Gaussian 09 GINC-KIMIK2133 CBGUSER 000065926 EM64L-G09RevD.01 31-May-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 188.1411999999999 0 1 AuxInfo=1/0/N:15,13,14,11,12,6,8,9,5,10,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,15.1/rA:31O1NNCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s6;s3s4;s2;s9;s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s9;s3;s3;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25954.inp" -scrdir="/scratch/" chk=000065926.chk nprocshared=8 mem=31GB #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 000065926 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 7 5 7 9 8 25 26 5 6 8 16 17 18 7 19 20 21 22 10 23 24 11 12 13 27 14 28 15 29 15 30 31 1.2219 1.4448 1.3919 1.4468 1.4305 1.0189 1.019 1.524 1.5321 1.5296 1.0969 1.0958 1.0927 1.5115 1.0952 1.0931 1.0962 1.0962 1.4997 1.0959 1.0966 1.3909 1.3909 1.3949 1.0863 1.3949 1.0864 1.3947 1.086 1.3949 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 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 5 5 7 8 8 25 5 5 5 6 6 8 2 2 2 4 4 17 4 4 4 7 7 19 1 1 2 3 3 3 4 4 21 2 2 2 10 10 23 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 9 9 25 26 26 6 8 16 8 16 16 4 17 18 17 18 18 7 19 20 19 20 20 2 6 6 4 21 22 21 22 22 10 23 24 23 24 24 11 12 12 13 27 27 14 28 28 15 29 29 15 30 30 14 31 31 112.838 121.5204 125.3684 110.0446 110.4039 106.2704 103.4124 111.6355 110.9296 111.4321 110.44 108.9276 103.6213 107.49 110.8225 111.0462 114.5477 109.017 103.9036 110.9761 113.1387 108.06 110.841 109.6944 128.268 124.6394 107.0481 110.9384 109.3618 109.3012 110.8078 109.4958 106.8383 108.9942 109.6982 108.8636 111.933 109.9643 107.3341 119.7024 119.7145 120.583 119.7079 120.9901 119.3018 119.7033 121.0586 119.2379 119.9992 120.0016 119.9992 120.0002 120.0074 119.9925 120.0063 119.9997 119.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 9 5 5 9 9 5 5 5 7 7 7 25 25 25 26 26 26 6 6 6 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 6 6 6 16 16 16 4 4 19 19 20 20 2 2 23 23 24 24 9 9 12 12 9 9 11 11 10 10 27 27 10 10 28 28 11 11 29 29 12 12 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 17 18 4 17 18 1 6 1 6 10 23 24 10 23 24 4 21 22 4 21 22 2 17 18 2 17 18 2 17 18 7 19 20 7 19 20 7 19 20 3 21 22 3 21 22 3 21 22 1 2 1 2 1 2 11 12 11 12 11 12 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 31 19.2209 -98.4104 142.5538 -166.4781 75.8906 -43.1452 176.7582 -0.8786 2.7168 -174.9201 96.4393 -26.4365 -143.6138 -90.0046 147.1196 29.9423 176.6965 -60.7824 55.8581 59.7013 -177.7776 -61.1372 -28.9087 86.2155 -149.7579 91.0052 -153.8706 -29.844 -147.3059 -32.1817 91.8449 28.5314 -87.3774 148.8203 -91.5216 152.5695 28.7673 147.2681 31.3593 -92.443 64.7709 -56.9073 -174.5056 179.8441 58.1658 -59.4325 -58.0678 -179.7461 62.6556 164.4921 -17.7629 -77.5636 100.1813 42.6626 -139.5925 -89.981 89.9951 31.5455 -148.4784 150.7547 -29.2692 179.9874 -0.1493 0.0115 179.8748 -179.9887 0.1627 -0.0128 -179.8615 -0.006 179.9707 -179.8716 0.1051 0.0085 -179.9691 179.86 -0.1177 0.0019 179.9934 -179.9749 0.0167 -0.0031 -179.9947 179.9745 -0.017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7051 LenP2D= 23804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.55D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00148 0.00360 0.00459 0.00792 0.00936 0.01272 0.01629 0.02156 0.02158 0.02160 0.02162 0.02173 0.02186 0.02202 0.02214 0.02327 0.02958 0.03477 0.04226 0.04514 0.04746 0.05065 0.05138 0.05219 0.05772 0.05872 0.06272 0.06540 0.08323 0.08459 0.08560 0.09574 0.09950 0.10211 0.12937 0.13352 0.13461 0.15916 0.15988 0.16001 0.16003 0.16006 0.16022 0.16555 0.18632 0.21926 0.22005 0.22023 0.22726 0.23486 0.23624 0.24284 0.24906 0.25359 0.27771 0.28381 0.29945 0.30813 0.32632 0.34033 0.34060 0.34080 0.34129 0.34160 0.34215 0.34444 0.34506 0.34713 0.35236 0.35251 0.35270 0.35275 0.35461 0.36731 0.38473 0.42119 0.42304 0.42770 0.44413 0.44514 0.44926 0.46412 0.46645 0.47029 0.48592 0.87416 RFO step: Lambda=-7.56516866D-09. 1 2 0.00116324 0.00000077 0.00000047 0.00000011 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 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 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 2.39337 2.79198 2.62512 2.77556 2.78342 1.93190 1.93478 2.94256 2.93374 2.93208 2.08946 2.09741 2.08712 2.90592 2.09056 2.08611 2.09294 2.10907 2.88582 2.09374 2.09277 2.67474 2.68188 2.67387 2.07405 2.66724 2.07275 2.67035 2.07109 2.67611 2.07131 2.07096 1.98983 2.15039 2.14189 2.01370 2.00264 1.96355 1.81486 1.93216 1.92691 1.94529 1.94941 1.89488 1.80619 1.92742 1.95326 1.95845 1.92507 1.89345 1.82980 1.96359 1.98286 1.89490 1.91993 1.87141 2.18759 2.22310 1.87248 1.94201 1.88455 1.98660 1.89612 1.88784 1.86341 1.97443 1.91008 1.84224 1.91980 1.92677 1.88735 2.11434 2.09215 2.07666 2.10581 2.08623 2.09115 2.10328 2.07968 2.10015 2.09492 2.09321 2.09505 2.09749 2.09256 2.09310 2.08822 2.09732 2.09765 0.27989 -1.81935 2.35250 -2.91056 1.27338 -0.83796 3.12216 -0.01253 0.02917 -3.10553 1.23992 -0.90732 -2.93470 -1.95473 2.18121 0.15383 -2.69955 -0.62024 1.44527 1.25820 -2.94568 -0.88016 -0.41922 1.65877 -2.51121 1.67186 -2.53334 -0.42013 -2.51252 -0.43454 1.67867 0.41852 -1.63748 2.51525 -1.66364 2.56355 0.43310 2.49652 0.44052 -1.68993 1.11172 -0.96066 -2.97714 3.12272 