Gaussian 09 GINC-KIMIK2158 CBGUSER 000152198 EM64L-G09RevD.01 2-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 284.1854999999998 0 1 AuxInfo=1/0/N:22,19,20,16,17,10,11,18,21,13,14,9,8,12,15,5,7,6,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,17.2,20.1,22.1/rA:40O1OO1NNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s8;s9;s1s4s9;s10;s6s11;s2s3s8;s13;s13;s7s14;s16;s17;s6s7;s19s20;s8;s9;s10;s10;s11;s11;s4;s5;s5;s16;s17;s6;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22621.inp" -scrdir="/scratch/" chk=000152198.chk nprocshared=12 mem=21GB #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 000152198 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 16 16 17 17 18 19 19 20 20 21 22 12 15 40 15 8 12 29 9 30 31 14 21 34 18 21 10 15 23 11 12 24 13 25 26 14 27 28 16 17 18 19 32 20 33 35 22 36 22 37 38 39 1.2299 1.3544 0.981 1.2266 1.4433 1.3871 1.0159 1.4636 1.0187 1.0192 1.3441 1.3672 1.0119 1.3724 1.3145 1.5343 1.5217 1.0967 1.5364 1.5256 1.0959 1.5097 1.0984 1.0992 1.5122 1.0979 1.0986 1.3859 1.3857 1.3471 1.395 1.0862 1.3949 1.0861 1.0802 1.3947 1.0861 1.395 1.086 1.0808 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|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 15 8 8 12 9 9 30 14 14 21 18 4 4 4 10 10 15 5 5 5 11 11 12 8 8 8 13 13 25 9 9 9 14 14 27 1 1 4 10 10 16 6 6 11 2 2 3 13 13 19 13 13 20 7 7 14 16 16 22 17 17 22 6 6 7 19 19 20 2 4 4 4 5 5 5 6 6 6 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 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 22 22 22 40 12 29 29 30 31 31 21 34 34 21 10 15 23 15 23 23 11 12 24 12 24 24 13 25 26 25 26 26 14 27 28 27 28 28 4 9 9 16 17 17 11 18 18 3 8 8 19 32 32 20 33 33 14 35 35 22 36 36 22 37 37 7 38 38 20 39 39 111.9734 121.9888 118.2802 119.6856 109.9314 110.2377 106.7718 105.9428 127.7033 126.3539 104.7558 111.1241 111.1439 108.7329 109.9746 109.6904 106.0329 109.8842 106.6618 108.8247 110.8691 110.3157 110.1985 112.9673 110.1447 110.0289 109.3241 109.1473 104.9112 112.3688 109.6872 110.5471 107.9969 109.1895 106.8683 124.6424 122.7409 112.6071 119.3501 119.3561 121.2938 121.2501 107.6557 131.0942 122.2111 114.8343 122.9537 119.3585 121.1611 119.4803 119.3622 121.2926 119.3445 109.8482 120.8764 129.2754 119.99 120.0084 120.0016 119.9869 119.9976 120.0154 111.7975 122.1016 126.1009 120.0086 120.0075 119.9839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 12 12 12 29 29 29 8 8 29 29 30 30 30 31 31 31 21 21 34 34 14 14 34 34 21 21 18 18 4 4 4 15 15 15 23 23 23 4 4 10 10 23 23 5 5 5 12 12 12 24 24 24 5 5 11 11 24 24 8 8 25 25 26 26 9 9 27 27 28 28 10 10 17 17 10 10 16 16 6 6 11 11 13 13 32 32 13 13 33 33 16 16 36 36 17 17 37 37 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 15 15 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 14 14 14 14 21 21 21 21 18 18 21 21 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 3 8 10 15 23 10 15 23 1 9 1 9 11 12 24 11 12 24 11 18 11 18 7 38 7 38 14 35 6 38 13 25 26 13 25 26 13 25 26 2 3 2 3 2 3 14 27 28 14 27 28 14 27 28 1 4 1 4 1 4 16 17 16 17 16 17 6 18 6 18 6 18 19 32 19 32 20 33 20 33 7 35 7 35 22 36 22 36 22 37 22 37 20 39 20 39 19 39 19 39 -0.1458 -179.812 121.2642 -115.9114 0.438 -61.1953 61.6291 177.9785 0.0064 178.902 -177.5004 1.3952 -178.8034 -58.5604 60.3081 -61.3627 58.8803 177.7489 -179.9909 -0.0134 -0.0104 179.9671 -0.0138 -179.9842 -179.9947 0.0349 -0.0423 179.8612 0.0342 -179.9969 -58.1693 179.2636 64.084 178.335 55.768 -59.4117 62.0914 -60.4757 -175.6553 -4.8764 175.4601 118.6077 -61.0558 -122.8726 57.464 -179.4794 -59.3407 58.2554 62.8624 -176.9989 -59.4027 -59.4931 60.6456 178.2418 -92.5589 88.5213 27.0485 -151.8713 149.4722 -29.4476 -90.0232 90.0023 33.0007 -146.9738 147.231 -32.7435 -148.4156 31.6128 90.4713 -89.5002 -25.3847 154.6437 -179.9788 0.1704 -0.0049 -179.8557 179.9841 0.2802 0.0101 -179.6938 0.035 -179.858 -179.9905 0.1165 0.0026 -179.9512 179.8559 -0.0979 -0.0131 -179.9969 179.6966 -0.2872 -0.0057 -179.9762 179.9481 -0.0224 0.011 179.9815 179.9948 -0.0347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12444 LenP2D= 39437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.82D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00209 0.00321 0.00340 0.00437 0.00808 0.01007 0.01346 0.01446 0.01529 0.01688 0.02154 0.02156 0.02157 0.02158 0.02180 0.02202 0.02221 0.02224 0.02263 0.02393 0.02493 0.02541 0.03193 0.03388 0.03823 0.04041 0.04183 0.04674 0.04941 0.05117 0.05378 0.05434 0.05526 0.05881 0.06146 0.06713 0.07180 0.08524 0.08904 0.09371 0.12777 0.13263 0.15315 0.15333 0.15812 0.15892 0.15986 0.15992 0.16000 0.16000 0.16002 0.16046 0.16136 0.16804 0.17027 0.18275 0.20389 0.20791 0.21546 0.21968 0.22000 0.22079 0.22852 0.23489 0.24376 0.24555 0.24990 0.25330 0.25971 0.27140 0.28625 0.29004 0.29637 0.31443 0.31584 0.32539 0.33794 0.33814 0.33867 0.33925 0.33964 0.34141 0.35198 0.35255 0.35265 0.35272 0.35285 0.35929 0.35975 0.37062 0.38737 0.42327 0.42902 0.43452 0.44029 0.44494 0.44535 0.45161 0.45724 0.46122 0.46462 0.47236 0.47851 0.48210 0.49003 0.50486 0.53483 0.54875 0.55868 0.59882 0.86683 0.91377 1.08273 RFO step: Lambda=-1.92051751D-07. 