Gaussian 09 GINC-KIMIK2027 CBGUSER 000118057 EM64L-G09RevD.01 25-Aug-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 224.17329999999987 0 1 AuxInfo=1/0/N:15,12,11,18,16,17,6,13,14,7,8,10,9,4,5,2,3,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,13.3,15.3,17.2/rA:40ONN2CC3CCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;;s2s6;s3s6;s4;s1;s10;s11;s9;s9;s12;s13;s14;s16s17;s4;s6;s6;s7;s7;s8;s8;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25723.inp" -scrdir="/scratch/" chk=000118057.chk nprocshared=4 mem=7GB #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 000118057 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 4 4 4 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 4 10 5 7 26 5 8 5 9 19 7 8 20 21 22 23 24 25 13 14 11 27 28 12 29 30 15 31 32 16 33 17 34 35 36 37 18 38 18 39 40 1.4134 1.424 1.3793 1.4448 1.0156 1.2953 1.4724 1.51 1.5015 1.0977 1.5225 1.5273 1.0951 1.0977 1.0954 1.0945 1.0953 1.0963 1.39 1.3898 1.5222 1.0964 1.0946 1.5259 1.0973 1.0972 1.5203 1.0962 1.0961 1.3948 1.0865 1.3949 1.0863 1.0947 1.0946 1.0946 1.3949 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 4 5 5 7 5 1 1 1 5 5 9 2 2 3 7 7 7 8 8 20 2 2 2 6 6 22 3 3 3 6 6 24 4 4 13 1 1 1 11 11 27 10 10 10 12 12 29 11 11 11 15 15 31 9 9 16 9 9 17 12 12 12 35 35 36 13 13 18 14 14 18 16 16 17 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 10 7 26 26 8 5 9 19 9 19 19 3 4 4 8 20 21 20 21 21 6 22 23 22 23 23 6 24 25 24 25 25 13 14 14 11 27 28 27 28 28 12 29 30 29 30 30 15 31 32 31 32 32 16 33 33 17 34 34 35 36 37 36 37 37 18 38 38 18 39 39 17 40 40 111.8292 121.5464 120.8512 117.5843 115.9703 107.1427 110.986 108.1357 110.8756 110.7899 108.8743 126.6759 116.0843 117.2362 109.8595 110.306 109.5756 110.3701 109.2632 107.4234 108.2332 109.3287 110.1917 110.4508 110.6023 108.0296 112.6074 108.323 108.93 108.9999 110.6235 107.1857 119.6364 119.665 120.6986 108.851 109.5327 111.8532 109.9894 107.6079 108.9797 111.6706 109.4176 109.2127 110.2806 110.2396 105.8463 111.4953 109.8916 109.8825 109.0411 109.2139 107.2134 119.6492 120.9717 119.3789 119.6537 121.8411 118.5029 111.0117 110.9878 110.2619 108.3107 108.07 108.0927 119.9998 120.0069 119.9933 120.0025 120.0197 119.9777 119.9962 119.9969 120.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 10 10 10 4 4 4 7 7 26 26 5 5 5 26 26 26 8 8 5 5 5 1 1 9 9 19 19 1 1 5 5 19 19 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 4 4 14 14 4 4 13 13 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 9 9 33 33 9 9 34 34 13 13 38 38 14 14 39 39 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 4 10 10 10 5 5 5 5 7 7 7 7 7 7 5 5 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 9 19 11 27 28 3 4 3 4 6 22 23 6 22 23 2 4 6 24 25 2 3 2 3 2 3 13 14 13 14 13 14 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 16 33 16 33 17 34 17 34 12 29 30 12 29 30 12 29 30 15 31 32 15 31 32 15 31 32 35 36 37 35 36 37 35 36 37 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 40 58.8172 179.9966 -60.6479 179.9952 59.7035 -61.233 -0.0365 -179.3214 -178.4492 2.2659 25.8071 -94.5505 146.864 -155.7303 83.9121 -34.6734 1.778 -178.9443 -29.8818 -150.5057 93.2229 -117.3566 63.2884 121.3943 -57.9607 0.3883 -178.9667 151.0305 -28.9565 -90.0119 90.0011 32.1184 -147.8685 -51.1051 68.5495 -171.9073 -172.9938 -53.3391 66.204 68.9431 -171.4022 -51.859 55.3325 175.5672 -66.8211 177.183 -62.5824 55.0293 -64.9054 55.3293 172.941 -179.9984 0.1546 -0.0116 -179.8586 179.9943 -0.5635 0.0076 179.4497 -179.3527 58.2667 -57.1656 -59.3435 178.2759 62.8436 59.2467 -63.1339 -178.5662 178.233 57.2105 -60.5327 -59.8824 179.0951 61.3519 56.6376 -64.3848 177.8719 -60.3403 60.1777 179.9252 61.1772 -178.3048 -58.5573 178.0369 -61.445 58.3024 0.0076 -179.9428 179.8571 -0.0934 0.0005 179.8634 -179.4602 0.4027 0.0003 -179.9531 179.9508 -0.0026 -0.0044 179.949 -179.8674 0.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 240 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= 11628 NPrTT= 58414 LenC2= 10423 LenP2D= 33245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.41D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00185 0.00342 0.00387 0.00465 0.00489 0.00627 0.01028 0.01311 0.01606 0.01773 0.02027 0.02133 0.02154 0.02157 0.02168 0.02182 0.02224 0.02272 0.02425 0.02467 0.03603 0.03616 0.03720 0.03812 0.04862 0.04903 0.04926 0.05062 0.05370 0.05547 0.05569 0.05636 0.05905 0.06289 0.06450 0.06715 0.07802 0.08153 0.08283 0.08353 0.08534 0.09111 0.10793 0.11276 0.11646 0.12079 0.12225 0.12697 0.13362 0.15254 0.15477 0.15875 0.15998 0.16000 0.16008 0.16010 0.16021 0.16052 0.18729 0.19420 0.19784 0.20040 0.21677 0.21946 0.21991 0.22068 0.22796 0.23498 0.24294 0.24843 0.25294 0.28826 0.29418 0.29654 0.29931 0.30323 0.30521 0.32637 0.32882 0.33716 0.33968 0.33980 0.33999 0.34055 0.34093 0.34116 0.34160 0.34183 0.34221 0.34241 0.34275 0.34283 0.34286 0.34362 0.34561 0.35080 0.35234 0.35262 0.35271 0.35314 0.35392 0.37133 0.39163 0.42340 0.42665 0.44300 0.45299 0.46067 0.46681 0.47527 0.48347 0.49858 0.65963 RFO step: Lambda=-3.99570338D-09. 