1.05034 -0.96614 -1.00610 -3.07849 1.18823 2.88593 -0.26275 -1.29506 1.83945 0.74780 -2.40087 -2.11388 1.03733 0.02797 -3.10401 2.10939 -1.02259 -3.13055 0.01037 0.00152 -3.14076 3.13098 0.00256 -0.00121 -3.12962 -0.00130 3.14130 3.14097 0.00039 0.00068 -3.13218 3.12894 -0.00392 0.00075 3.13948 3.14134 -0.00312 -0.00045 -3.13918 3.13241 -0.00631 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00008 0.00000 0.00000 0.00000 -0.00008 0.00006 0.00000 0.00000 0.00000 0.00002 0.00008 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00003 0.00002 -0.00008 -0.00003 0.00005 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00003 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2.39333 2.79201 2.62515 2.77547 2.78346 1.93192 1.93479 2.94249 2.93379 2.93207 2.08947 2.09742 2.08713 2.90598 2.09055 2.08612 2.09294 2.10908 2.88586 2.09377 2.09277 2.67473 2.68191 2.67388 2.07406 2.66725 2.07275 2.67034 2.07109 2.67612 2.07131 2.07096 1.98981 2.15042 2.14186 2.01365 2.00260 1.96351 1.81489 1.93221 1.92694 1.94521 1.94935 1.89492 1.80621 1.92740 1.95322 1.95850 1.92506 1.89346 1.82979 1.96362 1.98285 1.89489 1.91991 1.87144 2.18758 2.22310 1.87248 1.94203 1.88455 1.98660 1.89607 1.88784 1.86343 1.97447 1.91012 1.84227 1.91978 1.92671 1.88731 2.11438 2.09212 2.07665 2.10581 2.08623 2.09115 2.10329 2.07965 2.10017 2.09492 2.09320 2.09506 2.09747 2.09259 2.09309 2.08822 2.09732 2.09764 0.28000 -1.81930 2.35259 -2.91081 1.27308 -0.83822 3.12200 -0.01268 0.02935 -3.10533 1.23979 -0.90748 -2.93486 -1.95524 2.18067 0.15330 -2.69952 -0.62026 1.44528 1.25839 -2.94553 -0.88000 -0.41924 1.65876 -2.51119 1.67179 -2.53340 -0.42016 -2.51250 -0.43451 1.67874 0.41845 -1.63753 2.51515 -1.66373 2.56347 0.43297 2.49647 0.44049 -1.69001 1.11148 -0.96089 -2.97736 3.12250 1.05013 -0.96634 -1.00642 -3.07880 1.18792 2.88608 -0.26261 -1.29489 1.83960 0.74799 -2.40070 -2.11198 1.03917 0.02994 -3.10209 2.11127 -1.02077 -3.13068 0.01020 0.00144 -3.14087 3.13108 0.00255 -0.00116 -3.12969 -0.00123 3.14125 3.14108 0.00037 0.00068 -3.13222 3.12905 -0.00384 0.00072 3.13944 3.14143 -0.00303 -0.00045 -3.13917 3.13245 -0.00628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.004736 0.001163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.861510e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 7 5 7 9 8 25 26 5 6 8 16 17 18 7 19 20 21 22 10 23 24 11 12 13 27 14 28 15 29 15 30 31 1.2665 1.4774 1.3892 1.4688 1.4729 1.0223 1.0238 1.5571 1.5525 1.5516 1.1057 1.1099 1.1045 1.5377 1.1063 1.1039 1.1075 1.1161 1.5271 1.108 1.1074 1.4154 1.4192 1.415 1.0975 1.4114 1.0968 1.4131 1.096 1.4161 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 7 8 8 25 5 5 5 6 6 8 2 2 2 4 4 17 4 4 4 7 7 19 1 1 2 3 3 3 4 4 21 2 2 2 10 10 23 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 9 9 25 26 26 6 8 16 8 16 16 4 17 18 17 18 18 7 19 20 19 20 20 2 6 6 4 21 22 21 22 22 10 23 24 23 24 24 11 12 12 13 27 27 14 28 28 15 29 29 15 30 30 14 31 31 114.0088 123.208 122.721 115.3765 114.743 112.503 103.9837 110.7049 110.404 111.457 111.6929 108.5688 103.4871 110.4331 111.9138 112.2109 110.2983 108.4868 104.8401 112.5057 113.6097 108.5697 110.0037 107.2239 125.3395 127.3742 107.2849 111.2688 107.9767 113.824 108.6396 108.1651 106.7658 113.1265 109.4393 105.5528 109.9962 110.3956 108.1372 121.1427 119.8714 118.9837 120.6539 119.5321 119.814 120.5092 119.1567 120.3298 120.03 119.9324 120.0376 120.1771 119.8951 119.9259 119.6461 120.1674 120.1863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 9 9 9 5 5 9 9 5 5 5 7 7 7 25 25 25 26 26 26 6 6 6 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 6 6 6 16 16 16 4 4 19 19 20 20 2 2 23 23 24 24 9 9 12 12 9 9 11 11 10 10 27 27 10 10 28 28 11 11 29 29 12 12 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 17 18 4 17 18 1 6 1 6 10 23 24 10 23 24 4 21 22 4 21 22 2 17 18 2 17 18 2 17 18 7 19 20 7 19 20 7 19 20 3 21 22 3 21 22 3 21 22 1 2 1 2 1 2 11 12 11 12 11 12 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 16.0367 -104.2411 134.7883 -166.7629 72.9593 -48.0114 178.8868 -0.718 1.6711 -177.9338 71.0422 -51.9856 -168.1459 -111.9978 124.9744 8.814 -154.6729 -35.5372 82.808 72.0895 -168.7748 -50.4296 -24.0194 95.0402 -143.8818 95.7906 -145.1497 -24.0718 -143.9567 -24.8971 96.1809 23.9794 -93.8205 144.1135 -95.3193 146.8808 24.8148 143.04 25.2401 -96.8259 63.697 -55.042 -170.5774 178.9189 60.1799 -55.3555 -57.6452 -176.3842 68.0804 165.3514 -15.0543 -74.2015 105.3929 42.8458 -137.5599 -121.1163 59.4345 1.6026 -177.8465 120.8591 -58.59 -179.3671 0.594 0.0868 -179.952 179.3919 0.147 -0.0691 -179.3141 -0.0745 179.9832 179.9644 0.0221 0.0392 -179.4607 179.2753 -0.2247 0.0431 179.8789 179.9853 -0.1788 -0.0257 -179.8615 179.4741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:15,13,14,11,12,6,8,9,5,10,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,15.1/rA:31O1NNCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s6;s3s4;s2;s9;s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s9;s3;s3;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353114 0.000000 5.477005 3.965588 0.000000 3.568014 2.333863 2.439226 0.000000 3.547542 1.444783 2.992023 1.523962 0.000000 2.424353 2.335720 3.793829 1.532125 2.398555 0.000000 1.221932 1.391873 4.397176 2.396881 2.363412 1.511520 0.000000 4.219680 