1 2 3 0.00183870 0.00000180 0.00000000 0.00000108 0.00000016 0.00000016 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 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 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 2.40744 2.63173 1.90466 2.36054 2.78228 2.60814 1.93355 2.77981 1.94006 1.94397 2.65951 2.61434 1.93031 2.66636 2.55760 2.94151 2.91327 2.08353 2.96703 2.93211 2.09190 2.87683 2.09313 2.09027 2.84378 2.08342 2.09153 2.68161 2.67795 2.64347 2.66746 2.07367 2.67259 2.07364 2.05542 2.67407 2.07068 2.67058 2.07104 2.05284 2.07058 1.96526 2.15768 2.02020 2.06496 1.98030 1.94412 1.93407 1.89443 2.17326 2.20817 1.83731 1.95777 1.89351 1.87140 1.93669 1.93149 1.86955 1.90165 1.97569 1.88819 1.89119 1.89045 1.91500 1.97041 1.87007 1.89816 1.92767 1.92929 1.86423 1.97757 1.87625 1.87339 1.94150 1.92160 1.86892 2.15875 2.10957 2.01424 2.10604 2.10775 2.06939 2.12463 1.82342 2.32832 2.16867 1.92484 2.18916 2.10802 2.09031 2.08485 2.10956 2.08461 2.08898 1.93477 2.10987 2.23848 2.09763 2.09124 2.09431 2.09545 2.09235 2.09538 1.93459 2.15748 2.19014 2.08631 2.09808 2.09879 -0.43411 2.67469 2.45020 -1.68741 0.32631 -0.99864 1.14694 -3.12253 -0.17336 2.93067 -3.00037 0.10365 2.87199 -1.30580 0.82032 -1.21424 0.89115 3.01727 3.02512 -0.00696 0.00626 -3.02583 -0.00691 -3.10323 3.00884 -0.08748 -0.02234 3.13088 0.01758 3.11287 -1.06971 3.08740 1.07825 3.09246 0.96639 -1.04277 1.01942 -1.10665 -3.11580 -0.83339 2.27494 1.32487 -1.84998 -2.84831 0.26002 2.92090 -1.20979 0.79564 0.76437 2.91686 -1.36089 -1.31204 0.84046 2.84589 -0.91204 2.26597 1.19929 -1.90589 -3.02306 0.15495 -1.12269 2.02145 0.97059 -2.16846 3.02994 -0.10911 -1.59211 1.40332 2.57490 -0.71286 0.50595 -2.78181 -3.14077 -0.00228 -0.00166 3.13683 3.14018 0.00679 0.00107 -3.13232 0.01810 -3.13621 -2.99521 0.13367 0.00040 3.13996 -3.13810 0.00146 0.00079 -3.13686 3.13416 -0.00349 0.00149 3.13859 -3.13807 -0.00098 -0.00208 -3.13917 3.13557 -0.00153 0.00006 -0.00006 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00001 0.00003 0.00004 -0.00004 0.00000 0.00006 0.00005 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00006 -0.00003 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00006 0.00000 0.00002 -0.00006 -0.00005 0.00002 0.00012 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00017 -0.00006 -0.00005 -0.00005 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00003 0.00003 0.00000 -0.00004 0.00000 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00002 0.00002 0.00006 -0.00001 0.00003 -0.00004 0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 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-0.00013 0.00003 -0.00014 0.00013 0.00001 -0.00018 0.00000 0.00026 0.00001 -0.00007 0.00006 0.00001 -0.00007 0.00006 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00005 0.00002 -0.00002 0.00000 -0.00015 -0.00016 -0.00073 -0.00074 -0.00049 -0.00088 -0.00090 -0.00065 0.00016 0.00034 0.00033 0.00051 0.00002 -0.00004 0.00005 -0.00036 -0.00042 -0.00033 0.00024 -0.00046 -0.00044 -0.00115 0.00027 0.00013 0.00096 0.00082 -0.00035 -0.00023 0.00004 0.00019 -0.00011 -0.00002 -0.00011 -0.00024 -0.00015 -0.00024 -0.00027 -0.00019 -0.00028 0.00101 0.00101 0.00113 0.00112 0.00094 0.00094 -0.00028 -0.00013 -0.00022 -0.00020 -0.00005 -0.00014 -0.00033 -0.00019 -0.00027 0.00096 0.00078 0.00081 0.00063 0.00093 0.00074 -0.00206 -0.00248 -0.00221 -0.00263 -0.00198 -0.00241 0.00012 0.00103 -0.00001 0.00090 0.00001 0.00091 -0.00041 -0.00041 0.00000 0.00001 0.00039 0.00042 -0.00002 0.00000 0.00050 0.00037 -0.00028 -0.00041 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00002 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00002 0.00002 0.00003 0.00006 -0.00005 -0.00015 -0.00005 -0.00007 -0.00016 0.00000 -0.00003 0.00004 0.00004 -0.00004 -0.00008 -0.00001 -0.00003 0.00007 0.00023 -0.00006 -0.00002 0.00005 0.00012 0.00000 -0.00007 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00006 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00021 -0.00015 -0.00003 -0.00009 -0.00020 -0.00015 0.00001 -0.00006 0.00011 -0.00003 0.00007 0.00015 -0.00001 -0.00022 -0.00019 0.00023 -0.00007 -0.00001 -0.00002 -0.00002 0.00007 0.00006 -0.00015 -0.00006 -0.00003 0.00003 0.00010 0.00013 0.00018 0.00001 -0.00018 0.00006 -0.00010 0.00002 0.00015 -0.00014 0.00000 -0.00014 0.00011 0.00002 -0.00020 0.00000 0.00029 0.00004 -0.00009 0.00006 0.00000 -0.00006 0.00006 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00004 -0.00006 0.00002 -0.00002 0.00000 0.00015 0.00035 -0.00096 -0.00110 -0.00076 -0.00087 -0.00101 -0.00067 0.00045 0.00043 0.00037 0.00035 0.00005 -0.00003 0.00002 -0.00038 -0.00046 -0.00041 0.00019 -0.00053 -0.00039 -0.00111 0.00041 0.00024 0.00100 0.00082 -0.00023 -0.00014 -0.00011 0.00007 -0.00013 -0.00003 -0.00013 -0.00021 -0.00011 -0.00021 -0.00023 -0.00013 -0.00022 0.00125 0.00145 0.00129 0.00149 0.00106 0.00126 -0.00015 0.00005 -0.00001 -0.00008 0.00012 0.00006 -0.00017 0.00003 -0.00004 0.00055 0.00056 0.00044 0.00045 0.00054 0.00055 -0.00222 -0.00258 -0.00239 -0.00274 -0.00215 -0.00250 0.00013 0.00105 -0.00005 0.00087 -0.00004 0.00088 -0.00035 -0.00035 0.00000 -0.00001 0.00033 0.00039 -0.00001 0.00004 0.00047 0.00036 -0.00032 -0.00043 