1 2 0.00030997 0.00000005 0.00000004 0.00000002 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 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.74944 2.79039 2.64161 2.78910 1.92839 2.47980 2.81561 2.93050 2.88338 2.11252 2.92086 2.92568 2.08871 2.09034 2.09696 2.08981 2.08816 2.09927 2.67302 2.67877 2.89353 2.10756 2.09219 2.92255 2.09211 2.09289 2.91775 2.09702 2.09583 2.67385 2.07526 2.66621 2.06915 2.09064 2.09038 2.08938 2.67046 2.07107 2.67680 2.07133 2.07123 1.99699 2.12016 2.06967 2.07398 2.03816 1.98896 1.86625 1.91313 1.91935 1.86780 1.90774 2.19845 1.97739 2.10715 1.91035 1.91895 1.90580 1.93758 1.90487 1.88585 1.90720 1.92614 1.90747 1.91697 1.93087 1.87509 1.97903 1.87804 1.90106 1.92672 1.91607 1.85864 2.11545 2.08151 2.08620 1.86713 1.91166 1.90481 1.93194 1.94372 1.90403 1.96058 1.89330 1.90536 1.91739 1.91987 1.86466 1.96326 1.91102 1.90881 1.90993 1.91137 1.85638 2.10175 2.09075 2.09043 2.09562 2.07127 2.11628 1.93615 1.93526 1.94643 1.87768 1.88293 1.88276 2.09298 2.09392 2.09623 2.09979 2.09197 2.09142 2.08997 2.09615 2.09705 1.09590 -3.06269 -0.99657 2.99546 0.90071 -1.18270 0.08377 -3.03655 3.01262 -0.10770 0.39575 -1.71393 2.51089 -2.53259 1.64092 -0.41745 -0.03941 3.07945 -0.48718 -2.62314 1.65181 -2.82471 0.33691 1.36352 -1.75805 -0.70688 2.45474 2.15350 -0.99522 -1.96181 1.17266 0.08386 -3.06486 -0.85795 1.25730 -2.95882 -2.99067 -0.87541 1.19165 1.22630 -2.94163 -0.87457 0.93908 3.04779 -1.19157 3.06060 -1.11387 0.92995 -1.14575 0.96296 3.00678 3.12519 -0.04029 -0.00926 3.10845 -3.13120 0.01698 0.00339 -3.13162 3.13367 1.01077 -1.01506 -1.06782 3.09246 1.06663 1.05361 -1.06929 -3.09512 3.13836 1.01077 -1.01697 -1.03572 3.11987 1.09213 1.01215 -1.11544 3.14001 -1.04652 1.03878 3.13731 1.08169 -3.11619 -1.01766 3.11026 -1.08762 1.01091 0.00668 3.13727 -3.11103 0.01956 0.00505 -3.13530 3.13989 -0.00047 0.00179 3.13657 -3.12878 0.00600 -0.00765 3.14076 3.13271 -0.00207 0.00001 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 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 0.00000 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 0.00000 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 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0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00012 -0.00012 -0.00013 -0.00010 -0.00011 -0.00011 -0.00011 -0.00012 -0.00012 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 0.00002 -0.00004 -0.00004 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00007 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00002 -0.00001 -0.00002 -0.00008 -0.00003 0.00003 0.00006 0.00000 0.00002 0.00000 0.00004 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00003 -0.00004 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 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-0.00001 0.00000 -0.00001 -0.00007 -0.00008 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 2.74945 2.79032 2.64162 2.78909 1.92839 2.47981 2.81562 2.93047 2.88337 2.11252 2.92085 2.92567 2.08871 2.09034 2.09696 2.08982 2.08816 2.09927 2.67304 2.67877 2.89353 2.10757 2.09221 2.92256 2.09211 2.09289 2.91776 2.09702 2.09584 2.67386 2.07526 2.66623 2.06916 2.09063 2.09039 2.08938 2.67047 2.07107 2.67680 2.07133 2.07123 1.99703 2.12016 2.06969 2.07398 2.03814 1.98888 1.86622 1.91316 1.91942 1.86779 1.90775 2.19845 1.97742 2.10712 1.91034 1.91894 1.90582 1.93759 1.90488 1.88585 1.90719 1.92613 1.90748 1.91697 1.93086 1.87510 1.97901 1.87805 1.90103 1.92675 1.91608 1.85866 2.11546 2.08151 2.08620 1.86716 1.91168 1.90484 1.93193 1.94369 1.90398 1.96058 1.89331 1.90535 1.91738 1.91989 1.86465 1.96327 1.91103 1.90880 1.90993 1.91137 1.85638 2.10175 2.09074 2.09045 2.09563 2.07128 2.11625 1.93615 1.93525 1.94643 1.87768 1.88293 1.88275 2.09298 2.09393 2.09622 2.09979 2.09197 2.09142 2.08997 2.09615 2.09705 1.09590 -3.06269 -0.99654 2.99527 0.90051 -1.18288 0.08389 -3.03653 3.01284 -0.10758 0.39567 -1.71399 2.51081 -2.53277 1.64076 -0.41763 -0.03946 3.07951 -0.48724 -2.62322 1.65172 -2.82477 0.33675 1.36349 -1.75816 -0.70696 2.45457 2.15313 -0.99549 -1.96226 1.17231 0.08346 -3.06516 -0.85797 1.25726 -2.95886 -2.99068 -0.87544 1.19162 1.22630 -2.94165 -0.87459 0.93917 3.04790 -1.19143 3.06067 -1.11379 0.93007 -1.14568 0.96305 3.00691 3.12533 -0.04015 -0.00922 3.10848 -3.13132 0.01692 0.00337 -3.13157 3.13367 1.01077 -1.01505 -1.06778 3.09250 1.06668 1.05357 -1.06933 -3.09515 3.13835 1.01075 -1.01698 -1.03573 3.11986 1.09213 1.01215 -1.11545 3.14001 -1.04660 1.03870 3.13722 1.08162 -3.11626 -1.01774 3.11018 -1.08770 1.01082 0.00665 3.13725 -3.11106 0.01955 0.00505 -3.13531 3.13982 -0.00055 0.00180 