3.155814 1.430523 1.529559 2.526042 2.529735 3.211560 0.000000 2.994689 1.446833 4.962288 3.717668 2.523175 3.744192 2.522290 4.364790 0.000000 3.598953 2.398912 4.962583 4.344542 3.340203 4.497357 3.287880 4.483900 1.499680 0.000000 4.829500 3.225593 4.666950 4.710096 3.656202 5.257997 4.308509 4.592459 2.500146 1.390893 0.000000 3.489844 3.225867 5.779992 5.113111 4.391367 4.944228 3.616764 5.101075 2.500290 1.390883 2.416135 0.000000 5.743723 4.446355 5.266966 5.731014 4.876778 6.275282 5.353556 5.294260 3.781976 2.409017 1.394908 2.789879 0.000000 4.673937 4.446523 6.274396 6.066550 5.449648 6.014817 4.814391 5.741000 3.782027 2.408946 2.789774 1.394900 2.415996 0.000000 5.678965 4.944963 6.044287 6.336577 5.652173 6.606347 5.564827 5.827716 4.281241 2.781560 2.415900 2.416058 1.394743 1.394921 0.000000 4.453513 3.245377 2.671860 1.096919 2.172555 2.173585 3.307209 2.152033 4.589056 5.333001 5.606243 6.178151 6.652362 7.140936 7.350768 0.000000 4.030876 2.059112 3.782686 2.173206 1.095847 2.869136 2.913125 3.440375 2.896325 4.015421 4.355297 5.130648 5.667676 6.283055 6.509612 2.378036 0.000000 4.348649 2.098499 2.627516 2.213598 1.092676 3.348527 3.225200 2.649334 2.726204 3.172037 3.059432 4.372071 4.214882 5.245884 5.181068 2.778286 1.781900 0.000000 2.850269 2.906593 4.573764 2.179023 2.879627 1.095171 2.123786 3.438467 4.230260 5.231002 6.047717 5.726191 7.165248 6.896027 7.538544 2.372867 2.944311 3.935648 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0.00453 0.01467 0.00499 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13242 0.85927 0.96865 0.83427 1.23500 1.05616 1.12443 0.40320 0.26237 0.35974 1.15916 0.83107 0.82470 0.64575 1.00396 1.03910 1.05822 0.14586 0.18108 0.21567 1.15936 0.83103 0.84377 0.77518 1.06445 0.92182 1.09323 0.30486 0.14912 0.37562 1.17428 0.81407 0.72744 0.55853 0.90254 0.87824 0.86280 0.11765 0.04084 0.03605 1.17425 0.81416 0.73423 0.63302 0.87915 0.87178 0.91803 0.10962 0.14000 0.13571 1.17419 0.81413 0.72483 0.65247 0.90167 0.87438 0.93778 0.16535 0.08647 0.23426 1.17449 0.81412 0.78975 0.21464 0.87292 0.83711 0.80625 0.10171 0.09731 0.11323 1.17426 0.81423 0.73300 0.61833 0.95228 0.81643 0.89346 0.28283 0.05336 0.14832 1.17420 0.81416 0.72893 0.72519 0.81230 0.96692 0.91091 0.04603 0.24640 0.17899 1.17435 0.81394 0.76043 0.32711 0.84721 0.90516 0.86095 -0.01636 -0.17817 -0.03705 1.17434 0.81403 0.75281 0.52960 0.86304 0.90616 0.87048 0.15636 0.10317 0.23148 1.17435 0.81400 0.75439 0.53859 0.85556 0.92774 0.85416 0.11480 0.23249 0.12494 1.17438 0.81411 0.75587 0.50648 0.85526 0.91762 0.85351 0.10577 0.17318 0.08978 1.17438 0.81411 0.75637 0.50705 0.85741 0.90309 0.86449 0.12930 0.03512 0.19949 1.17438 0.81414 0.75556 0.51457 0.86627 0.90185 0.85827 0.18974 0.03857 0.12966 0.52173 0.25213 0.52218 0.24908 0.51599 0.21812 0.51382 0.23972 0.51343 0.24397 0.51870 0.23837 0.52470 0.27325 0.51799 0.26180 0.51378 0.23723 0.51044 0.21909 0.51065 0.24027 0.52142 0.24571 0.51699 0.21342 0.52120 0.25015 0.52077 0.24758 0.52081 0.24715 1.9318 -3.7714 -0.9942 4.3525 -77.7350 -92.5816 -85.4902 -6.2241 -3.1160 -6.7525 7.5339 -7.3126 -0.2213 -6.2241 -3.1160 -6.7525 19.4174 -34.0701 -4.0724 -8.2454 -21.8674 19.1405 -5.4571 -0.9209 -0.3186 -15.0554 -2689.6403 -1144.3450 -507.2522 16.3603 -83.7587 -69.2071 -71.3108 -4.2023 2.5129 -576.7622 -534.8374 -272.0537 -4.7800 8.4352 -6.7521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:15,13,14,11,12,6,8,9,5,10,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,15.1/rA:31O1NNCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s6;s3s4;s2;s9;s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s9;s3;s3;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359900 0.000000 5.658370 4.086836 0.000000 3.674263 2.383410 2.496987 0.000000 3.618161 1.477450 3.030587 1.557134 0.000000 2.516574 2.358772 3.870401 1.552470 2.450131 0.000000 1.266516 1.389151 4.527104 2.449020 2.404734 1.537744 0.000000 4.382610 3.255041 1.472924 1.551589 2.557439 2.565127 3.318506 0.000000 2.922882 1.468765 5.119358 3.797610 2.591735 3.778723 2.508549 4.489244 0.000000 3.918885 2.500250 5.014828 4.428858 3.264008 4.689141 3.537960 4.638262 1.527112 0.000000 5.279104 3.609175 5.551174 5.345253 4.007171 5.858557 4.817707 5.516365 2.563433 1.415412 0.000000 3.922232 3.090160 4.976372 4.668318 3.902261 4.806506 3.722285 4.483850 2.550491 1.419191 2.442173 0.000000 6.350227 4.799826 6.011547 6.296528 5.096442 6.905150 5.929951 6.160379 3.864803 2.459203 1.414952 2.824615 0.000000 5.270939 4.418396 5.482104 5.728830 5.010792 6.033337 5.075132 5.251647 3.852463 2.457671 2.821689 1.411445 2.445798 0.000000 6.349987 5.130392 5.981329 6.465651 5.525632 6.982882 6.039541 6.045594 4.370808 2.843791 2.449524 2.450940 1.413086 1.416136 0.000000 4.561773 3.282853 2.717821 1.105695 2.201758 2.213981 3.354364 2.173160 4.663297 5.364986 6.149310 5.714714 7.115340 6.739527 7.380389 0.000000 4.195767 2.135348 3.751357 2.227819 1.109902 3.021331 3.040884 3.462237 2.994699 3.879039 4.405738 4.765973 5.597760 5.882522 6.242688 2.403729 0.000000 4.386236 2.149577 2.566966 2.199479 1.104458 3.350344 3.243233 2.574590 2.851895 2.995387 3.472781 3.600421 4.372892 4.471971 4.808091 2.790580 1.796971 0.000000 2.933849 2.983356 4.662565 2.224591 3.011020 1.106274 