 8.913996 1.094482 3.441328 2.179519 4.697122 4.580534 8.250506 7.604139 6.967045 6.985400 9.092969 6.195494 9.782730 2.487774 5.018526 8.506244 9.730193 9.474944 0.000000 5.810534 6.868805 6.490570 8.110111 7.781284 4.666247 6.624534 5.270646 3.446099 7.666408 5.158267 6.405914 7.534302 3.922343 2.170804 6.859592 3.441305 1.094465 2.179467 6.860376 5.983056 8.696053 8.793958 8.652313 7.786707 8.683222 4.351165 8.493957 5.017443 2.495086 6.168199 7.361068 7.715925 4.346713 0.000000 6.273217 7.574391 6.513043 8.616984 8.002885 5.401890 7.681349 6.424763 3.933145 8.921313 6.652015 8.022072 9.032410 3.438922 3.439831 8.656933 2.179629 2.179920 1.094582 6.536645 5.916914 9.415612 9.136102 8.632835 8.178210 9.871455 5.941523 10.070935 4.335756 4.340800 8.014830 9.342090 9.361519 2.511003 2.511345 0.000000 0.4775442 0.3209823 0.1991649 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9972 LenP2D= 32537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.92D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -765.891500604177 -765.677875311903 0.213625292275 -766.127131265000 -0.449255953097 -766.170439395963 -0.043308130963 -766.225042829392 -0.054603433429 -766.241743445698 -0.016700616306 -766.243002055439 -0.001258609741 -766.243113073630 -0.000111018191 -766.243124904723 -0.000011831094 -766.243125502697 -0.000000597974 -766.243125664537 -0.000000161840 -766.243126010813 -0.000000346276 -766.243126104879 -0.000000094066 -766.243126142237 -0.000000037357 -766.243126144583 -0.000000002346 -766.243126144752 -0.000000000169 -766.243126144829 -0.000000000077 -766.243126144849 -0.000000000020 -766.243126145 18 7.633587103459e+02 -4.468103649968e+03 1.584918183908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.73108107e-01 -1.83916921e+00 -2.16425362e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036837274 0.051539176 0.003815056 -0.003726574 -0.017204651 0.004128105 0.000212890 -0.024300626 -0.004860415 -0.004950848 -0.005246978 -0.006138140 0.000489860 -0.010965089 0.009719311 0.036286146 0.009756709 -0.000250480 -0.025473612 0.000482476 -0.000717709 -0.015590018 -0.010438923 -0.001368049 -0.008183431 0.000785697 0.000006343 0.011362412 -0.005504048 -0.000688239 -0.006259313 0.001756022 0.000192806 -0.018264586 0.020062830 0.002466994 0.012256772 -0.023099679 -0.000873641 -0.001032801 0.000468571 -0.016187920 -0.001050336 -0.000296097 0.016262337 0.001175929 0.005394763 0.004343570 -0.004622090 0.002075629 -0.010020888 -0.004802454 0.001624388 0.010034121 -0.012262506 0.004678172 0.000323541 -0.006442403 -0.002278974 -0.004870797 -0.005130742 0.000894788 0.001606323 0.005454236 -0.004654927 0.002086275 0.006994725 -0.007890322 -0.005100303 -0.000486554 -0.002631010 -0.002892733 -0.000138127 -0.002040555 0.003509636 0.004922960 -0.004122882 -0.000185762 -0.003391446 0.004368098 0.000456450 0.003970925 0.002302403 0.000354731 0.004058466 -0.000844305 -0.004282245 0.004143420 -0.001007188 0.004280343 -0.003557173 0.004326489 -0.000096788 0.005455883 0.002171044 0.000275220 0.002004781 0.005693311 -0.005439383 -0.002361675 0.001119689 -0.005191563 -0.002337514 0.000856351 0.005237349 -0.005562476 0.002169648 0.000066543 0.051539176 0.010144433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.262864171345 -766.262880177437 -0.000016006092 -766.262880034941 0.000000142496 -766.262880235372 -0.000000200431 -766.262880246995 -0.000000011623 -766.262880249485 -0.000000002489 -766.262880249662 -0.000000000177 -766.262880249686 -0.000000000024 -766.262880249668 0.000000000018 -766.262880250 9 7.623921556234e+02 -4.442904475785e+03 1.572940305762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -14.249393 -14.235119 -10.112037 -10.101443 -10.098652 -10.097372 -10.061039 -10.060786 -10.054546 -10.044634 -10.041826 -10.037744 -10.036437 -10.034370 -10.031384 -10.024416 -10.023762 -10.023107 -9.993365 -1.156121 -0.962682 -0.948314 -0.900124 -0.892475 -0.839260 -0.825187 -0.812355 -0.797271 -0.782478 -0.758137 -0.732474 -0.695125 -0.691771 -0.681125 -0.664224 -0.647537 -0.622930 -0.608760 -0.594060 -0.580862 -0.572859 -0.545929 -0.543296 -0.541937 -0.540762 -0.525827 -0.522125 -0.509347 -0.499113 -0.498512 -0.493834 -0.483711 -0.480514 -0.459634 -0.453936 -0.451301 -0.439444 -0.432562 -0.431056 -0.425363 -0.419543 -0.405454 -0.358759 -0.354241 -0.347873 -0.324386 -0.222865 -0.169548 -0.158384 -0.152836 -0.123985 -0.081634 -0.072344 -0.065507 -0.060558 -0.039849 -0.033405 -0.029479 -0.022096 -0.011219 -0.005080 -0.002547 0.001324 0.018682 0.025458 0.029764 0.032607 0.035664 0.041583 0.045401 0.052633 0.059491 0.061176 0.065640 0.070652 0.074042 0.083114 0.085332 0.089749 0.094934 0.098256 0.103107 0.114501 0.123654 0.132339 0.136829 0.143050 0.145993 0.149565 0.155451 0.159394 0.164854 0.168606 0.179728 0.184411 0.188928 0.190900 0.211127 0.215659 0.223420 0.225911 0.239474 0.241758 0.249125 0.253052 0.255514 0.258665 0.265629 0.272623 0.273962 0.278513 0.280314 0.287767 0.291298 0.296434 0.298780 0.307053 0.308495 0.322398 0.327192 0.351273 0.357121 0.363719 0.380152 0.386922 0.399118 0.402524 0.412690 0.423788 0.437416 0.451062 0.456272 0.485901 0.499569 0.509871 0.512341 0.528508 0.539627 0.548315 0.557340 0.567098 0.599483 0.612555 0.635490 0.646602 0.701438 0.720494 0.742763 0.751761 0.770121 0.777017 0.787633 0.809456 0.824473 0.834502 0.839655 0.850768 0.858368 0.868394 0.892517 0.923565 0.928279 0.938893 0.941413 0.962125 0.964916 0.976435 0.995628 1.016321 1.020657 1.046651 1.061562 1.080809 1.096262 1.102802 1.150973 1.176991 1.198279 1.222088 1.238271 1.261392 1.318862 1.329029 1.391098 1.415815 22.136103 22.309283 22.337564 22.387610 22.418101 22.436383 22.442907 22.459088 22.485714 22.497493 22.525329 22.553134 22.561723 22.582762 22.600171 22.657138 22.660679 31.311506 31.381184 22.044441 22.044230 15.953497 15.957710 15.958000 15.952839 15.951667 15.956942 15.953955 15.954456 15.956218 15.955015 15.953613 15.954394 15.954309 15.955345 15.955748 15.955561 15.955553 1.906947 1.956903 1.494023 1.523316 1.511265 1.647037 1.631690 1.629919 1.618074 1.706256 1.498157 1.517745 1.631969 1.577982 1.499223 1.501802 1.427364 1.132288 1.281979 1.468598 1.408954 1.394473 1.214063 1.312182 1.216050 1.339404 1.291343 1.329045 1.371684 1.335954 1.351498 1.226258 1.318615 0.976735 1.088952 1.246378 1.062295 1.450052 1.295251 1.252991 1.391866 1.378218 1.322567 1.347639 1.217684 1.145776 1.424120 1.758077 1.445142 1.387367 1.608453 1.674992 2.087528 1.763409 1.927361 1.243635 1.334823 1.526273 1.466223 1.523924 1.242635 1.378978 1.332661 1.146428 1.286832 1.201157 1.373248 1.237102 1.346170 1.319755 1.322830 1.601122 1.173975 1.223576 1.269587 1.434127 1.413558 1.642950 1.077951 1.543645 1.591325 1.264537 1.183159 1.439595 1.416981 1.678890 1.342770 1.332501 1.314898 1.379184 1.521313 1.361176 1.306722 1.552743 1.530879 1.630783 1.600065 1.339895 1.498411 1.675447 