3.13659 -3.12879 0.00600 -0.00764 3.14076 3.13272 -0.00206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001996 0.000310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.905468e-09 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 1 2 2 2 3 3 4 4 4 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 4 10 5 7 26 5 8 5 9 19 7 8 20 21 22 23 24 25 13 14 11 27 28 12 29 30 15 31 32 16 33 17 34 35 36 37 18 38 18 39 40 1.4549 1.4766 1.3979 1.4759 1.0205 1.3123 1.49 1.5508 1.5258 1.1179 1.5457 1.5482 1.1053 1.1062 1.1097 1.1059 1.105 1.1109 1.4145 1.4175 1.5312 1.1153 1.1071 1.5465 1.1071 1.1075 1.544 1.1097 1.1091 1.4149 1.0982 1.4109 1.0949 1.1063 1.1062 1.1057 1.4131 1.096 1.4165 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 4 5 5 7 5 1 1 1 5 5 9 2 2 3 7 7 7 8 8 20 2 2 2 6 6 22 3 3 3 6 6 24 4 4 13 1 1 1 11 11 27 10 10 10 12 12 29 11 11 11 15 15 31 9 9 16 9 9 17 12 12 12 35 35 36 13 13 18 14 14 18 16 16 17 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 10 7 26 26 8 5 9 19 9 19 19 3 4 4 8 20 21 20 21 21 6 22 23 22 23 23 6 24 25 24 25 25 13 14 14 11 27 28 27 28 28 12 29 30 29 30 30 15 31 32 31 32 32 16 33 33 17 34 34 35 36 37 36 37 37 18 38 38 18 39 39 17 40 40 114.4191 121.4761 118.5832 118.8304 116.778 113.9588 106.928 109.6142 109.9709 107.0169 109.3052 125.9622 113.2961 120.7306 109.4551 109.9478 109.1946 111.0152 109.1411 108.0513 109.2744 110.3599 109.2898 109.8344 110.6306 107.435 113.39 107.6039 108.9226 110.3932 109.783 106.4924 121.2064 119.2617 119.5306 106.9789 109.53 109.1377 110.692 111.3668 109.0927 112.3329 108.4784 109.1693 109.8581 110.0006 106.8369 112.4863 109.4936 109.3667 109.4311 109.5133 106.3628 120.4216 119.7912 119.7731 120.0702 118.675 121.2538 110.933 110.8821 111.522 107.5832 107.8841 107.8741 119.919 119.9728 120.1051 120.3093 119.861 119.8297 119.7464 120.1005 120.1519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 10 10 10 4 4 4 7 7 26 26 5 5 5 26 26 26 8 8 5 5 5 1 1 9 9 19 19 1 1 5 5 19 19 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 4 4 14 14 4 4 13 13 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 9 9 33 33 9 9 34 34 13 13 38 38 14 14 39 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 4 10 10 10 5 5 5 5 7 7 7 7 7 7 5 5 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 9 19 11 27 28 3 4 3 4 6 22 23 6 22 23 2 4 6 24 25 2 3 2 3 2 3 13 14 13 14 13 14 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 16 33 16 33 17 34 17 34 12 29 30 12 29 30 12 29 30 15 31 32 15 31 32 15 31 32 35 36 37 35 36 37 35 36 37 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 62.7906 -175.4793 -57.099 171.6271 51.607 -67.7636 4.7996 -173.9817 172.6104 -6.1709 22.6749 -98.2007 143.8634 -145.1067 94.0177 -23.9181 -2.2582 176.4395 -27.9135 -150.2949 94.6415 -161.8439 19.3036 78.1237 -100.7288 -40.5013 140.6462 123.3864 -57.0218 -112.4034 67.1884 4.8048 -175.6034 -49.1571 72.038 -169.5281 -171.3526 -50.1574 68.2764 70.262 -168.5429 -50.109 53.8053 174.6254 -68.272 175.3596 -63.8203 53.2823 -65.6467 55.1734 172.276 179.0601 -2.3083 -0.5306 178.101 -179.4045 0.9727 0.1942 -179.4286 179.5459 57.9126 -58.1589 -61.1817 177.185 61.1135 60.3674 -61.2659 -177.3374 179.8149 57.9128 -58.2678 -59.3426 178.7553 62.5746 57.992 -63.9101 179.9092 -59.9614 59.518 179.7547 61.9762 -178.5444 -58.3077 178.2046 -62.316 57.9207 0.3827 179.7523 -178.2491 1.1205 0.2893 -179.6397 179.9023 -0.0268 0.1026 179.7123 -179.2661 0.3435 -0.4382 179.9523 179.4909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:15,12,11,18,16,17,6,13,14,7,8,10,9,4,5,2,3,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,13.3,15.3,17.2/rA:40ONN2CC3CCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;;s2s6;s3s6;s4;s1;s10;s11;s9;s9;s12;s13;s14;s16s17;s4;s6;s6;s7;s7;s8;s8;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.363520 0.000000 2.846033 2.390510 0.000000 1.413432 2.452389 2.397580 0.000000 2.352912 1.379290 1.295317 1.510035 0.000000 4.982610 2.404556 2.495906 4.199722 2.719673 0.000000 4.607969 1.444804 2.915229 3.811857 2.464777 1.522478 0.000000 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9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13227 0.85939 0.93650 0.92742 0.96007 1.20609 1.28943 0.13336 0.38375 0.41057 1.15906 0.83121 0.81625 0.69739 1.19572 0.96858 0.97708 0.48005 0.08905 0.16400 1.15971 0.83031 0.87883 0.73887 0.93814 1.00538 0.99488 0.26442 0.14313 0.05859 1.17428 0.81384 0.73914 0.64638 0.85123 0.84955 0.91795 0.02285 0.07281 0.18024 1.17436 0.81401 0.77075 0.30383 0.79683 0.88950 0.88654 0.22242 -0.03096 0.01608 1.17421 0.81427 0.72523 0.60166 0.91385 0.91010 0.87040 0.17046 0.18116 0.05756 1.17425 0.81427 0.73325 0.59777 0.94258 0.79871 0.92258 0.18508 0.07890 0.14825 1.17426 0.81423 0.73285 0.62372 0.94043 0.80987 0.91349 0.22313 0.10443 0.16608 1.17432 0.81383 0.75766 0.38017 0.90103 0.81529 