2.161481 3.474387 4.328979 5.456036 6.573865 5.736397 7.723699 7.019971 7.920604 2.426303 3.211930 4.040100 0.000000 2.786192 3.207242 4.093238 2.236421 3.376955 1.103923 2.178234 2.649818 4.553167 5.290940 6.537136 5.122971 7.460384 6.253111 7.340224 2.846323 4.067136 4.120585 1.779248 0.000000 3.953337 2.992646 2.098356 2.175442 2.739285 2.792667 3.065824 1.107538 4.021584 3.947637 4.923347 3.545247 5.470225 4.267421 5.189329 3.080999 3.809245 2.637217 3.859596 2.782664 0.000000 4.718260 4.074469 2.177878 2.175495 3.506636 2.749245 3.792328 1.116073 5.382582 5.599366 6.562726 5.299142 7.178069 6.039995 6.946648 2.542271 4.335489 3.668698 3.555279 2.424074 1.784765 0.000000 3.730599 2.113771 5.584067 4.244212 2.834391 4.365251 3.249185 5.125484 1.107960 2.171823 2.643673 3.462103 4.055968 4.628584 4.868703 4.922904 2.825634 3.085512 4.720822 5.280064 4.827237 6.070323 0.000000 2.424030 2.063000 5.963862 4.419704 3.446419 4.010421 2.524503 5.137241 1.107448 2.176530 3.291114 2.850320 4.500253 4.184526 4.860739 5.318637 3.833179 3.863354 4.475381 4.668790 4.590504 5.897567 1.793861 0.000000 6.183528 4.673744 1.022317 3.387961 3.780401 4.644417 5.146086 2.122569 5.538882 5.156132 5.600074 4.922117 5.819713 5.167862 5.617223 3.724395 4.577634 3.131267 5.529246 4.746638 2.335546 2.690325 6.073965 6.377743 0.000000 6.344258 4.782190 1.023841 2.863741 3.562233 4.280384 5.166715 2.116633 5.894244 5.914087 6.391136 5.969605 6.884555 6.492318 6.933251 2.672689 4.060440 3.215351 4.896599 4.503758 2.988032 2.496124 6.252223 6.752100 1.701349 0.000000 5.676560 3.848816 5.951451 5.588825 4.104784 6.150978 5.151536 5.987610 2.768683 2.177026 1.097542 3.437348 2.179660 3.919230 3.442502 6.258717 4.220623 3.644251 6.721637 6.961963 5.558368 7.067315 2.384318 3.542251 6.121765 6.681922 0.000000 3.157304 2.933852 4.975394 4.383185 3.921955 4.228912 3.142421 4.190217 2.738776 2.175769 3.433494 1.096849 3.921404 2.181469 3.446755 5.481247 4.866604 3.861785 5.180090 4.377386 3.193742 4.834672 3.809345 2.768147 4.990376 5.957600 4.339717 0.000000 7.367324 5.704755 6.695943 7.130459 5.866163 7.841337 6.906844 7.011187 4.741586 3.449446 2.179639 3.920582 1.095974 3.440578 2.179090 7.865350 6.240117 5.078037 8.619399 8.446547 6.398934 8.056341 4.738153 5.406730 6.473195 7.499275 2.507502 5.017361 0.000000 5.657795 5.131990 5.841097 6.228548 5.739362 6.442860 5.570324 5.550818 4.725651 3.448850 3.917754 2.176179 3.439431 1.096091 2.180732 7.260407 6.694992 5.235453 7.478841 6.480170 4.494061 6.185851 5.595457 4.935964 5.409800 6.857911 5.015294 2.511640 4.347198 0.000000 7.366007 6.194998 6.649337 7.395269 6.521026 7.962804 7.073212 6.832267 5.466693 3.939694 3.443676 3.444186 2.180426 2.183377 1.095905 8.289027 7.247240 5.735954 8.931371 8.257265 5.969333 7.688166 5.944702 5.934518 6.148943 7.580401 4.348631 4.353127 2.512420 2.513999 0.000000 0.8654217 0.3997825 0.3331762 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7020 LenP2D= 23552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.97D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -650.421609538099 -650.424609373762 -0.002999835662 -650.622413640521 -0.197804266759 -650.610964437835 0.011449202686 -650.720370981840 -0.109406544005 -650.731221753872 -0.010850772031 -650.731734791400 -0.000513037528 -650.731903945494 -0.000169154094 -650.731908109375 -0.000004163881 -650.731689731912 0.000218377463 -650.731689608552 0.000000123360 -650.731689964981 -0.000000356429 -650.731690057899 -0.000000092919 -650.731690090398 -0.000000032499 -650.731690091374 -0.000000000975 -650.731690091485 -0.000000000111 -650.731690091512 -0.000000000027 -650.731690092 17 6.485649149796e+02 -3.509613938616e+03 1.213439536879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 4160749568 MDV= 4021959506 LenX= 4021959506 LenY= 4021925941 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.60031272e-01 -1.48380148e+00 -3.91163090e-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 8 7 7 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 -0.029923529 0.051803687 0.022151293 0.005957242 0.014964757 0.008855106 -0.005491195 -0.029895416 -0.012393821 0.007758674 -0.006067601 0.006649333 0.000354518 -0.001833161 -0.011749883 0.003720032 -0.008444830 -0.000668828 0.014621191 -0.035725718 -0.022396389 0.003729736 0.018018107 0.010052509 -0.002353521 0.009054267 0.002422466 0.005181078 0.007640694 -0.015272972 -0.002674267 -0.011519167 -0.004143905 -0.005307934 0.010427528 0.009665025 -0.002703360 -0.012105018 -0.002678569 -0.004160222 0.005393512 0.008905924 -0.010087340 -0.006088690 0.006843542 0.004836773 -0.004798754 -0.002841295 0.006697984 -0.003145359 -0.010967528 0.000424150 -0.008934742 0.001492063 0.006229543 0.005138970 -0.000140839 0.002620282 0.002356685 0.005148112 -0.006256294 0.004246620 0.000177704 0.008911424 0.010389239 0.011734860 0.001451750 -0.003332894 -0.005383857 0.000706694 0.006690856 0.000774345 -0.009800766 -0.008634858 0.002354057 0.008264944 -0.003170291 -0.008837379 0.003479513 -0.002072044 -0.006016506 0.004597695 0.005415089 -0.000303431 -0.002325680 -0.006291802 -0.001573350 -0.003093216 0.003433798 0.004880218 -0.005365898 -0.002913464 0.003261994 0.051803687 0.010885007 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -650.751809340414 -650.751873489550 -0.000064149136 -650.751873495489 -0.000000005938 -650.751848522559 0.000024972930 -650.751847042531 0.000001480028 -650.751848985910 -0.000001943378 -650.751848973265 0.000000012644 -650.751848989688 -0.000000016423 -650.751848989852 -0.000000000164 -650.751848989879 -0.000000000027 -650.751848989869 0.000000000010 -650.751848990 11 6.474421341045e+02 -3.466806101163e+03 1.192715340965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 4160749568 MDV= 4021959506 LenX= 4021959506 LenY= 4021925941 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -18.720974 -14.022586 -13.978269 -9.985052 -9.932520 -9.926308 -9.926293 -9.914503 -9.913028 -9.907109 -9.906435 -9.906135 -9.905979 -9.902610 -9.902390 -0.934462 -0.858224 -0.803903 -0.776953 -0.732541 -0.687291 -0.673587 -0.646611 -0.628297 -0.594247 -0.546029 -0.532988 -0.526486 -0.484958 -0.459978 -0.450114 -0.439022 -0.433997 -0.412669 -0.409098 -0.401640 -0.385821 -0.375083 -0.372396 -0.365631 -0.353981 -0.344431 -0.335795 -0.327941 -0.317141 -0.315830 -0.303833 -0.299867 -0.297088 -0.281906 -0.226419 -0.223198 -0.197250 -0.191551 -0.181814 -0.040544 -0.037407 -0.008063 0.057351 0.081325 0.085219 0.090888 0.095214 0.107230 0.110742 0.119761 0.129794 0.130950 0.134034 0.139520 0.140316 0.145036 0.152462 0.154358 0.157507 0.166100 0.180384 0.182197 0.198756 0.203127 0.215733 0.223856 0.226373 0.235956 0.243980 0.258370 0.270805 0.274292 0.284510 0.291536 0.299588 0.309028 0.317257 0.327148 0.341189 0.344195 0.352876 0.356804 0.358902 0.364356 0.371667 0.377794 0.389679 0.394264 0.398343 0.408166 0.417958 0.428970 0.433419 0.437315 0.444262 0.449239 0.462335 0.480222 0.495179 0.497385 0.507169 0.515251 0.527296 0.540014 0.552240 0.587932 0.604474 0.623895 0.627771 0.636724 0.660928 0.665934 0.704628 0.713862 0.727832 0.745644 0.784083 0.810206 0.832869 0.843341 0.860471 0.907070 0.908931 0.932632 0.941228 0.946559 0.961315 0.971033 0.976174 1.001429 1.008297 1.032791 1.045054 1.070776 1.093080 1.113567 1.117711 1.133602 1.152615 1.175956 1.182936 1.233743 1.266973 1.303602 1.323795 1.355457 1.386760 1.417613 1.479151 1.551490 1.724387 22.306518 22.422334 22.511701 22.533946 22.557032 22.601844 22.627715 22.642861 22.660241 22.674806 22.682880 22.777887 31.458091 31.506795 41.582140 29.117685 22.045777 22.050141 15.957704 15.957137 15.959011 15.958620 15.955516 15.958234 15.956026 15.955753 15.956358 15.955159 15.954703 15.955549 2.390733 2.066328 1.771722 1.494763 1.490171 1.625941 1.605715 1.626686 1.571399 1.546723 1.433154 1.503981 1.359439 1.352891 1.103571 1.290364 1.233686 1.132593 1.212958 1.309806 1.372661 1.545174 1.260270 1.204052 1.229247 1.322160 1.286751 1.389940 1.870623 1.448368 1.130976 1.396015 1.373853 1.363306 1.470853 1.133128 1.229658 1.933665 2.266110 1.678260 1.405374 1.410769 2.096153 1.186554 1.340953 1.155244 1.400028 1.335529 1.145193 1.350996 1.256386 1.153895 1.183936 1.282277 1.285653 1.165674 1.298896 1.195773 1.430882 1.592558 1.314659 1.282536 1.271945 1.500765 1.235921 1.292316 1.291834 1.496648 1.438963 1.274472 1.485879 1.254552 1.362716 1.469641 1.492301 1.579184 1.846784 1.423275 1.757243 1.613799 1.697890 1.834166 2.022379 1.917505 1.885572 1.637130 1.796403 1.650075 1.700824 1.821387 1.964110 2.258054 2.381286 2.102015 1.888596 1.801384 1.982677 2.213053 1.898933 2.067601 2.235636 1.877372 1.998232 2.305501 3.237337 1.687374 2.297118 2.024636 2.303474 2.573455 2.418282 2.050748 2.027712 2.417692 2.657582 2.238886 2.369191 2.398262 2.523104 2.683366 2.548456 2.697884 2.927607 2.941646 3.187177 2.985018 2.895097 2.879054 2.974245 2.860875 2.791726 2.973610 3.075047 2.783404 2.931084 2.900369 2.694911 2.653204 2.792973 2.658539 2.713487 2.611812 2.879439 2.767418 2.932620 2.925055 2.875432 2.989766 2.926822 3.064171 3.452995 5.153077 57.408811 57.407093 57.408865 57.410618 57.406474 57.401317 57.401833 57.396843 57.385771 57.374316 57.395544 57.381744 80.073518 80.074532 105.843539 6.474421341045D+02 PT2524.200S 2017-05-31T03:44:12.000+02:00 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 O N N 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 -0.235507 -0.104573 -0.518436 -0.112435 -0.409947 -0.565531 0.178462 -0.486501 -0.604030 0.542413 -0.401491 -0.391027 -0.245960 -0.240813 -0.242995 0.226140 0.228737 0.265887 0.246458 0.242601 0.242923 0.202049 0.220206 0.248991 0.270476 0.249085 0.232875 0.269586 0.228658 0.231654 0.232044 0.00000 -9.92631 -9.92629 -9.91450 -9.91303 -9.90711 -9.90644 -9.90614 -9.90598 -9.90261 -9.90239 -0.93446 -0.85822 -0.80390 -0.77695 -0.73254 -0.68729 -0.67359 -0.64661 -0.62830 -0.59425 -0.54603 -0.53299 -0.52649 -0.48496 -0.45998 -0.45011 -0.43902 -0.43400 -0.41267 -0.40910 -0.40164 -0.38582 -0.37508 -0.37240 -0.36563 -0.35398 -0.34443 -0.33579 -0.32794 -0.31714 -0.31583 -0.30383 -0.29987 -0.29709 -0.28191 -0.22642 -0.22320 -0.19725 -0.19155 -0.18181 -0.04054 -0.03741 -0.00806 0.05735 0.08132 0.08522 0.09089 0.09521 0.10723 0.11074 0.11976 0.12979 0.13095 0.13403 0.13952 0.14032 0.14504 0.15246 0.15436 0.15751 0.16610 0.18038 0.18220 0.19876 0.20313 0.21573 0.22386 0.22637 0.23596 0.24398 0.25837 0.27081 0.27429 0.28451 0.29154 0.29959 0.30903 0.31726 0.32715 0.34119 0.34419 0.35288 0.35680 0.35890 0.36436 0.37167 0.37779 0.38968 0.39426 0.39834 