1.730063 1.714621 1.972362 1.713170 1.649973 1.898634 1.703857 1.869381 1.809981 1.816502 1.754664 1.810132 1.814889 2.050722 1.727667 1.780825 1.746213 2.046409 2.307633 2.271729 2.230369 1.939967 2.120219 1.595616 2.067588 2.362871 1.893407 1.668035 1.846914 2.031693 1.920526 2.377025 2.336712 2.448519 2.363135 3.329132 2.405112 2.119568 1.893700 2.494863 2.320908 2.158363 2.447898 2.415990 2.283724 2.407727 2.437114 2.551141 2.698632 2.758802 2.630206 2.925562 2.887059 2.909584 2.913896 2.865838 2.970460 2.860913 2.995241 2.869015 2.788801 2.852473 2.758172 2.900074 2.798298 2.800611 2.677681 2.569325 2.696332 2.657551 2.778055 2.793269 2.719956 2.678952 2.845279 2.928292 2.683895 2.977974 2.694984 2.929242 2.822287 3.010141 2.946446 3.594046 3.341617 3.746236 57.413280 57.406699 57.411195 57.415830 57.398609 57.405347 57.412725 57.403862 57.380979 57.399675 57.396532 57.395933 57.396980 57.397052 57.393298 57.379493 57.383419 80.092293 80.050696 7.623921556234D+02 PT7083.200S Sun Jul 9 14:09:40 2017 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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.067974 -0.114396 -0.401272 -0.405797 -0.467891 0.185484 0.355960 0.071281 0.332403 -0.369162 -0.537249 0.479252 -0.345129 -0.391314 -0.391856 -0.803910 -0.215182 -0.215984 -0.225200 0.285288 0.292439 0.276779 0.276907 0.278313 0.271659 0.267774 0.277773 0.268429 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6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15930 0.83084 0.83878 0.73336 0.88276 1.01978 1.13578 0.07453 0.08043 0.38501 1.15921 0.83092 0.83136 0.72378 0.86467 1.01118 1.18272 0.04983 0.07267 0.39030 1.17431 0.81423 0.73989 0.64423 0.92424 0.73308 0.98327 0.10685 0.04198 0.21224 1.17431 0.81426 0.73858 0.64282 0.93653 0.72001 0.98576 0.10745 0.04742 0.22215 1.17426 0.81425 0.72564 0.66079 0.80316 0.91479 0.95611 0.03144 0.14211 0.24075 1.17435 0.81378 0.76268 0.39349 0.96783 0.80719 0.80110 -0.15039 -0.01968 0.19694 1.17430 0.81389 0.76305 0.31654 0.96542 0.81416 0.82750 -0.14486 -0.01848 0.18593 1.17426 0.81381 0.74723 0.49797 0.87103 0.93649 0.83335 -0.11383 -0.06677 0.23054 1.17429 0.81392 0.74981 0.43943 0.87320 0.87560 0.87772 -0.10912 0.03417 -0.06571 1.17431 0.81410 0.74680 0.55272 0.90574 0.93871 0.79366 0.08274 0.11898 0.23568 1.17435 0.81391 0.74960 0.59267 0.94242 0.91077 0.76690 0.17454 0.17476 0.22610 1.17444 0.81399 0.75995 0.40180 0.90905 0.91350 0.74170 -0.23371 -0.13047 0.20541 1.17444 0.81400 0.75818 0.57834 0.95103 0.91040 0.73038 0.13729 0.01268 0.21774 1.17438 0.81400 0.75206 0.55476 0.91122 0.84960 0.85209 0.04455 0.20692 0.17786 1.17439 0.81398 0.75358 0.57243 0.93367 0.82738 0.84806 0.11730 0.16530 0.17607 1.17417 0.81433 0.72209 0.74601 0.94314 0.86348 0.93527 0.24183 0.14078 0.22170 1.17441 0.81411 0.75644 0.54687 0.91979 0.83368 0.85114 0.08723 0.11206 0.14534 1.17442 0.81411 0.75714 0.54213 0.90337 0.84830 0.85217 -0.01550 0.19296 0.15678 1.17445 0.81412 0.76072 0.54877 0.94255 0.82581 0.82349 0.13430 0.11435 0.07519 0.51063 0.21890 0.50715 0.19910 0.50875 0.21497 0.51012 0.21440 0.50786 0.22037 0.51085 0.21446 0.51041 0.22591 0.51229 0.21227 0.51153 0.23058 0.51634 0.25470 0.51447 0.22466 0.50968 0.25458 0.50505 0.24683 0.50498 0.24541 0.51284 0.23410 0.51256 0.23328 0.51226 0.22884 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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.140575 -0.116632 -0.374324 -0.389284 -0.463293 0.252719 0.302555 0.075920 0.336695 -0.363445 -0.526020 0.444347 -0.284459 -0.337435 -0.382156 -0.802795 -0.241066 -0.225876 -0.213747 0.270472 0.293751 0.276285 0.275480 0.271773 0.274688 0.263682 0.275443 0.257890 0.228960 0.260868 0.235736 0.248118 0.249612 0.253056 0.254160 0.258897 1.00000 5.23707660e-01 -1.82691335e+00 -1.44074785e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3311 -4.6436 -0.3662 4.8444 -64.8542 -64.4511 -107.2905 -2.5491 2.0300 9.1314 14.0111 14.4142 -28.4253 -2.5491 2.0300 9.1314 -20.7648 -65.4501 -4.2706 35.4096 35.1184 -6.8120 -12.8487 -7.5569 4.0446 -9.9850 -3243.6051 -2246.8455 -300.6614 -115.6086 16.5033 -22.5454 -106.1901 -52.7083 -155.9777 -940.5034 -735.9703 -475.7764 12.9759 -39.0358 -18.3799 0 -766.2628802 5.188E-9 3.831E-5 10.4168994,10.7165904,-21.1334898,-1.8951966,1.5092496,6.7889654 C01 [X(C17H17N2)] 0.4663699 -1.7665229 -0.1484168 @ -0.000137855 -0.000088240 0.000026561 0.000099968 0.000067598 -0.000023844 0.000035701 0.000220524 0.000001927 -0.000036590 -0.000071645 0.000063007 0.000055464 -0.000066042 0.000008236 0.000008979 -0.000084365 -0.000029712 -0.000052285 -0.000039085 -0.000021620 -0.000006387 0.000055310 -0.000007035 0.000014840 0.000054680 0.000036586 0.000008507 0.000011132 -0.000001150 0.000013033 -0.000055105 0.000033986 -0.000001821 0.000043234 0.000033871 0.000019135 -0.000070874 -0.000015511 -0.000016665 -0.000018025 -0.000002973 -0.000014084 0.000021006 -0.000009998 0.000062770 0.000019656 -0.000063447 0.000011454 0.000011137 -0.000005913 0.000006443 -0.000006402 -0.000004709 0.000003314 0.000000057 -0.000005305 -0.000001671 -0.000013834 -0.000014513 -0.000004037 -0.000001248 -0.000003277 0.000009423 -0.000002084 -0.000000541 -0.000013453 0.000000687 0.000003796 -0.000008906 0.000012684 0.000000860 0.000001510 0.000017429 0.000016110 0.000000981 -0.000000755 0.000001117 -0.000006803 0.000002175 -0.000023379 -0.000006265 0.000007173 -0.000005353 0.000007633 -0.000006509 0.000007392 -0.000000709 -0.000012382 0.000000893 -0.000020587 -0.000004422 -0.000009994 -0.000011625 -0.000016702 0.000006810 -0.000017160 -0.000004434 0.000012922 -0.000002885 0.000002464 0.000001569 0.000000226 0.000006849 -0.000002611 0.000000404 0.000008360 -0.000004761 232.19529999999992 AuxInfo=1/0/N:16,19,17,18,5,14,15,13,10,4,3,11,12,9,8,7,6,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:36NNCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6s7;s6;s7;s8;s11;s10s12;s9;s9;s12;s14;s15;s17s18;s3;s3;s4;s4;s5;s5;s10;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000132845 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H17N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.19529999999992 1 1 AuxInfo=1/0/N:16,19,17,18,5,14,15,13,10,4,3,11,12,9,8,7,6,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:36NNCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6s7;s6;s7;s8;s11;s10s12;s9;s9;s12;s14;s15;s17s18;s3;s3;s4;s4;s5;s5;s10;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30977.inp" -scrdir="/scratch/" chk=000132845-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 000132845 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000214 0.000061 0.027691 0.006172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.722078e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1341.3091188875 224 524 224 66 66 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 36 36 36 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 