0.90466 -0.17371 0.11008 -0.16143 1.17432 0.81410 0.74629 0.59264 0.75545 0.93472 0.93439 -0.00961 0.14970 0.15220 1.17424 0.81419 0.72685 0.60139 0.86439 0.90060 0.91945 0.05059 0.15339 0.18874 1.17425 0.81430 0.72593 0.58484 0.86603 0.89949 0.91311 0.06424 0.14736 0.16550 1.17432 0.81402 0.74983 0.53036 0.92531 0.81716 0.90255 0.07279 0.24199 0.22967 1.17435 0.81395 0.75514 0.53919 0.94535 0.79297 0.89423 0.11537 0.17460 0.16119 1.17422 0.81434 0.72696 0.66982 0.90289 0.90321 0.91712 0.18426 0.18724 0.21514 1.17437 0.81411 0.75430 0.50470 0.92777 0.80481 0.89537 0.10567 0.17607 0.08633 1.17438 0.81409 0.75483 0.50891 0.91999 0.80491 0.90146 -0.03502 0.22914 0.16943 1.17438 0.81413 0.75520 0.51571 0.93460 0.80481 0.88640 0.12812 0.19603 0.03924 0.52458 0.27215 0.51664 0.27364 0.51515 0.25266 0.52074 0.26065 0.52048 0.25516 0.52008 0.24684 0.51795 0.27478 0.49998 0.21090 0.52366 0.30876 0.52273 0.27231 0.51526 0.26941 0.51616 0.27712 0.51935 0.28826 0.51938 0.28360 0.52229 0.25081 0.51487 0.21140 0.51527 0.27047 0.51525 0.26955 0.51619 0.26799 0.52165 0.25361 0.52136 0.25157 0.52132 0.25106 -1.6747 3.5248 -2.8075 4.8075 -103.1252 -101.8489 -102.6564 -2.2766 0.4203 -4.7698 -0.5817 0.6946 -0.1129 -2.2766 0.4203 -4.7698 64.5499 42.5629 -11.3704 8.9229 -11.7029 -2.9061 18.3253 3.6811 7.6783 -10.3498 -4746.8889 -2417.1232 -600.5760 -153.7036 -3.2925 -58.6935 -6.5908 8.1758 -23.6722 -1239.7258 -901.1157 -487.9242 -16.0179 36.2442 -30.4305 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 0 224.17329999999987 AuxInfo=1/0/N:15,12,11,18,16,17,6,13,14,7,8,10,9,4,5,2,3,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,13.3,15.3,17.2/rA:40ONN2CC3CCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;;s2s6;s3s6;s4;s1;s10;s11;s9;s9;s12;s13;s14;s16s17;s4;s6;s6;s7;s7;s8;s8;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.730985 0.000000 2.849105 2.414657 0.000000 1.454942 2.464455 2.491307 0.000000 2.520740 1.397881 1.312256 1.550753 0.000000 5.170180 2.464437 2.539373 4.280440 2.777929 0.000000 5.012989 1.475926 2.947309 3.862343 2.507383 1.545651 0.000000 4.333972 2.811890 1.489959 3.845991 2.388257 1.548202 2.525869 0.000000 2.395362 3.136289 3.384109 1.525818 2.519771 4.753116 4.438522 4.614894 0.000000 1.476610 4.191625 3.138781 2.464457 3.055684 5.523688 5.329219 4.459927 3.761629 0.000000 2.417729 5.690771 4.357981 3.757033 4.478771 6.853453 6.806996 5.648038 4.787559 1.531189 0.000000 3.818917 6.610433 5.269817 5.008890 5.503229 7.650022 7.586151 6.348501 6.203319 2.556563 1.546548 0.000000 3.528362 3.722702 4.629172 2.562310 3.564688 5.609216 5.012267 5.745344 1.414501 4.800553 5.810680 7.194023 0.000000 2.928283 3.936218 3.527188 2.540083 3.132014 4.872895 4.986619 4.656173 1.417546 4.355372 5.144143 6.624226 2.446804 0.000000 4.986607 8.076107 6.602066 6.307476 6.905711 9.040287 9.067859 7.682342 7.343258 3.933804 2.569497 1.544007 8.315943 7.619105 0.000000 4.691579 4.842871 5.687995 3.861533 4.740905 6.433713 5.966018 6.710371 2.455558 6.061835 6.940427 8.391818 1.414942 2.829716 9.409867 0.000000 4.250806 5.007350 4.830122 3.840816 4.421207 5.803298 5.944631 5.803505 2.450374 5.708588 6.384648 7.901135 2.821703 1.410900 8.791926 2.447410 0.000000 4.984340 5.392442 5.772426 4.361684 5.090605 6.520012 6.380948 6.736476 2.836047 6.445774 7.190483 8.706418 2.448197 2.452409 9.626117 1.413146 1.416501 0.000000 2.111519 2.571467 3.282445 1.117895 2.160834 4.797435 4.030598 4.502776 2.169245 2.708364 4.043290 5.132778 2.634537 3.455929 6.481300 4.046795 4.618443 4.857507 0.000000 6.216920 3.419117 3.489851 5.364092 3.840595 1.105297 2.185500 2.201353 5.851881 6.457749 7.760913 8.440065 6.667631 5.928235 9.824939 7.446389 6.793365 7.503630 5.832159 0.000000 5.245495 2.791523 2.836474 4.320577 3.002908 1.106161 2.176436 2.177981 4.433231 5.866230 7.138090 8.103534 5.249881 4.323027 9.432042 5.868363 5.057324 5.783563 4.968197 1.789689 0.000000 5.473649 2.132916 3.429981 4.430507 3.094407 2.187305 1.109663 2.867708 5.253219 5.504563 6.983712 7.554660 5.817203 5.909980 9.070898 6.874905 6.953382 7.385119 4.428648 2.462917 3.089249 0.000000 5.792948 2.116534 3.913435 4.508886 3.336410 2.194660 1.105882 3.490089 4.804708 6.252612 7.743479 8.588680 5.120140 5.353978 10.069772 5.899119 6.104626 6.351089 4.596423 2.588776 2.461907 1.785973 0.000000 4.826615 3.815017 2.106391 4.548741 3.234096 2.193226 3.492206 1.105007 5.159144 4.994166 5.978660 6.674658 6.378167 4.903664 7.877867 7.219382 5.955337 7.037297 5.348847 2.573238 2.489974 3.879179 4.342498 0.000000 4.748332 3.239852 2.127805 4.362251 2.938803 2.189796 2.835039 1.110885 5.374388 4.527900 5.697108 6.136930 6.471544 5.578219 7.504184 7.550302 6.798259 7.693879 4.841406 2.500528 3.095083 2.731494 3.873071 1.775407 0.000000 3.968871 1.020459 3.298042 2.557504 2.088149 3.348005 2.161540 3.824724 2.984792 