0.40817 0.41796 0.42897 0.43342 0.43732 0.44426 0.44924 0.46234 0.48022 0.49518 0.49739 0.50717 0.51525 0.52730 0.54001 0.55224 0.58793 0.60447 0.62390 0.62777 0.63672 0.66093 0.66593 0.70463 0.71386 0.72783 0.74564 0.78408 0.81021 0.83287 0.84334 0.86047 0.90707 0.90893 0.93263 0.94123 0.94656 0.96132 0.97103 0.97617 1.00143 1.00830 1.03279 1.04505 1.07078 1.09308 1.11357 1.11771 1.13360 1.15261 1.17596 1.18294 1.23374 1.26697 1.30360 1.32379 1.35546 1.38676 1.41761 1.47915 1.55149 1.72439 22.30652 22.42233 22.51170 22.53395 22.55703 22.60184 22.62771 22.64286 22.66024 22.67481 22.68288 22.77789 31.45809 31.50680 41.58214 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 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30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13251 0.85920 0.97170 0.85507 1.23870 1.03633 1.10582 0.42461 0.24982 0.39618 1.15923 0.83106 0.82490 0.67497 0.98709 0.98350 1.10400 0.15131 0.10867 0.31484 1.15926 0.83128 0.82777 0.75582 1.01886 0.90671 1.16228 0.25657 0.17252 0.49248 1.17435 0.81409 0.72739 0.56445 0.88529 0.86548 0.85905 0.10436 0.04258 0.03848 1.17433 0.81421 0.73289 0.64398 0.88459 0.82468 0.92385 0.11841 0.10368 0.17449 1.17424 0.81416 0.72176 0.67758 0.89143 0.86066 0.93426 0.17013 0.07183 0.23638 1.17458 0.81415 0.79155 0.24366 0.86280 0.84640 0.76593 0.10541 0.06637 0.14716 1.17436 0.81425 0.73117 0.63747 0.93939 0.78774 0.88853 0.25903 0.05923 0.16184 1.17425 0.81418 0.72670 0.71621 0.78711 0.95997 0.91504 0.04837 0.19457 0.20957 1.17442 0.81400 0.75880 0.37809 0.85099 0.81645 0.90954 -0.02921 0.05911 -0.23697 1.17440 0.81406 0.75219 0.55218 0.86211 0.81987 0.92855 0.13756 0.18233 0.21519 1.17439 0.81403 0.75255 0.55961 0.86771 0.82903 0.91525 0.15762 0.21000 0.08865 1.17442 0.81416 0.75596 0.51912 0.86294 0.82444 0.91517 0.14145 0.20324 0.00802 1.17442 0.81414 0.75544 0.52377 0.85524 0.81483 0.93305 0.06718 0.13682 0.15582 1.17442 0.81418 0.75536 0.53305 0.86890 0.82238 0.91028 0.17090 0.17972 0.01306 0.51747 0.25688 0.51543 0.26337 0.50811 0.21839 0.50853 0.24711 0.50890 0.25404 0.51469 0.25836 0.51529 0.27870 0.51377 0.27001 0.50328 0.23464 0.50175 0.21212 0.50238 0.23355 0.51620 0.25414 0.51413 0.23018 0.51617 0.25889 0.51616 0.25764 0.51598 0.25617 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 O N N 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 -0.269935 -0.139571 -0.583557 -0.075529 -0.395100 -0.552442 0.181976 -0.453025 -0.545980 0.504772 -0.438453 -0.368824 -0.218895 -0.230722 -0.242257 0.225641 0.221193 0.273500 0.244352 0.237051 0.226951 0.206014 0.216220 0.262078 0.286127 0.264067 0.229660 0.255696 0.224935 0.226203 0.227852 0.00000 3.94445694e-01 -1.86351020e+00 -5.26733712e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0026 -4.7366 -0.1339 4.8434 -79.0022 -100.1235 -80.6317 -4.9533 -0.1130 -4.6525 7.5836 -13.5376 5.9541 -4.9533 -0.1130 -4.6525 5.1156 -51.0382 11.6444 -15.5458 -33.8596 10.4787 -14.1421 -1.8164 9.5881 -9.5249 -2855.2477 -1184.0012 -600.3875 -52.1401 -114.6593 -236.6330 16.7078 -95.2917 84.1784 -641.1241 -570.8615 -271.2890 21.9296 -12.6819 -30.6995 0 -650.751849 4.302E-9 1.014E-5 5.6382026,-10.0649085,4.4267058,-3.6826527,-0.0840363,-3.4590424 C01 [X(C12H16N2O1)] 0.3944457 -1.8635102 -0.0526734 @ -0.000000202 -0.000009506 -0.000008851 -0.000052894 -0.000008264 0.000000044 -0.000006020 -0.000007807 -0.000013476 -0.000016779 -0.000005583 -0.000009528 0.000020474 -0.000007299 0.000000561 0.000010778 0.000006173 0.000001389 -0.000001735 0.000027199 -0.000001206 0.000013267 0.000021480 0.000009378 0.000039496 -0.000003827 0.000013123 -0.000002910 -0.000011268 -0.000008809 0.000003208 -0.000006545 0.000008038 -0.000013881 0.000004126 0.000005223 0.000003363 -0.000010754 0.000009321 0.000002012 -0.000000630 0.000004315 0.000000029 -0.000007700 -0.000002588 0.000003732 0.000007945 -0.000003021 -0.000003757 0.000003095 -0.000003306 0.000000829 0.000003653 0.000002365 -0.000003192 0.000007965 -0.000003110 -0.000002623 0.000004708 -0.000001875 0.000001005 0.000003718 -0.000005096 0.000003524 0.000003971 -0.000001883 -0.000009700 0.000008495 -0.000010439 -0.000008362 -0.000002088 0.000004715 0.000005838 0.000001464 0.000005214 0.000010542 0.000004464 -0.000000759 -0.000002822 -0.000003560 -0.000000601 0.000002558 -0.000004178 -0.000000702 0.000001262 -0.000005874 0.000002551 0.000000571 -0.000006110 0.000003648 0.000002391 -0.000007465 0.000005366 188.1411999999999 AuxInfo=1/0/N:15,13,14,11,12,6,8,9,5,10,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,15.1/rA:31O1NNCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s6;s3s4;s2;s9;s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s9;s3;s3;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000065926 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:15,13,14,11,12,6,8,9,5,10,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,15.1/rA:31O1NNCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s6;s3s4;s2;s9;s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s9;s3;s3;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9681.inp" -scrdir="/scratch/" chk=000065926-Freq.chk nprocshared=8 mem=31GB #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 000065926 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000304 0.000063 0.098209 