0 232.19529999999992 AuxInfo=1/0/N:16,19,17,18,5,14,15,13,10,4,3,11,12,9,8,7,6,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:36NNCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6s7;s6;s7;s8;s11;s10s12;s9;s9;s12;s14;s15;s17s18;s3;s3;s4;s4;s5;s5;s10;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.396308 0.000000 1.483613 2.369898 0.000000 2.380810 1.475559 2.473131 0.000000 2.370644 2.358985 1.557899 1.559473 0.000000 1.371527 2.281528 2.667473 3.601160 3.718492 0.000000 2.253577 1.380862 3.582963 2.680268 3.718377 2.326390 0.000000 2.248316 2.272006 3.729634 3.745897 4.379165 1.443177 1.443473 0.000000 2.501156 3.685996 3.294332 4.877488 4.648994 1.468924 3.771806 2.645864 0.000000 3.645575 2.542569 4.890596 3.431057 4.748265 3.678769 1.414956 2.500779 5.075892 0.000000 3.655760 3.613358 5.129015 5.063431 5.791755 2.629682 2.477809 1.424135 3.372407 2.897310 0.000000 4.623954 4.179619 6.100661 5.490531 6.493673 3.844753 2.823110 2.440770 4.753449 2.500034 1.404684 0.000000 4.589541 3.735112 5.972984 4.792537 6.028098 4.222808 2.395669 2.808348 5.429773 1.400929 2.457541 1.441921 0.000000 3.073645 4.405226 3.321844 5.352430 4.860565 2.523662 4.779477 3.831452 1.424099 6.134292 4.626204 5.988299 6.604211 0.000000 3.685480 4.711734 4.542455 5.984642 5.792191 2.497020 4.516782 3.203694 1.423885 5.657201 3.430509 4.796473 5.728598 2.456466 0.000000 6.078073 5.694470 7.561080 6.997848 8.003995 5.169166 4.337247 3.845816 5.849416 3.861276 2.548141 1.515410 2.550193 7.076172 5.625901 0.000000 4.447595 5.793675 4.564063 6.723862 6.108776 3.810246 6.111422 5.041852 2.457229 7.441216 5.624056 7.018857 7.792974 1.409223 2.829572 7.943328 0.000000 4.887995 6.028511 5.511778 7.234523 6.869018 3.792130 5.908789 4.584742 2.456176 7.054595 4.694429 6.038779 7.069476 2.827909 1.409282 6.690132 2.448962 0.000000 5.199434 6.486780 5.524939 7.556430 7.009027 4.307326 6.590556 5.350934 2.838563 7.842499 5.656461 7.044775 7.998774 2.447871 2.448876 7.778584 1.414807 1.414825 0.000000 2.126730 2.978436 1.103812 2.998284 2.220762 3.147957 4.145056 4.241432 3.596901 5.424843 5.591215 6.582878 6.485790 3.241239 4.967859 8.015237 4.434997 5.812429 5.597143 0.000000 2.127485 3.212463 1.100780 3.398356 2.237822 2.954858 4.293538 4.194696 3.165422 5.641634 5.519439 6.607756 6.629308 3.093191 4.246028 8.013758 4.124084 5.041381 4.994461 1.796360 0.000000 3.217980 2.124648 3.388862 1.101562 2.226659 4.312320 2.985767 4.220943 5.641175 3.373276 5.419787 5.638438 4.750816 6.266190 6.603087 7.104289 7.622762 7.899796 8.350340 4.039506 4.166429 0.000000 3.001133 2.128153 3.013698 1.104986 2.231049 4.176936 3.164471 4.266811 5.434063 3.737245 5.520280 5.862141 5.088230 5.751438 6.643402 7.337497 7.133696 7.867674 8.083851 3.160511 4.059181 1.797677 0.000000 3.294800 3.284444 2.212155 2.215975 1.099919 4.655413 4.658420 5.363689 5.489409 5.611225 6.780108 7.462571 6.934879 5.475389 6.704890 8.976761 6.661957 7.699406 7.685067 2.434320 2.821436 2.816382 2.447064 0.000000 2.888527 2.877486 2.195836 2.196432 1.101761 4.092001 4.093744 4.716738 4.952617 5.059506 6.078238 6.759829 6.298333 5.299543 5.907246 8.243156 6.461271 6.964265 7.210004 3.080603 2.423013 2.403988 3.085558 1.786053 0.000000 4.211136 2.902097 5.247398 3.318237 4.787831 4.525321 2.200749 3.500226 5.971855 1.093368 3.990543 3.490990 2.179096 6.945505 6.641339 4.729057 8.296760 8.044723 8.783257 5.765930 6.074198 3.010295 3.490854 