4.548998 6.037138 7.012959 3.176858 4.019094 8.464538 4.293682 4.948073 5.064463 2.345779 4.252922 3.519546 2.748365 2.372164 4.803033 4.244830 0.000000 2.127269 4.178563 3.728143 2.671578 3.336670 5.850794 5.366686 4.957453 4.050468 1.115273 2.189790 2.830358 4.831891 4.934636 4.260756 6.180096 6.254067 6.790579 2.432026 6.765019 6.285280 5.410306 6.234597 5.660976 4.903966 4.366975 0.000000 2.116138 3.915021 2.492421 2.785515 2.770750 4.836562 4.810507 3.620780 4.160450 1.107138 2.192161 2.830655 5.319353 4.622805 4.266270 6.580874 6.025624 6.880727 3.163795 5.677808 5.301163 4.896701 5.827815 4.125358 3.554932 4.493884 1.810349 0.000000 2.621600 5.969197 4.279718 4.034118 4.638383 6.815389 7.004695 5.531381 4.870264 2.155172 1.107098 2.186482 6.030027 4.912939 2.814331 7.033201 6.094288 7.062890 4.579328 7.706190 6.997153 7.281288 7.948436 5.662633 5.691940 6.411624 3.091982 2.519514 0.000000 2.634480 6.146229 5.089529 3.961626 4.994905 7.559834 7.394880 6.473358 4.781306 2.164439 1.107512 2.188622 5.615320 5.204576 2.806075 6.668664 6.317955 6.978352 4.121002 8.528433 7.759620 7.634132 8.249931 6.846067 6.607231 6.328901 2.523404 3.097423 1.778353 0.000000 4.132736 6.618071 5.643840 5.137411 5.677407 7.894849 7.622553 6.704662 6.414409 2.787410 2.183717 1.109693 7.253361 7.048033 2.180679 8.519350 8.337832 9.004456 5.018371 8.678832 8.423053 7.489958 8.590510 7.181859 6.407818 6.918784 2.602518 3.157394 3.100649 2.547521 0.000000 4.127221 6.466514 4.937076 5.199718 5.377047 7.198636 7.259217 5.813968 6.483633 2.787968 2.181610 1.109068 7.581345 6.835807 2.181277 8.808108 8.168209 9.068954 5.408749 7.886967 7.737155 7.147093 8.315223 6.075944 5.476130 7.005885 3.167187 2.606978 2.534033 3.100667 1.776199 0.000000 3.808805 3.735131 5.009250 2.773477 3.800064 5.929027 5.068414 6.101917 2.179536 4.854692 5.932617 7.193047 1.098181 3.442170 8.369269 2.179737 3.919589 3.441735 2.376757 6.957807 5.734117 5.722972 5.147447 6.870174 6.685021 2.989475 4.631303 5.428120 6.341467 5.689980 7.083240 7.620298 0.000000 2.748355 4.074594 2.990866 2.714234 3.017309 4.599812 4.991509 4.106604 2.167465 4.026544 4.709196 6.137366 3.431102 1.094948 7.092206 3.924503 2.189198 3.452220 3.791885 5.615355 4.108642 5.857623 5.523623 4.175402 5.027470 4.410562 4.804044 4.124072 4.299900 4.947061 6.695535 6.232869 4.335564 0.000000 5.139217 8.440782 7.144551 6.474001 7.290638 9.623854 9.552620 8.342959 7.386302 4.256187 2.834809 2.197377 8.226767 7.709904 1.106317 9.259555 8.794983 9.519506 6.568535 10.476635 9.951615 9.611392 10.501211 8.590347 8.245904 8.713083 4.470376 4.826069 3.180113 2.619227 2.544720 3.107189 8.241606 7.301505 0.000000 5.132085 8.320726 6.596155 6.521632 7.056523 9.057570 9.263042 7.640981 7.443934 4.254888 2.830487 2.196630 8.515983 7.512012 1.106182 9.524020 8.629811 9.577228 6.871184 9.826651 9.373700 9.345127 10.275190 7.683813 7.540806 8.781472 4.821790 4.482531 2.623637 3.159044 3.106469 2.547043 8.707412 6.874116 1.785207 0.000000 5.937157 8.792529 7.342291 7.191711 7.683885 9.692349 9.705189 8.308003 8.315785 4.754258 3.535068 2.204308 9.279914 8.638509 1.105651 10.419548 9.844722 10.677963 7.296351 10.407430 10.171114 9.599087 10.732759 8.506633 8.001016 9.206106 4.957039 4.959480 3.828603 3.825476 2.529603 2.528127 9.271542 8.093062 1.788203 1.787982 0.000000 5.610718 5.555035 6.661527 4.740565 5.629315 7.251354 6.640286 7.642338 3.446841 6.919836 7.797932 9.215157 2.180056 3.925652 10.224981 1.095964 3.442273 2.179861 4.729846 8.226969 6.700617 7.508984 6.444753 8.205558 8.447647 4.861955 6.913947 7.488056 7.969513 7.444619 9.255324 9.683073 2.507864 5.020399 10.005250 10.401047 11.220393 0.000000 4.952563 5.810310 5.327579 4.714366 5.149533 6.236306 6.607386 6.186807 3.442851 6.369188 6.908952 8.415423 3.917784 2.175329 9.202453 3.440012 1.096100 2.180031 5.586742 7.153663 5.399821 7.638052 6.776468 6.146207 7.227505 5.865236 7.036311 6.610940 6.457088 6.885697 8.962854 8.635209 5.015597 2.524778 9.236926 8.913770 10.263269 4.347531 0.000000 6.044100 6.390107 6.788329 5.457707 6.147187 7.384187 7.291119 7.681097 3.932091 7.512618 8.192864 9.722140 3.442411 3.445013 10.579322 2.179880 2.183453 1.096046 5.933658 8.315645 6.564928 8.323244 7.164435 7.917390 8.673116 6.036465 7.867549 7.953351 8.018095 7.935877 10.040530 10.103519 4.347849 4.360194 10.432939 10.490086 11.646722 2.512562 2.512267 0.000000 0.4375912 0.2575940 0.1841512 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= 216 217 217 217 217 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 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= 11628 NPrTT= 58414 LenC2= 10347 LenP2D= 32690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.78D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 217 217 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -768.076569032680 -768.133105496351 -0.056536463671 -768.337185749703 -0.204080253351 -767.493649079704 0.843536669998 -768.343849661818 -0.850200582113 -768.444605782439 -0.100756120622 -768.444937867966 -0.000332085527 -768.445154943143 -0.000217075177 -768.445172437043 -0.000017493900 -768.445148253597 0.000024183446 -768.445148039162 0.000000214435 -768.445148621721 -0.000000582559 -768.445148702857 -0.000000081136 -768.445148739707 -0.000000036850 -768.445148743280 -0.000000003573 -768.445148743329 -0.000000000049 -768.445148743325 0.000000000005 -768.445148743 17 7.657295032119e+02 -4.447565966782e+03 1.584098223428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.58887821e-01 1.38678272e+00 -1.10457363e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001012461 -0.031407679 0.015327812 0.000224438 -0.003338271 -0.015103868 -0.001042743 0.001000965 0.016486627 0.010369009 0.006471322 -0.004192658 0.010820732 0.004847419 -0.009017508 0.000767947 0.009320576 0.003933497 -0.001122851 0.007027260 0.000905633 0.005718695 -0.001121817 0.003624386 -0.018935035 -0.000388501 -0.003992016 -0.019039634 -0.007663528 0.006011446 0.004604437 -0.001673392 -0.002386176 0.001523819 -0.001935632 0.001265065 0.005502742 0.003240337 -0.008789603 -0.002200594 -0.007525584 0.016812982 -0.006105277 0.000050037 -0.000010985 0.009746430 0.003175550 -0.006912949 0.001420026 -0.004336038 0.007521448 0.012789785 -0.004352513 0.003056554 0.000630515 0.004920972 -0.013923280 -0.001549331 0.006687298 0.001523468 0.005257382 -0.000694889 -0.001295840 -0.009111645 0.005810348 0.001769336 0.001697751 0.004418717 -0.005742205 0.001899031 -0.000543283 0.006744702 -0.008473765 0.002121368 0.003229889 0.000627374 -0.005643440 -0.002098177 -0.002685929 0.002214979 -0.012875769 0.000732026 0.011497612 0.001729718 0.001361193 0.001685203 0.006192362 0.000692112 -0.006167347 -0.003072534 -0.000329620 0.001673732 -0.008283845 -0.000781889 0.008189408 0.001591323 -0.002402768 0.003241783 -0.006361411 -0.006999112 0.002031017 -0.001721518 0.000595951 -0.006928527 -0.001622407 0.000097430 -0.001220228 0.007110318 -0.007979535 0.000127413 -0.000354626 0.005390838 0.000913897 -0.004236918 0.000764156 -0.003325016 0.005739160 0.006538374 -0.002401529 0.001418566 0.031407679 0.006911186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.462478498870 -768.462489369580 -0.000010870710 -768.462489171370 0.000000198210 -768.462489435291 -0.000000263920 -768.462489455782 -0.000000020491 -768.462489458215 -0.000000002432 -768.462489458397 -0.000000000183 -768.462489458393 0.000000000004 -768.462489458 8 7.644721331799e+02 -4.387615314958e+03 1.554954869977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.747680 -14.014182 -13.959525 -9.957487 -9.954507 -9.938948 -9.918846 -9.912541 -9.909972 -9.904113 -9.903358 -9.902287 -9.900346 -9.899723 -9.894812 -9.883867 -9.875366 -9.873632 -0.921788 -0.875107 -0.787627 -0.772807 -0.722054 -0.705211 -0.686517 -0.669105 -0.641303 -0.612159 -0.605898 -0.565315 -0.545935 -0.537467 -0.519311 -0.505534 -0.495202 -0.466347 -0.450719 -0.435192 -0.422970 -0.411600 -0.409641 -0.405477 -0.386800 -0.379423 -0.376664 -0.371877 -0.367099 -0.362645 -0.357246 -0.342033 -0.332884 -0.323929 -0.316875 -0.307504 -0.302941 -0.300949 -0.293022 -0.283918 -0.280282 -0.270328 -0.265280 -0.250585 -0.222210 -0.216711 -0.195524 -0.180871 -0.179406 -0.038790 -0.033436 0.002931 0.052790 0.068848 0.093230 0.096540 0.097771 0.102836 0.103807 0.106919 0.114075 0.131922 0.134717 0.136803 0.139961 0.145310 0.149059 0.153080 0.156545 0.159423 0.164216 0.170346 0.173971 0.177942 0.183069 0.187293 0.193704 0.201670 0.202227 0.205400 0.214388 0.216154 0.220554 0.225497 0.237075 0.242148 0.249578 0.258505 0.261240 0.266533 0.276817 0.279188 0.283735 0.284579 0.293726 0.297482 0.303413 0.311642 0.314655 0.322807 0.329349 0.334680 0.336296 0.345575 0.348743 0.354534 0.364438 0.367474 0.376370 0.380644 0.392401 0.395143 0.406722 0.408474 0.413699 0.418684 0.428328 0.429559 0.438493 0.443909 0.450794 0.461864 0.474988 0.476266 0.489088 0.493822 0.509813 0.516272 0.533067 0.541376 0.564594 0.585471 0.590761 0.606811 0.629997 0.648347 0.660859 0.680334 0.700225 0.711834 0.728400 0.753051 0.769844 0.797231 0.846895 0.860391 0.868723 0.881549 0.901479 0.913393 0.919778 0.936455 0.944020 0.949491 0.963978 0.973517 0.992403 1.005695 1.008348 1.015513 1.037955 1.048444 1.058747 1.071613 1.080674 1.090140 1.098060 1.109001 1.116131 1.128523 1.131249 1.154784 1.159106 1.179972 1.192495 1.206584 1.230092 1.250816 1.277050 1.290953 1.330783 1.345932 1.382984 1.430040 1.492767 1.514351 1.591125 1.856919 22.325693 22.490518 22.508112 22.531856 22.563463 22.570815 22.592564 22.594656 22.633325 22.648538 22.652160 22.672501 22.686108 22.696299 22.787362 31.510053 31.604737 41.593904 29.116949 22.046183 22.046697 15.956303 15.957581 15.959348 