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00004 0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00000 2.40750 2.63168 1.90451 2.36049 2.78222 2.60798 1.93356 2.77978 1.94009 1.94401 2.65947 2.61427 1.93029 2.66633 2.55767 2.94174 2.91321 2.08351 2.96708 2.93223 2.09189 2.87676 2.09311 2.09025 2.84381 2.08340 2.09151 2.68160 2.67794 2.64353 2.66746 2.07369 2.67260 2.07363 2.05543 2.67407 2.07068 2.67059 2.07105 2.05283 2.07059 1.96536 2.15789 2.02005 2.06493 1.98021 1.94392 1.93393 1.89444 2.17320 2.20828 1.83728 1.95783 1.89365 1.87139 1.93647 1.93130 1.86978 1.90158 1.97568 1.88817 1.89117 1.89052 1.91505 1.97026 1.87001 1.89813 1.92770 1.92939 1.86436 1.97776 1.87626 1.87321 1.94155 1.92150 1.86894 2.15890 2.10943 2.01424 2.10591 2.10786 2.06942 2.12443 1.82342 2.32862 2.16871 1.92475 2.18922 2.10802 2.09025 2.08491 2.10954 2.08463 2.08899 1.93476 2.10987 2.23849 2.09761 2.09126 2.09431 2.09544 2.09236 2.09537 1.93461 2.15752 2.19008 2.08634 2.09806 2.09878 -0.43396 2.67504 2.44923 -1.68851 0.32555 -0.99951 1.14593 -3.12320 -0.17292 2.93109 -3.00000 0.10400 2.87204 -1.30583 0.82034 -1.21462 0.89069 3.01686 3.02532 -0.00749 0.00586 -3.02694 -0.00650 -3.10299 3.00984 -0.08665 -0.02258 3.13075 0.01747 3.11294 -1.06985 3.08737 1.07812 3.09225 0.96628 -1.04297 1.01919 -1.10677 -3.11603 -0.83215 2.27639 1.32616 -1.84850 -2.84725 0.26128 2.92076 -1.20974 0.79563 0.76429 2.91698 -1.36083 -1.31221 0.84048 2.84585 -0.91149 2.26653 1.19973 -1.90544 -3.02252 0.15550 -1.12491 2.01887 0.96820 -2.17120 3.02778 -0.11162 -1.59197 1.40437 2.57485 -0.71199 0.50591 -2.78093 -3.14112 -0.00264 -0.00167 3.13681 3.14051 0.00717 0.00106 -3.13228 0.01857 -3.13585 -2.99553 0.13324 0.00040 3.13995 -3.13809 0.00145 0.00082 -3.13684 3.13414 -0.00352 0.00150 3.13858 -3.13804 -0.00096 -0.00210 -3.13918 3.13555 -0.00153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000026 0.009114 0.001839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.621813e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 16 16 17 17 18 19 19 20 20 21 22 12 15 40 15 8 12 29 9 30 31 14 21 34 18 21 10 15 23 11 12 24 13 25 26 14 27 28 16 17 18 19 32 20 33 35 22 36 22 37 38 39 1.274 1.3927 1.0079 1.2491 1.4723 1.3802 1.0232 1.471 1.0266 1.0287 1.4074 1.3835 1.0215 1.411 1.3534 1.5566 1.5416 1.1026 1.5701 1.5516 1.107 1.5224 1.1076 1.1061 1.5049 1.1025 1.1068 1.419 1.4171 1.3989 1.4116 1.0973 1.4143 1.0973 1.0877 1.4151 1.0958 1.4132 1.0959 1.0863 1.0957 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 15 8 8 12 9 9 30 14 14 21 18 4 4 4 10 10 15 5 5 5 11 11 12 8 8 8 13 13 25 9 9 9 14 14 27 1 1 4 10 10 16 6 6 11 2 2 3 13 13 19 13 13 20 7 7 14 16 16 22 17 17 22 6 6 7 19 19 20 2 4 4 4 5 5 5 6 6 6 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 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 22 22 22 40 12 29 29 30 31 31 21 34 34 21 10 15 23 15 23 23 11 12 24 12 24 24 13 25 26 25 26 26 14 27 28 27 28 28 4 9 9 16 17 17 11 18 18 3 8 8 19 32 32 20 33 33 14 35 35 22 36 36 22 37 37 7 38 38 20 39 39 112.6012 123.626 115.7492 118.3133 113.463 111.3899 110.8141 108.5427 124.5186 126.5187 105.2701 112.1717 108.4899 107.2232 110.9639 110.6661 107.1174 108.9566 113.1985 108.1854 108.3571 108.3147 109.7212 112.8963 107.1473 108.7564 110.4474 110.54 106.8128 113.3066 107.5009 107.3374 111.2396 110.0998 107.0814 123.6875 120.8697 115.4073 120.6674 120.765 118.5675 121.7323 104.4744 133.403 124.2559 110.2852 125.4296 120.7807 119.7659 119.4531 120.8688 119.4396 119.69 110.854 120.8866 128.2554 120.1856 119.819 119.9953 120.0603 119.883 120.0563 110.8439 123.6145 125.4855 119.537 120.2109 120.2515 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 40 40 12 12 12 29 29 29 8 8 29 29 30 30 30 31 31 31 21 21 34 34 14 14 34 34 21 21 18 18 4 4 4 15 15 15 23 23 23 4 4 10 10 23 23 5 5 5 12 12 12 24 24 24 5 5 11 11 24 24 8 8 25 25 26 26 9 9 27 27 28 28 10 10 17 17 10 10 16 16 6 6 11 11 13 13 32 32 13 13 33 33 16 16 36 36 17 17 37 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 15 15 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 14 14 14 14 21 21 21 21 18 18 21 21 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 3 8 10 15 23 10 15 23 1 9 1 9 11 12 24 11 12 24 11 18 11 18 7 38 7 38 14 35 6 38 13 25 26 13 25 26 13 25 26 2 3 2 3 2 3 14 27 28 14 27 28 14 27 28 1 4 1 4 1 4 16 17 16 17 16 17 6 18 6 18 6 18 19 32 19 32 20 33 20 33 7 35 7 35 22 36 22 36 22 37 22 37 20 39 20 39 19 39 19 -24.8728 153.2485 140.3859 -96.6816 18.6961 -57.2178 65.7146 -178.9077 -9.9329 167.9147 -171.9088 5.9389 164.553 -74.8167 47.0007 -69.571 51.0593 172.8767 173.3268 -0.399 0.3584 -173.3674 -0.3962 -177.802 172.3938 -5.012 -1.2801 179.3865 1.0073 178.354 -61.2901 176.895 61.779 177.1848 55.3698 -59.7461 58.4086 -63.4064 -178.5224 -47.7499 130.3445 75.9095 -105.9962 -163.1964 14.898 167.3555 -69.3158 45.587 43.7952 167.1239 -77.9733 -75.1741 48.1546 163.0574 -52.2558 129.8306 68.7141 -109.1995 -173.2086 8.8778 -64.3252 115.8203 55.6107 -124.2438 173.6027 -6.2518 -91.2211 80.4042 147.5309 -40.8438 28.9888 -159.3859 -179.953 -0.1308 -0.0954 179.7269 179.9189 0.3888 0.0614 -179.4687 1.0369 -179.6916 -171.6128 7.6587 0.0227 179.9064 -179.8001 0.0836 0.0455 -179.7287 