5.528458 5.086580 0.000000 4.215115 4.462739 5.620409 5.936937 6.488677 2.965030 3.474172 2.191615 3.212384 3.990857 1.093838 2.172334 3.455252 4.428685 2.924949 2.769615 5.197132 4.000089 5.024470 6.022921 5.862844 6.370379 6.404636 7.471305 6.760173 5.083981 0.000000 5.629276 4.668057 6.972090 5.563409 6.895225 5.317487 3.393475 3.904136 6.519439 2.153925 3.436636 2.184388 1.096069 7.692667 6.767021 2.720384 8.873003 8.087245 9.051118 7.477551 7.658371 5.379562 5.780467 7.758809 7.139740 2.495293 4.344422 0.000000 2.881560 4.161555 2.840411 4.902617 4.373976 2.763520 4.751072 4.069784 2.193268 6.109065 5.041022 6.314079 6.742690 1.095949 3.454475 7.502472 2.166667 3.922991 3.434877 2.437862 2.829146 5.910995 5.139774 4.825406 4.990570 6.804408 5.021463 7.814479 0.000000 3.933099 4.702317 4.977760 6.037017 6.022938 2.711910 4.267352 2.962587 2.187476 5.231951 2.918905 4.162633 5.146200 3.450859 1.094898 4.901888 3.924055 2.171726 3.438578 5.556891 4.752585 6.498060 6.770381 7.024794 6.030096 6.240339 2.421294 6.127863 4.365242 0.000000 6.321626 6.173230 7.792621 7.564262 8.420054 5.233151 4.886589 4.085366 5.639109 4.677009 2.666301 2.181352 3.481159 6.832205 5.212806 1.102111 7.532012 6.108509 7.218623 8.214405 8.138163 7.771387 7.941725 9.409400 8.654836 5.632777 2.427134 3.796526 7.376694 4.504057 0.000000 6.676929 6.199992 8.142753 7.430998 8.455301 5.832889 4.837856 4.489843 6.551289 4.199422 3.283036 2.174203 2.858977 7.856175 6.224298 1.105666 8.720035 7.290709 8.475167 8.702766 8.554019 7.384932 7.851003 9.458036 8.574005 4.949962 3.548896 2.760091 8.322004 5.369246 1.783729 0.000000 6.653251 6.177464 8.122793 7.412615 8.531398 5.820394 4.825398 4.485293 6.547815 4.189118 3.278673 2.174263 2.859184 7.672838 6.453022 1.105677 8.563974 7.496617 8.489968 8.473134 8.676769 7.536490 7.601284 9.440316 8.871196 4.934841 3.533117 2.765370 7.998803 5.830402 1.783018 1.776572 0.000000 5.147527 6.502059 5.025414 7.292677 6.568469 4.692275 6.942040 5.963024 3.447378 8.287459 6.599885 7.978188 8.704671 2.171510 3.923979 8.913996 1.094482 3.441329 2.179519 4.697121 4.580535 8.250506 7.604139 6.967045 6.985400 9.092969 6.195495 9.782730 2.487774 5.018526 8.506243 9.730193 9.474944 0.000000 5.810535 6.868805 6.490571 8.110111 7.781284 4.666247 6.624534 5.270646 3.446099 7.666408 5.158267 6.405914 7.534302 3.922344 2.170804 6.859592 3.441306 1.094465 2.179467 6.860376 5.983057 8.696053 8.793958 8.652314 7.786707 8.683222 4.351166 8.493956 5.017444 2.495086 6.168199 7.361068 7.715925 4.346713 0.000000 6.273217 7.574392 6.513044 8.616985 8.002885 5.401890 7.681349 6.424763 3.933145 8.921313 6.652015 8.022072 9.032410 3.438923 3.439831 8.656933 2.179630 2.179921 1.094583 6.536645 5.916915 9.415612 9.136102 8.632836 8.178210 9.871455 5.941524 10.070935 4.335757 4.340801 8.014830 9.342091 9.361519 2.511004 2.511345 0.000000 C17H17N2(1+) 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 0 232.19529999999992 AuxInfo=1/0/N:16,19,17,18,5,14,15,13,10,4,3,11,12,9,8,7,6,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:36NNCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6s7;s6;s7;s8;s11;s10s12;s9;s9;s12;s14;s15;s17s18;s3;s3;s4;s4;s5;s5;s10;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4775442 0.3209823 0.1991649 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= 11026 NPrTT= 56395 LenC2= 9972 LenP2D= 32537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.92D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -765.917316525216 -765.523751723630 0.393564801586 -766.180008120391 -0.656256396761 -766.241995447603 -0.061987327212 -766.250903330332 -0.008907882730 -766.262309789376 -0.011406459043 -766.262915409753 -0.000605620377 -766.262965993688 -0.000050583935 -766.262971316824 -0.000005323135 -766.262968683269 0.000002633555 -766.262968692990 -0.000000009721 -766.262968981414 -0.000000288424 -766.262969057654 -0.000000076240 -766.262969086673 -0.000000029020 -766.262969087878 -0.000000001205 -766.262969087942 -0.000000000063 -766.262969087961 -0.000000000020 -766.262969087992 -0.000000000031 -766.262969088 18 7.623916465402e+02 -4.442903167348e+03 1.572939432833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238439. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 7.37D+02 1.83D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.79D+02 2.37D+00. 108 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 7.75D-01 8.00D-02. 108 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.68D-04 9.11D-04. 67 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.96D-08 1.01D-05. 6 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.70D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 8.29D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 507 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.552 -3.528 227.005 -5.605 -13.349 104.468 533.423 -23.194 445.082 -18.823 -46.144 184.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2915.100S Sun Jul 9 14:22:15 2017 -14.24939 -14.23512 -10.11203 -10.10145 -10.09865 -10.09739 -10.06105 -10.06079 -10.05456 -10.04466 -10.04184 -10.03777 -10.03645 -10.03438 -10.03140 -10.02443 -10.02377 -10.02312 -9.99337 -1.15612 -0.96268 -0.94832 -0.90013 -0.89248 -0.83926 -0.82519 -0.81236 -0.79728 -0.78248 -0.75814 -0.73248 -0.69513 -0.69178 -0.68113 -0.66423 -0.64754 -0.62293 -0.60877 -0.59406 -0.58087 -0.57287 -0.54593 -0.54330 -0.54194 -0.54077 -0.52584 -0.52213 -0.50935 -0.49912 -0.49852 -0.49384 -0.48371 -0.48052 -0.45964 -0.45394 -0.45131 -0.43945 -0.43257 -0.43107 -0.42537 -0.41955 -0.40546 -0.35877 -0.35425 -0.34789 -0.32439 -0.22287 -0.16957 -0.15839 -0.15284 -0.12400 -0.08163 -0.07235 -0.06551 -0.06057 -0.03985 -0.03341 -0.02949 -0.02210 -0.01126 -0.00509 -0.00257 0.00132 0.01866 0.02545 0.02973 0.03260 0.03566 0.04155 0.04539 0.05263 0.05948 0.06117 0.06561 0.07063 0.07402 0.08310 0.08532 0.08973 0.09491 0.09823 0.10308 0.11449 0.12362 0.13231 0.13680 0.14298 0.14596 0.14954 0.15543 0.15933 0.16481 0.16858 0.17966 0.18440 0.18885 0.19085 0.21109 0.21563 0.22335 0.22588 0.23944 0.24173 0.24910 0.25303 0.25548 0.25863 0.26561 0.27258 0.27389 0.27845 0.28029 0.28776 0.29128 0.29640 0.29875 0.30704 0.30848 0.32242 0.32719 0.35128 0.35712 0.36371 0.38018 0.38688 0.39916 0.40254 0.41264 0.42383 0.43742 0.45106 0.45624 0.48590 0.49954 0.50986 0.51236 0.52852 0.53966 0.54831 0.55736 0.56714 0.59948 0.61254 0.63550 0.64662 0.70145 0.72047 0.74277 0.75177 0.77010 0.77700 0.78761 0.80945 0.82443 0.83446 0.83962 0.85077 0.85834 0.86837 0.89249 0.92358 0.92824 0.93890 0.94140 0.96199 0.96492 0.97643 0.99563 1.01626 1.02066 1.04666 1.06152 1.08079 1.09621 1.10272 1.15097 1.17698 1.19829 1.22206 1.23827 1.26137 1.31887 1.32905 1.39108 1.41580 22.13609 22.30927 22.33756 22.38760 22.41810 22.43637 22.44289 22.45907 22.48571 22.49748 22.52532 22.55312 22.56171 22.58274 22.60016 22.65713 22.66066 31.31150 31.38118 