0.031076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.477702e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 975.8967661577 182 424 182 55 55 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 31 31 31 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 0 188.1411999999999 AuxInfo=1/0/N:15,13,14,11,12,6,8,9,5,10,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,15.1/rA:31O1NNCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s6;s3s4;s2;s9;s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s9;s3;s3;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359900 0.000000 5.658371 4.086837 0.000000 3.674263 2.383410 2.496987 0.000000 3.618161 1.477450 3.030587 1.557133 0.000000 2.516574 2.358772 3.870401 1.552470 2.450130 0.000000 1.266516 1.389151 4.527104 2.449019 2.404734 1.537743 0.000000 4.382610 3.255042 1.472925 1.551590 2.557438 2.565128 3.318506 0.000000 2.922882 1.468765 5.119358 3.797610 2.591736 3.778723 2.508549 4.489245 0.000000 3.918884 2.500250 5.014828 4.428858 3.264008 4.689141 3.537960 4.638262 1.527112 0.000000 5.279104 3.609175 5.551174 5.345252 4.007171 5.858557 4.817707 5.516365 2.563433 1.415413 0.000000 3.922232 3.090160 4.976372 4.668318 3.902261 4.806506 3.722286 4.483850 2.550492 1.419190 2.442173 0.000000 6.350227 4.799826 6.011547 6.296528 5.096442 6.905150 5.929952 6.160379 3.864803 2.459203 1.414952 2.824615 0.000000 5.270938 4.418396 5.482103 5.728829 5.010791 6.033336 5.075132 5.251647 3.852462 2.457670 2.821689 1.411444 2.445798 0.000000 6.349988 5.130392 5.981328 6.465651 5.525633 6.982882 6.039542 6.045594 4.370809 2.843791 2.449524 2.450941 1.413087 1.416137 0.000000 4.561773 3.282854 2.717821 1.105695 2.201758 2.213981 3.354363 2.173160 4.663298 5.364987 6.149311 5.714715 7.115341 6.739527 7.380390 0.000000 4.195767 2.135347 3.751358 2.227818 1.109902 3.021331 3.040883 3.462237 2.994699 3.879040 4.405738 4.765974 5.597761 5.882521 6.242689 2.403729 0.000000 4.386237 2.149578 2.566966 2.199479 1.104458 3.350344 3.243233 2.574590 2.851896 2.995388 3.472781 3.600422 4.372893 4.471971 4.808092 2.790580 1.796971 0.000000 2.933849 2.983356 4.662566 2.224590 3.011020 1.106275 2.161481 3.474387 4.328979 5.456036 6.573865 5.736397 7.723699 7.019971 7.920605 2.426303 3.211930 4.040100 0.000000 2.786193 3.207242 4.093238 2.236421 3.376954 1.103922 2.178234 2.649818 4.553167 5.290940 6.537136 5.122971 7.460384 6.253111 7.340224 2.846323 4.067135 4.120585 1.779248 0.000000 3.953338 2.992647 2.098356 2.175441 2.739285 2.792666 3.065824 1.107537 4.021584 3.947637 4.923348 3.545247 5.470225 4.267421 5.189329 3.080999 3.809244 2.637217 3.859596 2.782663 0.000000 4.718261 4.074469 2.177878 2.175496 3.506636 2.749245 3.792329 1.116074 5.382582 5.599366 6.562726 5.299142 7.178069 6.039995 6.946648 2.542271 4.335489 3.668698 3.555279 2.424075 1.784765 0.000000 3.730598 2.113770 5.584067 4.244211 2.834391 4.365251 3.249184 5.125484 1.107959 2.171824 2.643673 3.462103 4.055968 4.628583 4.868704 4.922904 2.825634 3.085512 4.720822 5.280063 4.827237 6.070323 0.000000 2.424029 2.063000 5.963862 4.419704 3.446419 4.010421 2.524503 5.137242 1.107448 2.176530 3.291114 2.850320 4.500253 4.184526 4.860740 5.318637 3.833179 3.863355 4.475381 4.668791 4.590505 5.897567 1.793861 0.000000 6.183528 4.673744 1.022317 3.387961 3.780401 4.644417 5.146086 2.122569 5.538882 5.156132 5.600074 4.922117 5.819714 5.167862 5.617223 3.724395 4.577634 3.131267 5.529246 4.746638 2.335546 2.690325 6.073965 6.377744 0.000000 6.344258 4.782190 1.023841 2.863741 3.562232 4.280384 5.166715 2.116633 5.894244 5.914087 6.391136 5.969605 6.884555 6.492317 6.933251 2.672689 4.060440 3.215350 4.896599 4.503758 2.988032 2.496123 6.252223 6.752100 1.701348 0.000000 5.676559 3.848815 5.951451 5.588824 4.104784 6.150978 5.151535 5.987610 2.768683 2.177026 1.097542 3.437348 2.179660 3.919230 3.442502 6.258718 4.220623 3.644251 6.721637 6.961962 5.558368 7.067315 2.384318 3.542251 6.121765 6.681922 0.000000 3.157305 2.933852 4.975393 4.383185 3.921955 4.228911 3.142421 4.190216 2.738777 2.175768 3.433494 1.096850 3.921404 2.181468 3.446755 5.481247 4.866604 3.861785 5.180090 4.377386 3.193741 4.834671 3.809345 2.768148 4.990376 5.957600 4.339716 0.000000 7.367324 5.704755 6.695943 7.130459 5.866164 7.841337 6.906844 7.011188 4.741586 3.449447 2.179639 3.920582 1.095974 3.440578 2.179091 7.865350 6.240118 5.078037 8.619400 8.446547 6.398934 8.056341 4.738154 5.406731 6.473195 7.499274 2.507503 5.017361 0.000000 5.657795 5.131990 5.841096 6.228548 5.739362 6.442859 5.570324 5.550818 4.725651 3.448850 3.917754 2.176179 3.439431 1.096091 2.180732 7.260407 6.694992 5.235453 7.478841 6.480170 4.494061 6.185851 5.595457 4.935964 5.409800 6.857910 5.015294 2.511640 4.347198 0.000000 7.366007 6.194999 6.649336 7.395269 6.521026 7.962804 7.073212 6.832267 5.466693 3.939694 3.443676 3.444186 2.180426 2.183377 1.095905 8.289027 7.247240 5.735954 8.931371 8.257265 5.969333 7.688165 5.944703 5.934519 6.148943 7.580400 4.348631 4.353127 2.512420 2.513999 0.000000 C12H16N2O 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 0 188.1411999999999 AuxInfo=1/0/N:15,13,14,11,12,6,8,9,5,10,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,15.1/rA:31O1NNCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s6;s3s4;s2;s9;s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s9;s3;s3;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8654217 