179.5744 -0.1998 0.0854 179.8277 -179.7982 -0.0559 -0.119 -179.8612 179.6548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 284.1854999999998 AuxInfo=1/0/N:22,19,20,16,17,10,11,18,21,13,14,9,8,12,15,5,7,6,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,17.2,20.1,22.1/rA:40O1OO1NNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s8;s9;s1s4s9;s10;s6s11;s2s3s8;s13;s13;s7s14;s16;s17;s6s7;s19s20;s8;s9;s10;s10;s11;s11;s4;s5;s5;s16;s17;s6;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.241736 0.000000 4.791273 2.260613 0.000000 2.318635 2.616028 3.602120 0.000000 3.159110 5.452894 6.703668 3.107341 0.000000 3.774325 5.895939 7.184288 5.112326 4.894091 0.000000 4.601693 4.837143 6.381733 5.090433 5.802259 2.220770 0.000000 2.858662 2.425112 2.418832 1.443271 4.409924 5.968995 5.795731 0.000000 2.422740 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3.064128 4.084881 3.653306 5.697896 5.698939 8.012238 6.831956 4.244873 0.000000 5.500255 7.552891 7.125422 5.575480 6.793952 8.455850 9.558506 5.214572 6.873910 4.730434 8.202203 5.773628 3.450319 8.583133 6.635940 2.175187 3.914993 9.277084 1.095756 3.437912 9.073281 2.180229 4.710796 7.154007 4.929540 5.598072 9.028985 8.270982 6.238008 6.279710 6.643814 2.496017 5.012285 8.072339 9.756173 0.000000 6.738829 7.200171 8.094539 5.484567 6.599806 9.073089 9.442211 5.713981 6.575884 4.733298 8.109955 6.130918 3.451989 8.576323 7.061768 3.917429 2.178480 8.834553 3.438794 1.095950 9.567595 2.179384 6.055991 6.166549 5.423241 4.734879 8.535849 8.655891 5.410759 5.769685 7.079154 5.014733 2.503827 9.143629 8.818114 4.346581 0.000000 4.740777 3.624472 2.885363 4.748951 6.666201 2.181282 2.172275 4.552574 5.402028 5.900982 4.671098 4.756300 7.116709 3.305701 3.396202 7.534007 8.113656 3.254415 8.810416 9.314767 1.086314 9.629880 4.634078 5.806125 6.024962 6.099831 5.440465 4.860366 5.043782 7.403750 6.654031 7.038036 8.102952 2.595147 4.245545 9.296476 10.132997 0.000000 6.678428 8.288698 8.532457 6.215439 6.978033 9.560842 10.411904 6.240854 7.227038 5.467311 8.751790 6.533075 3.944962 9.325757 7.737631 3.443508 3.443790 9.886178 2.182502 2.181275 10.212557 1.095706 6.130397 7.193438 5.944339 5.946767 9.348837 9.008455 6.539708 6.174358 7.109052 4.344405 4.347472 9.359773 10.109117 2.514200 2.514133 10.642189 0.000000 4.959392 1.007901 2.520826 3.488302 6.375542 3.498611 2.119740 3.273625 4.918872 4.076187 4.825976 4.300448 5.469368 3.598072 2.008539 6.385078 6.160809 2.823079 7.700548 7.518190 2.674955 8.201875 4.046133 4.754754 4.339264 3.776488 5.430962 5.570626 3.263853 6.796464 6.766718 6.251483 5.832836 4.254713 3.239515 8.475095 8.177936 3.035539 9.271995 0.000000 0.4721673 0.1876477 0.1549828 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= 246 247 247 247 248 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12554 LenP2D= 39928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.06D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 250 250 250 250 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1025.30437649839 -1025.20067114814 0.103705350248 -1025.58556375172 -0.384892603584 -1025.52190430568 0.063659446042 -1025.71278408473 -0.190879779053 -1025.75528466775 -0.042500583015 -1025.75679483332 -0.001510165567 -1025.75702335390 -0.000228520584 -1025.75705867709 -0.000035323189 -1025.75675482476 0.000303852327 -1025.75675363596 0.000001188804 -1025.75675570817 -0.000002072214 -1025.75675585248 -0.000000144304 -1025.75675594034 -0.000000087865 -1025.75675594718 -0.000000006843 -1025.75675594780 -0.000000000613 -1025.75675594787 -0.000000000071 -1025.75675594786 0.000000000010 -1025.75675595 18 1.022527222335e+03 -5.993072463520e+03 2.145576116921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549796870. IVT= 219846 IEndB= 219846 NGot= 2818572288 MDV= 2277262587 LenX= 2277262587 LenY= 2277196610 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03366705e+00 -1.08754719e+00 -5.16864523e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 7 7 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 0.004794043 -0.003906163 0.052116266 -0.016470074 -0.016497701 -0.022966313 0.013293477 0.033295006 0.018927747 0.000093746 -0.009225374 0.008288933 0.005074590 -0.011763729 -0.009941619 -0.018919739 -0.010630827 0.027497002 -0.017947919 0.031984560 -0.007097636 -0.006026638 0.003103695 -0.008064471 -0.006285957 -0.006042187 0.008736226 0.015235490 0.007366329 -0.001234178 -0.010944644 0.007756317 -0.004236355 -0.013986773 0.016863698 -0.045290108 -0.016328544 0.030044881 -0.005775659 0.062711092 -0.051183198 -0.020635077 0.008079327 -0.014087844 0.007051648 0.006185712 -0.002739205 0.014318633 0.000926260 -0.012394915 -0.010153920 0.004567704 0.031395318 -0.032717263 0.005115255 -0.001729313 0.011914445 0.000214315 -0.009720249 -0.009561791 -0.032659074 0.001900133 0.033619146 0.006179033 -0.011868430 0.002166539 -0.001298228 -0.004793430 0.004878252 -0.003175911 0.001387975 -0.005633662 -0.002141372 0.004535133 0.004407869 -0.002874972 0.001118618 -0.006554102 0.003522903 -0.005107966 -0.006351272 0.005599076 -0.000920317 0.004070672 -0.003198820 0.001762596 -0.003267244 0.009136759 0.000492049 -0.008713669 