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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.140548 -0.116538 -0.374535 -0.389199 -0.463270 0.252518 0.302370 0.076026 0.336557 -0.363352 -0.526117 0.444331 -0.284390 -0.337356 -0.382122 -0.802797 -0.241080 -0.225863 -0.213702 0.270519 0.293801 0.276283 0.275435 0.271796 0.274701 0.263708 0.275478 0.257908 0.228973 0.260855 0.235738 0.248126 0.249626 0.253069 0.254167 0.258884 1.00000 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 N N C C C C C C C C C C C C C C C C C -0.140548 -0.116538 0.189785 0.162519 0.083227 0.252518 0.302370 0.076026 0.336557 -0.099645 -0.250638 0.444331 -0.026481 -0.108383 -0.121267 -0.069307 0.011988 0.028304 0.045182 1.00000 -3.39955207e-01 1.79913713e+00 8.17842108e-02 2.79552175e+02 -3.52808973e+00 2.27004931e+02 -5.60515376e+00 -1.33492930e+01 1.04467674e+02 -4.8666 -0.0005 -0.0003 0.0003 7.9728 9.8972 54.7670 66.2839 71.3643 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.7428 66.2792 71.3613 80.5134 93.0868 135.3037 154.3527 179.9533 203.6401 218.1082 257.0330 293.7904 318.8075 345.3096 387.0139 401.5187 414.1024 429.0386 479.3755 557.6815 568.7857 581.0310 611.4282 631.0822 653.6470 663.1728 699.6802 702.1390 742.4097 758.2257 785.6976 816.9671 835.9709 853.5089 868.6129 892.4090 901.5075 915.0135 935.9921 951.6361 957.7317 977.5231 985.0668 990.7799 1013.4800 1014.4672 1024.4009 1030.0407 1052.1677 1073.2457 1092.2536 1117.1018 1157.5739 1166.2607 1178.4780 1184.9848 1196.0111 1198.5054 1215.4186 1233.8383 1244.3964 1287.8589 1313.8840 1316.6600 1328.6365 1338.3918 1369.6900 1381.6614 1393.8282 1407.2681 1423.1799 1434.2595 1443.1235 1463.2577 1467.5917 1472.2449 1478.0616 1482.9921 1494.0055 1510.2251 1528.4227 1572.4228 1581.7585 1609.1065 1638.8243 2987.6479 3015.6473 3028.0644 3052.8111 3066.3550 3094.8014 3100.7379 3107.8071 3131.6833 3136.4431 3144.5950 3145.0143 3155.2582 3162.2068 3166.0969 3172.8679 3180.0807 3.7190 4.0316 3.5242 2.8944 1.1830 2.4949 3.0621 3.7919 2.6583 2.9939 4.1457 4.5863 4.2919 3.8134 5.4228 2.8673 4.3556 3.1777 3.8450 3.5085 4.3880 4.1916 6.3230 3.5022 5.6590 5.1607 2.4847 2.2414 3.0459 5.2578 2.2461 1.3905 4.5163 1.2645 2.0333 1.3791 1.4600 2.6753 1.4391 2.7853 3.4547 1.3369 2.0852 2.4542 1.4122 1.5390 2.3870 2.1632 1.5625 3.8807 1.6368 1.7351 2.2784 1.4924 1.1850 1.0564 1.8132 1.2420 1.3395 1.8299 2.1058 1.6469 1.2308 1.6887 1.3295 2.0421 2.0043 5.2208 2.9052 1.2425 4.0525 3.6120 2.7603 1.8105 1.0441 1.5877 1.1506 1.1140 1.1081 3.1337 6.1410 6.2203 5.8749 5.9723 7.4849 1.0383 1.0631 1.0630 1.0641 1.0975 1.1028 1.0991 1.1034 1.1059 1.0882 1.0893 1.0879 1.0919 1.0932 1.0963 1.0973 1.1017 0.0066 0.0104 0.0106 0.0111 0.0060 0.0269 0.0430 0.0723 0.0650 0.0839 0.1614 0.2332 0.2570 0.2679 0.4785 0.2724 0.4401 0.3446 0.5206 0.6429 0.8364 0.8337 1.3927 0.8218 1.4245 1.3372 0.7167 0.6511 0.9891 1.7810 0.8169 0.5468 1.8596 0.5427 0.9038 0.6471 0.6991 1.3197 0.7428 1.4861 1.8670 0.7527 1.1921 1.4194 0.8546 0.9332 1.4759 1.3522 1.0191 2.6337 1.1505 1.2758 1.7988 1.1959 0.9696 0.8740 1.5282 1.0512 1.1658 1.6414 1.9213 1.6093 1.2519 1.7249 1.3827 2.1552 2.2154 5.8721 3.3255 1.4498 4.8361 4.3778 3.3869 2.2840 1.3249 2.0276 1.4810 1.4435 1.4572 4.2111 8.4524 9.0615 8.6603 9.1109 11.8440 5.4603 5.6962 5.7427 5.8430 6.0797 6.2231 6.2260 6.2788 6.3904 6.3073 6.3467 6.3401 6.4049 6.4405 6.4747 6.5083 6.5644 0.0382 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