0.3997826 0.3331762 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= 7503 NPrTT= 38038 LenC2= 7020 LenP2D= 23552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.97D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -650.462328651040 -650.412684759331 0.049643891709 -650.634461929502 -0.221777170171 -650.597162183268 0.037299746233 -650.721225728744 -0.124063545476 -650.751214279106 -0.029988550362 -650.751584371883 -0.000370092776 -650.751837831156 -0.000253459274 -650.751846455025 -0.000008623868 -650.751780907780 0.000065547245 -650.751780941188 -0.000000033408 -650.751781257782 -0.000000316594 -650.751781290840 -0.000000033058 -650.751781318717 -0.000000027878 -650.751781319634 -0.000000000917 -650.751781319726 -0.000000000092 -650.751781319737 -0.000000000011 -650.751781319744 -0.000000000006 -650.751781320 18 6.474426276936e+02 -3.466807022026e+03 1.192715846855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854519. IVT= 120836 IEndB= 120836 NGot= 4160749568 MDV= 4021959202 LenX= 4021959202 LenY= 4021925637 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749072 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742797. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.28D-15 1.04D-09 XBig12= 2.22D+02 7.30D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.28D-15 1.04D-09 XBig12= 4.90D+01 1.95D+00. 93 vectors produced by pass 2 Test12= 7.28D-15 1.04D-09 XBig12= 1.47D-01 4.65D-02. 93 vectors produced by pass 3 Test12= 7.28D-15 1.04D-09 XBig12= 4.86D-05 5.68D-04. 53 vectors produced by pass 4 Test12= 7.28D-15 1.04D-09 XBig12= 6.50D-09 9.03D-06. 3 vectors produced by pass 5 Test12= 7.28D-15 1.04D-09 XBig12= 5.50D-13 5.71D-08. 3 vectors produced by pass 6 Test12= 7.28D-15 1.04D-09 XBig12= 2.99D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 431 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.284 22.530 120.731 -6.286 -1.066 130.897 251.922 58.252 207.428 -20.294 -14.637 268.481 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1282.500S 2017-05-31T03:47:06.000+02:00 -18.72097 -14.02256 -13.97827 -9.98504 -9.93251 -9.92631 -9.92629 -9.91449 -9.91303 -9.90709 -9.90642 -9.90612 -9.90597 -9.90259 -9.90239 -0.93445 -0.85821 -0.80390 -0.77694 -0.73254 -0.68729 -0.67358 -0.64661 -0.62829 -0.59424 -0.54602 -0.53298 -0.52648 -0.48495 -0.45997 -0.45012 -0.43902 -0.43399 -0.41267 -0.40909 -0.40164 -0.38582 -0.37508 -0.37239 -0.36563 -0.35398 -0.34443 -0.33579 -0.32794 -0.31714 -0.31582 -0.30383 -0.29987 -0.29708 -0.28191 -0.22641 -0.22319 -0.19724 -0.19154 -0.18181 -0.04054 -0.03739 -0.00806 0.05735 0.08133 0.08524 0.09090 0.09522 0.10724 0.11074 0.11977 0.12980 0.13094 0.13405 0.13953 0.14032 0.14504 0.15247 0.15437 0.15751 0.16611 0.18038 0.18220 0.19877 0.20313 0.21573 0.22387 0.22638 0.23597 0.24402 0.25837 0.27086 0.27430 0.28454 0.29158 0.29964 0.30905 0.31731 0.32716 0.34121 0.34421 0.35287 0.35682 0.35891 0.36436 0.37167 0.37781 0.38972 0.39429 0.39836 0.40818 0.41797 0.42898 0.43345 0.43733 0.44430 0.44928 0.46233 0.48025 0.49522 0.49738 0.50719 0.51527 0.52730 0.54001 0.55225 0.58794 0.60448 0.62392 0.62779 0.63673 0.66095 0.66594 0.70466 0.71387 0.72785 0.74565 0.78409 0.81022 0.83290 0.84337 0.86047 0.90709 0.90893 0.93263 0.94123 0.94657 0.96133 0.97103 0.97618 1.00142 1.00830 1.03280 1.04510 1.07079 1.09312 1.11358 1.11771 1.13362 1.15262 1.17596 1.18293 1.23375 1.26699 1.30361 1.32379 1.35547 1.38675 1.41761 1.47916 1.55149 1.72440 22.30653 22.42234 22.51170 22.53396 22.55705 22.60185 22.62773 22.64286 22.66025 22.67480 22.68289 22.77790 31.45809 31.50682 41.58215 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 O N N 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 -0.269945 -0.139435 -0.583544 -0.075655 -0.394994 -0.552344 0.181913 -0.453029 -0.546032 0.504979 -0.438477 -0.368825 -0.218920 -0.230704 -0.242292 0.225645 0.221153 0.273467 0.244327 0.237039 0.226949 0.206024 0.216210 0.262069 0.286121 0.264064 0.229648 0.255604 0.224948 0.226169 0.227867 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 O N N C C C C C C C C C C C C -0.269945 -0.139435 -0.033359 0.149990 0.099625 -0.070978 0.181913 -0.020055 -0.067752 0.504979 -0.208829 -0.113221 0.006028 -0.004534 -0.014425 0.00000 -1.89879127e-01 1.76913616e+00 -6.82777768e-01 1.59283862e+02 2.25300421e+01 1.20730564e+02 -6.28579547e+00 -1.06576710e+00 1.30896623e+02 -13.7084 -9.2863 -1.8581 0.0003 0.0004 0.0004 13.7939 25.8110 38.9917 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.4389 25.7486 38.5430 81.0772 110.2461 128.4084 196.3227 215.3169 219.1881 256.8201 292.1334 344.5333 347.8934 402.6037 424.6111 467.5037 505.4577 542.8011 582.5712 597.7909 616.0801 647.7718 681.0835 705.4133 750.9398 788.4482 810.2829 829.4525 855.2833 883.0628 905.6179 921.9791 946.4327 977.7487 984.4473 989.8589 996.0610 1024.0400 1030.6981 1035.4998 1075.6413 1088.8402 1099.0592 1123.3467 1154.6024 1171.6606 1179.4716 1186.4508 1207.7948 1214.8231 1235.1300 1265.8812 1270.9728 1290.0645 1306.7620 1326.7785 1334.8452 1356.2037 1371.3427 1383.0250 1403.8382 1442.0175 1450.8968 1456.6836 1476.8401 1483.4361 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