0.000407574 -0.008765704 0.008041012 -0.001193576 0.005873841 0.003415126 -0.002148176 0.003691308 -0.006333317 0.002276767 -0.003727965 0.003093566 0.002890600 0.001666932 -0.003486217 0.002994270 -0.001330843 0.005747106 0.001028772 -0.005084704 -0.004871224 -0.004103458 0.002097429 0.002842870 0.003307601 -0.005635339 0.001072991 -0.003930492 0.010819583 0.000679049 0.062711092 0.014919244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1025.79358910105 -1025.79363486581 -0.000045764757 -1025.79363237293 0.000002492886 -1025.79363548746 -0.000003114535 -1025.79363551645 -0.000000028992 -1025.79363554281 -0.000000026354 -1025.79363554538 -0.000000002573 -1025.79363554545 -0.000000000067 -1025.79363554546 -0.000000000013 -1025.79363555 9 1.020922980380e+03 -6.048044732395e+03 2.173999055544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549796870. IVT= 219846 IEndB= 219846 NGot= 2818572288 MDV= 2277262587 LenX= 2277262587 LenY= 2277196610 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O 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0.83770 0.81926 0.91968 -0.00343 0.03096 -0.28124 1.17437 0.81411 0.75725 0.32834 0.85404 0.91296 0.80092 0.19589 -0.11036 -0.15343 1.17468 0.81384 0.80734 0.25334 0.82203 0.80457 0.79113 0.13765 0.14753 0.05878 1.17438 0.81404 0.75151 0.55331 0.85350 0.83323 0.92792 0.14603 0.16873 0.14825 1.17440 0.81405 0.75250 0.55503 0.85196 0.83197 0.92498 0.17055 0.18843 0.17916 1.17434 0.81420 0.75183 0.55363 0.83438 0.82578 0.95145 0.24519 0.08409 0.22679 1.17442 0.81414 0.75582 0.52671 0.84497 0.82392 0.93397 0.11003 0.15083 0.10079 1.17442 0.81415 0.75573 0.51961 0.84600 0.82490 0.93161 0.12602 0.14869 0.08386 1.17437 0.81420 0.77450 0.43441 0.82811 0.83451 0.91561 0.21066 0.10365 0.13590 1.17442 0.81417 0.75523 0.53410 0.85793 0.83536 0.90892 0.18912 0.20124 -0.02829 0.50656 0.19862 0.51844 0.25240 0.50877 0.25320 0.51198 0.25291 0.50936 0.23106 0.50932 0.26849 0.49105 0.19038 0.50113 0.22024 0.49689 0.21727 0.51575 0.25317 0.51674 0.25229 0.48423 0.17849 0.51533 0.21716 0.51590 0.25619 0.51610 0.25756 0.50894 0.20642 0.51574 0.25414 0.44619 0.14048 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 O O O N N 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 -0.291215 -0.445876 -0.222030 -0.376644 -0.543958 -0.402854 -0.156889 -0.143594 -0.269629 -0.621610 -0.527340 0.234723 0.545082 0.425917 0.189108 -0.370913 -0.443027 -0.461686 -0.235576 -0.224982 -0.225915 -0.242209 0.294820 0.229155 0.238034 0.235107 0.259586 0.222187 0.318563 0.278635 0.285841 0.231081 0.230973 0.337279 0.267510 0.227912 0.226344 0.284642 0.230122 0.413327 0.00000 8.10636866e-01 -9.80356354e-01 -5.54150742e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0604 -2.4918 -1.4085 3.5268 -129.7579 -137.2318 -123.5876 2.1634 -5.8853 -0.6765 0.4345 -7.0394 6.6049 2.1634 -5.8853 -0.6765 50.4889 5.2700 -9.5689 32.3585 -55.5125 35.9844 2.7799 -1.4651 4.3588 1.1757 -6805.5065 -2315.5215 -748.9347 70.5896 -173.1843 139.6912 -189.1951 -44.7758 -85.6814 -1468.7295 -1079.8961 -540.1516 9.4846 -53.4362 53.9064 0 -1025.7936355 7.602E-9 2.635E-5 0.3230488,-5.2336068,4.910558,1.6084716,-4.3755625,-0.5029431 C01 [X(C15H18N4O3)] 0.8106369 -0.9803564 -0.5541507 @ -0.000007832 -0.000030750 0.000054595 0.000042629 -0.000004447 0.000039111 0.000010454 0.000001803 -0.000011531 -0.000032815 -0.000031700 0.000068452 -0.000010280 0.000017085 -0.000005180 -0.000088973 0.000034066 0.000000500 0.000002743 0.000007704 -0.000032516 -0.000079332 -0.000038658 -0.000008411 0.000004613 -0.000039437 -0.000000587 0.000059738 0.000010176 -0.000015572 -0.000011531 0.000006096 0.000039966 0.000054344 0.000090761 -0.000073104 -0.000007993 0.000023892 -0.000021684 0.000045229 0.000019052 -0.000038450 0.000033499 0.000034231 -0.000060167 0.000015057 -0.000003191 -0.000002100 -0.000006068 -0.000027075 0.000002544 -0.000046121 0.000018260 0.000004246 -0.000004001 -0.000007542 0.000001043 -0.000001601 -0.000008943 0.000001228 0.000066048 -0.000038885 0.000054547 -0.000006645 -0.000005633 -0.000004623 0.000019794 -0.000012320 -0.000011799 0.000003515 -0.000006672 0.000003293 -0.000003639 -0.000012706 0.000010061 0.000000737 -0.000000889 0.000005709 -0.000003094 0.000007716 0.000006212 0.000002569 0.000013940 -0.000006292 -0.000001186 0.000004045 -0.000004224 -0.000007945 -0.000003811 0.000003989 -0.000003158 0.000012577 0.000008435 -0.000003357 0.000004230 -0.000001308 0.000002504 -0.000005366 -0.000001085 -0.000014014 -0.000006222 -0.000004813 -0.000018618 0.000000950 0.000001338 0.000000847 -0.000007532 -0.000002532 -0.000003505 -0.000012465 -0.000000336 -0.000000625 0.000011683 -0.000010971 -0.000002756 -0.000009187 0.000000904 0.000000770 -0.000004837 0.000011112 284.1854999999998 AuxInfo=1/0/N:22,19,20,16,17,10,11,18,21,13,14,9,8,12,15,5,7,6,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,17.2,20.1,22.1/rA:40O1OO1NNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s8;s9;s1s4s9;s10;s6s11;s2s3s8;s13;s13;s7s14;s16;s17;s6s7;s19s20;s8;s9;s10;s10;s11;s11;s4;s5;s5;s16;s17;s6;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000152198 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H18N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1854999999998 0 1 AuxInfo=1/0/N:22,19,20,16,17,10,11,18,21,13,14,9,8,12,15,5,7,6,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,17.2,20.1,22.1/rA:40O1OO1NNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s8;s9;s1s4s9;s10;s6s11;s2s3s8;s13;s13;s7s14;s16;s17;s6s7;s19s20;s8;s9;s10;s10;s11;s11;s4;s5;s5;s16;s17;s6;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1410.inp" -scrdir="/scratch/" chk=000152198-Freq.chk nprocshared=12 mem=21GB #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 000152198 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000266 0.000069 0.131205 0.027341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.264374e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1827.3289909755 256 600 256 80 80 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 40 40 40 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 0 284.1854999999998 AuxInfo=1/0/N:22,19,20,16,17,10,11,18,21,13,14,9,8,12,15,5,7,6,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,17.2,20.1,22.1/rA:40O1OO1NNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s8;s9;s1s4s9;s10;s6s11;s2s3s8;s13;s13;s7s14;s16;s17;s6s7;s19s20;s8;s9;s10;s10;s11;s11;s4;s5;s5;s16;s17;s6;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.473509 0.000000 4.194971 2.336293 0.000000 2.340587 2.722190 3.506206 0.000000 2.994734 5.932186 6.635390 3.599669 0.000000 3.213506 3.739289 3.686600 3.622596 4.602012 0.000000 4.924379 2.860613 3.676307 4.208665 5.961569 2.253480 0.000000 2.913547 2.409316 2.483888 1.472322 4.939621 4.071311 4.492422 0.000000 2.461482 4.524432 5.388631 2.479910 1.471015 3.435271 4.555980 3.874804 0.000000 4.217200 3.091622 3.454230 2.514047 5.876967 5.580931 5.691148 1.556578 4.947308 0.000000 3.085754 4.751650 5.495984 3.457905 2.475807 2.544220 3.794954 4.661906 1.570084 5.955554 0.000000 1.273962 3.750892 4.153358 1.380168 2.523798 3.135713 4.387732 2.514591 1.551607 3.731773 2.531229 0.000000 4.385917 4.473820 4.782784 3.050085 5.696874 6.473598 6.894720 2.566007 5.116706 1.522352 6.394830 3.989424 0.000000 3.399739 3.756034 4.471240 3.362215 3.819063 1.407352 2.313644 4.247879 2.568939 5.624781 1.504865 2.860956 6.404836 0.000000 3.728788 1.392651 1.249143 2.446231 5.817612 3.570908 3.451463 1.541638 4.530261 2.552782 4.858247 3.358248 3.919750 3.972944 0.000000 4.337233 5.439321 5.203126 3.760333 5.944906 6.865895 7.649483 3.187765 5.591491 2.556359 6.859454 4.336915 1.419046 6.976560 4.590061 0.000000 5.223322 5.160846 5.942639 3.680706 5.817870 7.291319 7.564848 3.632990 5.383245 2.555931 6.794326 4.600283 1.417108 6.968509 4.930582 2.438263 0.000000 4.483888 3.222402 4.440036 3.757323 4.852258 2.218467 1.410977 4.494236 3.486376 5.690322 2.667279 3.739453 6.674965 1.398863 3.886899 7.466637 7.155892 0.000000 5.132927 6.743878 6.588138 4.806541 6.293952 7.956887 8.874727 4.495674 6.248960 3.856864 7.634577 5.181665 2.460966 7.973401 5.955060 1.411560 2.819250 8.558380 0.000000 5.904525 6.523840 7.190503 4.747233 6.175680 8.330204 8.804605 4.825148 6.065266 3.859480 7.578390 5.407009 2.462714 7.969002 6.224758 2.821501 1.414276 8.290875 2.443618 0.000000 4.247353 3.227360 3.144677 4.117498 5.799340 1.383451 1.353424 4.235099 4.493339 5.626194 3.695478 4.058958 6.772297 2.265594 3.243618 7.292941 7.636004 2.197384 8.517996 8.816933 0.000000 5.867051 7.214663 7.470759 5.230104 6.406125 8.632645 9.400219 5.180090 6.469416 4.371610 7.970790 5.666709 2.849259 8.430077 6.662116 2.450207 2.449420 8.934459 1.415055 1.413212 9.215832 0.000000 2.471604 3.312057 2.604413 2.084388 4.997440 4.139774 5.008395 1.102556 4.121816 2.202260 4.869847 2.589658 2.820741 4.559722 2.143094 2.915078 4.074085 5.060529 4.190862 5.070250 4.457541 5.121386 0.000000 3.345861 4.322135 5.637554 2.531771 2.098979 4.010127 4.595208 3.996185 1.106984 4.828837 2.186984 2.189083 5.020886 2.930547 4.617856 5.740097 5.053157 3.428245 6.396237 5.788740 4.839075 6.421315 4.501176 0.000000 4.875213 3.446241 3.278276 3.436387 6.855182 6.067313 6.099781 2.160194 5.902776 1.107636 6.795086 4.583902 2.173145 6.315096 2.718219 2.840621 3.304701 6.328812 4.182940 4.514245 5.944405 4.869791 2.523892 5.855378 0.000000 4.866379 2.790170 3.829979 2.774139 6.128121 5.816188 5.537688 2.180297 5.100463 1.106121 6.071473 4.131858 2.173176 5.672824 2.778570 3.466227 2.644430 5.496915 4.632096 4.055601 5.735695 4.871388 3.101251 4.750346 1.777391 0.000000 4.124777 5.421598 6.432539 4.274830 2.769421 3.399617 4.257268 5.567951 2.172962 6.757503 1.102496 3.465075 7.159288 2.163839 5.734432 7.714044 7.389126 2.952899 8.420298 8.125339 4.409051 8.614676 5.877309 2.407453 7.651316 6.744310 0.000000 2.984950 5.511161 5.856446 4.063738 2.578419 2.688755 4.423847 5.144671 2.173901 6.522138 1.106791 2.888211 6.874884 2.152760 5.390262 7.130205 7.378890 3.491813 7.837212 8.066845 4.018812 8.282171 5.121197 3.065493 7.301595 6.792592 1.776885 0.000000 3.231313 2.511034 3.959357 1.023191 3.794846 3.945465 4.060033 2.126868 2.582860 2.785663 3.525331 2.071558 3.389914 3.385876 2.768789 4.371402 3.697853 3.468389 5.363949 4.832548 4.299479 5.563055 2.988558 2.194951 3.772966 2.627080 4.131405 4.349695 0.000000 3.445865 6.231219 7.029937 3.734630 1.026634 5.430069 6.647793 5.050864 2.102486 5.740548 3.391016 2.902114 5.326200 4.640493 6.119411 5.572934 5.251612 5.546426 5.745587 5.435405 6.552537 5.680698 5.146025 2.365119 6.762175 5.971949 3.624193 3.593673 3.872436 0.000000 2.697078 6.344953 6.694408 3.966964 1.028707 4.591985 6.269203 5.140160 2.079885 6.181235 2.771542 2.696862 5.967965 4.075844 6.027734 5.988001 6.258708 5.284769 6.297082 6.557287 5.886733 6.576501 4.976853 2.970886 7.074510 6.590724 3.242585 2.455967 4.383698 1.691970 0.000000 4.114615 5.381405 4.678492 3.905569 6.215355 6.550940 7.455562 3.070406 5.788896 2.763453 6.887400 4.373784 2.182658 6.880448 4.311364 1.097341 3.435815 7.426828 2.172543 3.918801 6.934190 3.440390 2.481297 6.093787 2.762081 3.828912 7.836410 7.050954 4.674608 6.000720 6.119142 0.000000 5.659898 4.864105 6.044123 3.766936 6.000238 7.323572 7.297762 3.849289 5.427302 2.757789 6.772400 4.830102 2.177366 6.865552 4.932369 3.433903 1.097323 6.858779 3.916545 2.177531 7.561727 3.441292 4.535887 4.892387 3.559892 2.383274 7.258383 7.494427 3.486657 5.463449 6.587134 4.344951 0.000000 2.763971 4.365514 3.861525 3.817683 4.515609 1.021475 3.232238 4.177028 3.573074 5.732338 2.812052 3.092322 6.487314 2.157156 3.888979 6.666845 7.399157 3.203705 7.693525 8.339982 2.153891 8.474965 3.975119 4.364497 6.174664 6.145784 3.780260 2.579978 4.359665 5.358280 4.281719 6.252447 7.579048 0.000000 5.228935 3.599738 5.228551 4.194542 5.099366 3.284861 2.179345 5.052576 3.792548 6.054216 3.118223 4.304230 6.991267 2.241431 4.527115 7.920813 7.274403 1.087680 8.960249 8.395772 3.228397 9.178382 5.759445 3.431358 6.764816 5.680910 3.064127 4.084881 3.653306 5.697896 5.698939 8.012238 6.831956 4.244873 0.000000 5.500255 7.552891 7.125422 5.575481 6.793952 8.455851 9.558507 5.214572 6.873910 4.730434 8.202203 5.773629 3.450319 8.583133 6.635940 2.175187 3.914993 9.277084 1.095756 3.437913 9.073281 2.180229 4.710797 7.154007 4.929540 5.598073 9.028985 8.270982 6.238008 6.279711 6.643814 2.496017 5.012286 8.072339 9.756173 0.000000 6.738829 7.200171 8.094539 5.484566 6.599805 9.073089 9.442211 5.713980 6.575884 4.733298 8.109955 6.130918 3.451989 8.576323 7.061768 3.917428 2.178480 8.834553 3.438794 1.095949 9.567595 2.179384 6.055991 6.166549 5.423241 4.734878 8.535849 8.655890 5.410759 5.769685 7.079154 5.014733 2.503826 9.143629 8.818113 4.346581 0.000000 4.740777 3.624472 2.885363 4.748951 6.666201 2.181281 2.172274 4.552574 5.402028 5.900982 4.671098 4.756299 7.116709 3.305701 3.396202 7.534007 8.113655 3.254415 8.810416 9.314767 1.086314 9.629880 4.634077 5.806124 6.024961 6.099831 5.440464 4.860366 5.043782 7.403750 6.654031 7.038035 8.102952 2.595147 4.245545 9.296475 10.132997 0.000000 6.678428 8.288698 8.532457 6.215439 6.978033 9.560843 10.411904 6.240853 7.227039 5.467312 8.751791 6.533076 3.944962 9.325757 7.737631 3.443508 3.443790 9.886178 2.182501 2.181276 10.212557 1.095705 6.130398 7.193438 5.944339 5.946767 9.348838 9.008455 6.539708 6.174359 7.109052 4.344405 4.347472 9.359773 10.109117 2.514200 2.514133 10.642188 0.000000 4.959393 1.007901 2.520826 3.488303 6.375543 3.498611 2.119740 3.273626 4.918872 4.076187 4.825976 4.300448 5.469369 3.598073 2.008539 6.385078 6.160809 2.823079 7.700548 7.518190 2.674955 8.201876 4.046134 4.754754 4.339264 3.776488 5.430962 5.570626 3.263854 6.796464 6.766718 6.251483 5.832836 4.254713 3.239515 8.475095 8.177937 3.035539 9.271996 0.000000 C15H18N4O3 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 0 284.1854999999998 AuxInfo=1/0/N:22,19,20,16,17,10,11,18,21,13,14,9,8,12,15,5,7,6,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,17.2,20.1,22.1/rA:40O1OO1NNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s8;s9;s1s4s9;s10;s6s11;s2s3s8;s13;s13;s7s14;s16;s17;s6s7;s19s20;s8;s9;s10;s10;s11;s11;s4;s5;s5;s16;s17;s6;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4721672 0.1876476 0.1549828 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= 14196 NPrTT= 72906 LenC2= 12554 LenP2D= 39928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.06D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 248 249 249 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1025.37642769962 -1025.22881278650 0.147614913115 -1025.59868642923 -0.369873642725 -1025.66797812910 -0.069291699869 -1025.78478763431 -0.116809505210 -1025.79163533091 -0.006847696598 -1025.79352950738 -0.001894176479 -1025.79365874634 -0.000129238957 -1025.79371543630 -0.000056689956 -1025.79350187864 0.000213557660 -1025.79350243788 -0.000000559237 -1025.79350312349 -0.000000685612 -1025.79350347729 -0.000000353798 -1025.79350356404 -0.000000086750 -1025.79350356723 -0.000000003195 -1025.79350356818 -0.000000000952 -1025.79350356828 -0.000000000102 -1025.79350356830 -0.000000000018 -1025.79350357 18 1.020923641122e+03 -6.048045510292e+03 2.173999374626e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549797294. IVT= 220270 IEndB= 220270 NGot= 2818572288 MDV= 2277262163 LenX= 2277262163 LenY= 2277196186 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588884. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 3.51D+02 5.74D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.39D+02 2.31D+00. 120 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 3.90D-01 4.84D-02. 120 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 2.01D-04 1.12D-03. 88 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 4.62D-08 1.68D-05. 7 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 3.75D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.50D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 577 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.218 -31.743 181.468 -1.774 -3.903 175.644 286.552 -78.822 326.674 -0.978 -5.033 416.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3605.800S Sat Sep 2 12:21:01 2017 -18.80459 -18.77232 -18.74437 -14.06172 -14.04159 -13.99964 -13.98865 -10.04118 -10.00694 -9.96679 -9.96076 -9.95725 -9.95073 -9.92401 -9.92399 -9.92226 -9.92197 -9.91300 -9.91214 -9.91210 -9.91158 -9.91022 -1.01465 -0.95612 -0.94306 -0.93826 -0.86266 -0.82264 -0.80702 -0.78503 -0.73515 -0.72247 -0.68542 -0.67994 -0.65946 -0.61784 -0.59807 -0.56817 -0.56175 -0.55168 -0.54769 -0.53956 -0.53251 -0.49695 -0.48309 -0.47237 -0.46384 -0.44123 -0.43634 -0.42620 -0.41959 -0.41399 -0.40994 -0.40336 -0.39243 -0.38793 -0.38094 -0.37766 -0.37549 -0.37118 -0.36895 -0.36359 -0.35347 -0.34027 -0.33422 -0.32842 -0.32511 -0.32117 -0.30647 -0.30264 -0.28126 -0.25894 -0.25192 -0.23214 -0.23051 -0.22835 -0.22410 -0.22009 -0.21062 -0.19108 -0.06545 -0.04552 -0.04287 -0.03543 -0.02712 -0.00073 0.04102 0.05673 0.06178 0.07247 0.08289 0.08659 0.09542 0.10546 0.10694 0.11215 0.11350 0.12215 0.12701 0.13027 0.13325 0.13642 0.13720 0.14680 0.14879 0.15672 0.16167 0.16771 0.17512 0.17687 0.18461 0.18990 0.19374 0.20103 0.20743 0.21665 0.22513 0.22997 0.23787 0.24137 0.25018 0.26295 0.26551 0.27200 0.27739 0.28259 0.28933 0.29542 0.30320 0.30903 0.31502 0.31792 0.33036 0.33318 0.34316 0.34456 0.35576 0.36237 0.36460 0.36899 0.37318 0.37739 0.38562 0.39012 0.39334 0.39966 0.40533 0.40879 0.41931 0.43178 0.43430 0.43595 0.44147 0.45511 0.46247 0.46858 0.47281 0.48440 0.49030 0.49500 0.50038 0.50921 0.51666 0.53327 0.53580 0.54739 0.55302 0.56610 0.58235 0.59622 0.60791 0.61039 0.61888 0.63035 0.63726 0.64416 0.65565 0.66658 0.68698 0.69467 0.70404 0.72338 0.72983 0.73821 0.76108 0.76852 0.78460 0.79861 0.82272 0.83075 0.84503 0.85211 0.85652 0.87472 0.89579 0.90102 0.90866 0.91211 0.92262 0.93449 0.94456 0.94838 0.95883 0.98407 0.99466 1.00648 1.00867 1.02807 1.04471 1.05166 1.05407 1.08103 1.08374 1.10620 1.12470 1.14144 1.16004 1.17312 1.18471 1.21180 1.22757 1.25718 1.29081 1.31674 1.34108 1.39843 1.41469 1.46477 1.47776 1.48273 1.54429 1.67145 1.72980 1.78244 22.30288 22.36315 22.43110 22.49595 22.51173 22.53274 22.54907 22.59174 22.59603 22.63532 22.63727 22.66766 22.67042 22.67669 22.77055 31.45753 31.47664 31.49919 31.51101 41.48390 41.54739 41.58514 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 O O O N N 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 -0.291116 -0.445974 -0.222062 -0.376660 -0.543978 -0.403050 -0.157041 -0.143933 -0.269661 -0.621780 -0.527411 0.234637 0.545379 0.426343 0.189434 -0.371013 -0.443074 -0.461613 -0.235570 -0.225054 -0.225782 -0.242206 0.295010 0.229156 0.238052 0.235136 0.259577 0.222193 0.318546 0.278635 0.285847 0.231067 0.230983 0.337292 0.267447 0.227900 0.226370 0.284580 0.230121 0.413272 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N N N C C C C C C C C C C C C C C C -0.291116 -0.032701 -0.222062 -0.058114 0.020503 -0.065757 -0.157041 0.151077 -0.040505 -0.148592 -0.045641 0.234637 0.545379 0.426343 0.189434 -0.139946 -0.212091 -0.194166 -0.007670 0.001316 0.058798 -0.012086 0.00000 -8.91710430e-01 9.62589172e-01 -4.52361372e-01 1.96217926e+02 -3.17434514e+01 1.81468353e+02 -1.77426220e+00 -3.90272080e+00 1.75643576e+02 -10.7231 -5.9175 0.0001 0.0002 0.0003 3.2581 17.8782 23.4753 29.6484 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0309 23.2329 29.6118 45.5520 62.1823 73.7448 81.1398 91.5022 105.5647 120.7451 136.8427 157.3569 182.2834 227.4876 238.2469 271.5398 285.0040 303.8815 324.5877 342.0923 360.3281 394.0635 403.5536 419.4497 483.1493 525.8075 547.7068 591.1290 602.1153 617.4188 636.6091 646.6936 653.4779 664.7644 686.8795 693.7389 699.4934 705.1194 738.3605 750.3156 755.6780 783.2648 804.4233 825.0797 845.6376 853.5173 869.2471 886.4831 902.7398 921.6384 927.9927 976.4585 984.8881 990.4349 996.3198 1004.1383 1022.5084 1028.8850 1081.3773 1087.4520 1089.9060 1099.1840 1113.2839 1121.8141 1126.1918 1172.6646 1181.0882 1189.8643 1208.6949 1215.7543 1226.1562 1230.0538 1244.5361 1272.5219 1289.1380 1302.8105 1313.0192 1318.9460 1320.3382 1344.0274 1351.2111 1364.3800 1377.9106 1384.1288 1436.4817 1441.3002 1452.9896 1466.8172 1484.9388 1490.3300 1564.8583 1594.8613 1606.9060 1615.7929 1649.0723 1650.2170 2991.2427 3003.0892 3011.9982 3047.4505 3077.9009 3085.3989 3115.6400 3118.3200 3133.0586 3145.6400 3163.5756 3228.5596 3255.6864 3283.7909 3427.0253 3533.7846 3551.3398 3566.6107 5.7532 3.8647 5.6600 5.4420 6.1990 4.0074 6.2849 7.1814 5.7438 5.6527 5.0719 5.4343 4.9596 3.1535 3.1737 3.8334 2.1601 3.0307 2.1320 2.1284 4.7456 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