15.958711 15.958405 15.954047 15.954814 15.955954 15.956312 15.955877 15.957589 15.954342 15.959213 15.957324 15.957799 2.403261 1.850684 1.982270 1.502514 1.477072 1.421677 1.580467 1.605599 1.544340 1.575864 1.595336 1.557699 1.457672 1.516754 1.457663 1.256881 1.417168 1.138072 1.213784 1.369794 1.124865 1.377613 1.053235 1.375777 1.333296 1.273536 1.096261 1.162799 1.161410 1.138125 1.273415 1.328069 1.202634 1.185591 1.057232 1.372853 1.279529 1.234977 1.338611 1.347136 1.296595 1.199863 1.322536 2.012268 1.149048 1.235141 2.149494 1.893808 1.772328 1.519970 1.373117 1.780269 1.323953 1.805646 1.351378 1.254328 1.168536 1.205063 1.184089 1.250787 1.190744 1.210336 1.373686 1.235029 1.171691 1.263488 1.273224 1.157902 1.214733 1.358122 1.328384 1.302816 1.305892 1.354086 1.425793 0.856289 1.446973 1.260163 1.559340 1.445203 1.238648 1.321166 1.385166 1.199355 1.342547 1.500712 1.427028 1.674661 1.572631 1.296130 1.406061 1.284821 1.478821 1.273813 1.393192 1.369109 1.707194 1.365836 1.255658 1.938063 2.086365 1.382287 1.862657 1.394104 1.459205 1.552735 1.693654 1.616418 1.706582 1.869024 1.620418 1.452579 1.653146 1.912225 1.913351 2.134446 2.139116 2.019309 1.953764 1.903745 2.238578 2.442847 2.382391 2.060834 2.157272 2.235714 2.321938 2.183074 2.075163 2.180294 2.442730 1.934363 2.297934 2.031424 3.262607 2.035677 2.080368 2.281967 2.215774 2.070259 2.448194 2.453380 2.320086 2.422869 2.611178 2.866384 3.062184 2.771724 2.831638 2.912969 2.891487 2.830455 2.911270 2.945783 3.077262 2.856363 2.805842 2.818820 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0.30271 0.57936 -0.63060 -3.09967 1.23394 -1.64108 -0.77581 0.00385 0.06674 0.51497 0.74837 0.35239 -0.34208 0.20749 -0.29421 0.16129 0.03406 0.15408 0.53572 -0.46976 0.44483 0.31279 0.51477 -0.34858 0.19662 -0.10158 0.14838 -0.04021 -0.42398 -0.73341 -0.23781 0.02555 -0.11494 0.55414 0.08066 0.23286 0.35972 0.54957 1.29184 0.83945 -1.61438 -0.38713 0.15079 -0.74965 0.55660 -0.67265 2.31521 -1.22239 1.12610 1.83420 -0.33315 0.28187 0.45590 0.14773 -1.38244 1.58548 0.18576 0.16569 -0.09313 0.06605 0.02059 0.06147 -0.00065 -0.06851 0.00925 -0.02375 0.02650 -0.02532 -0.00155 -0.04189 -0.03452 0.05542 -0.03606 -0.00216 0.01305 0.00585 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13240 0.85930 0.94404 0.93569 0.95185 1.17258 1.28263 0.17079 0.38792 0.42330 1.15910 0.83122 0.81484 0.71808 1.13515 0.95171 1.03228 0.39251 0.09010 0.26869 1.15976 0.83033 0.87841 0.75501 0.96265 0.98937 0.96574 0.28186 0.12039 0.12054 1.17439 0.81389 0.73170 0.69405 0.83282 0.83008 0.90707 0.03213 0.07853 0.15691 1.17445 0.81412 0.77111 0.32857 0.80221 0.87782 0.85297 0.16793 -0.03027 0.07768 1.17426 0.81429 0.72389 0.61674 0.90040 0.91555 0.85281 0.14301 0.19794 0.07130 1.17432 0.81430 0.73198 0.61390 0.94947 0.78330 0.89626 0.21715 0.08043 0.11019 1.17432 0.81426 0.73137 0.64211 0.89707 0.80685 0.93167 0.13951 0.11715 0.23269 1.17439 0.81386 0.75574 0.39975 0.87749 0.78398 0.92254 -0.11524 0.15845 -0.26610 1.17442 0.81414 0.74549 0.61897 0.70749 0.93863 0.93573 0.01458 0.13701 0.15509 1.17428 0.81422 0.72650 0.61272 0.85950 0.88353 0.92171 0.06210 0.12977 0.19696 1.17430 0.81432 0.72419 0.60469 0.85616 0.88465 0.90919 0.07922 0.13052 0.16894 1.17439 0.81404 0.75044 0.55865 0.90275 0.78347 0.92656 0.10867 0.25013 0.20676 1.17439 0.81399 0.75456 0.55848 0.91097 0.76705 0.93137 0.10641 0.20037 0.15375 1.17426 0.81437 0.72543 0.68312 0.90221 0.88480 0.91170 0.19958 0.17163 0.22278 1.17441 0.81415 0.75470 0.51966 0.90153 0.77688 0.92586 0.09387 0.22036 0.04763 1.17442 0.81413 0.75532 0.52343 0.89618 0.77334 0.93390 0.00928 0.21813 0.12442 1.17443 0.81417 0.75543 0.53401 0.91340 0.77716 0.90991 0.14630 0.23595 -0.01842 0.51379 0.29843 0.51228 0.28280 0.51199 0.26000 0.51473 0.26899 0.51561 0.26545 0.51575 0.25362 0.51195 0.28285 0.49795 0.20331 0.51557 0.32562 0.51075 0.26172 0.51120 0.27919 0.51214 0.28848 0.51406 0.29879 0.51383 0.29013 0.51672 0.25815 0.51092 0.21336 0.51090 0.27855 0.51077 0.27632 0.51150 0.27580 0.51647 0.25975 0.51605 0.26009 0.51613 0.25772 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.260490 -0.393680 -0.064042 -0.251567 0.163411 -0.410196 -0.371299 -0.486989 0.495122 -0.241540 -0.381302 -0.346194 -0.475863 -0.371349 -0.689887 -0.229041 -0.222560 -0.242337 0.187784 0.204918 0.228004 0.216279 0.218945 0.230627 0.205198 0.298743 0.158812 0.227532 0.209605 0.199376 0.187148 0.196036 0.225133 0.275722 0.210555 0.212907 0.212695 0.223778 0.223856 0.226151 0.00000 4.84487290e-01 1.26692876e+00 -8.79748070e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2314 3.2202 -2.2361 4.1093 -102.1907 -101.8080 -101.9462 -0.0202 0.0829 -1.6230 -0.2090 0.1736 0.0354 -0.0202 0.0829 -1.6230 83.3471 41.0008 0.9030 27.3788 -24.5491 -1.6285 37.5347 -7.1746 5.3864 -6.3663 -4774.2137 -2811.7460 -629.7639 -453.6997 116.6240 -310.8305 -71.5421 105.4605 -87.2766 -1296.2073 -891.5467 -586.1488 -29.7226 35.0891 -119.4655 0 -768.4624895 6.955E-9 4.684E-6 -0.1554012,0.1290729,0.0263284,-0.0150166,0.0616006,-1.206662 C01 [X(C15H22N2O1)] 0.4844873 1.2669288 -0.8797481 @ -0.000018944 0.000008976 0.000009495 -0.000001964 0.000002753 0.000005048 -0.000008759 -0.000001450 -0.000001183 0.000017157 -0.000001114 -0.000010450 0.000005052 -0.000005636 -0.000000854 0.000001414 -0.000006052 -0.000003586 0.000000686 -0.000004042 -0.000003513 0.000002603 0.000000427 0.000001138 -0.000010058 0.000001461 0.000005213 0.000021223 -0.000014935 0.000001125 -0.000001664 0.000005941 -0.000002180 -0.000001506 0.000002604 -0.000001230 0.000001132 -0.000002477 -0.000004120 -0.000005232 0.000007540 -0.000004364 -0.000001281 0.000000672 -0.000004397 0.000001182 -0.000004468 -0.000000714 -0.000000233 -0.000004976 0.000006818 0.000001841 -0.000002365 0.000004374 -0.000000202 0.000003322 0.000000511 0.000002300 0.000002500 -0.000000292 0.000001104 0.000000358 0.000001380 0.000002142 -0.000002261 -0.000000857 0.000004114 0.000000495 0.000001761 -0.000000954 0.000000735 -0.000000319 -0.000001024 -0.000001121 -0.000004284 -0.000000626 0.000002040 -0.000003795 0.000000124 0.000003264 -0.000001897 -0.000005474 0.000004927 0.000002451 -0.000000970 0.000000448 0.000000009 0.000000725 0.000002174 -0.000000281 -0.000000034 0.000000435 -0.000002044 -0.000000234 0.000002692 -0.000002090 0.000001444 0.000000252 0.000002337 -0.000000092 -0.000003198 0.000003561 -0.000002765 0.000001665 -0.000001237 -0.000001468 0.000001832 -0.000000374 -0.000002232 0.000001879 -0.000001205 0.000001807 -0.000003073 0.000003082 -0.000000439 -0.000000003 0.000003019 0.000000106 -0.000002223 0.000003944 224.17329999999987 AuxInfo=1/0/N:15,12,11,18,16,17,6,13,14,7,8,10,9,4,5,2,3,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,13.3,15.3,17.2/rA:40ONN2CC3CCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;;s2s6;s3s6;s4;s1;s10;s11;s9;s9;s12;s13;s14;s16s17;s4;s6;s6;s7;s7;s8;s8;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000118057 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:15,12,11,18,16,17,6,13,14,7,8,10,9,4,5,2,3,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,13.3,15.3,17.2/rA:40ONN2CC3CCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;;s2s6;s3s6;s4;s1;s10;s11;s9;s9;s12;s13;s14;s16s17;s4;s6;s6;s7;s7;s8;s8;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9078.inp" -scrdir="/scratch/" chk=000118057-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000118057 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000275 0.000041 0.074931 0.027330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.809473e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1299.7258380252 224 520 224 67 67 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 0 224.17329999999987 AuxInfo=1/0/N:15,12,11,18,16,17,6,13,14,7,8,10,9,4,5,2,3,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,13.3,15.3,17.2/rA:40ONN2CC3CCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;;s2s6;s3s6;s4;s1;s10;s11;s9;s9;s12;s13;s14;s16s17;s4;s6;s6;s7;s7;s8;s8;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.730985 0.000000 2.849105 2.414657 0.000000 1.454942 2.464454 2.491307 0.000000 2.520740 1.397882 1.312256 1.550753 0.000000 5.170180 2.464438 2.539373 4.280440 2.777930 0.000000 5.012989 1.475926 2.947309 3.862342 2.507383 1.545651 0.000000 4.333971 2.811889 1.489958 3.845991 2.388257 1.548202 2.525869 0.000000 2.395361 3.136289 3.384109 1.525818 2.519772 4.753116 4.438522 4.614894 0.000000 1.476610 4.191626 3.138781 2.464457 3.055684 5.523689 5.329220 4.459927 3.761629 0.000000 2.417729 5.690771 4.357980 3.757032 4.478770 6.853453 6.806995 5.648037 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1.117895 2.160834 4.797435 4.030598 4.502775 2.169245 2.708364 4.043289 5.132778 2.634537 3.455929 6.481299 4.046795 4.618443 4.857507 0.000000 6.216920 3.419118 3.489851 5.364092 3.840596 1.105298 2.185501 2.201353 5.851882 6.457749 7.760913 8.440065 6.667631 5.928235 9.824939 7.446390 6.793365 7.503630 5.832160 0.000000 5.245495 2.791523 2.836474 4.320578 3.002909 1.106160 2.176436 2.177981 4.433232 5.866231 7.138090 8.103535 5.249880 4.323027 9.432042 5.868364 5.057324 5.783563 4.968198 1.789689 0.000000 5.473648 2.132916 3.429981 4.430506 3.094407 2.187305 1.109663 2.867708 5.253219 5.504563 6.983711 7.554660 5.817202 5.909979 9.070897 6.874905 6.953382 7.385118 4.428648 2.462918 3.089249 0.000000 5.792949 2.116535 3.913435 4.508886 3.336411 2.194660 1.105882 3.490089 4.804709 6.252612 7.743479 8.588681 5.120140 5.353978 10.069773 5.899120 6.104626 6.351089 4.596424 2.588777 2.461907 1.785973 0.000000 4.826615 3.815017 2.106391 4.548741 3.234096 2.193226 3.492206 1.105006 5.159144 4.994166 5.978660 6.674659 6.378166 4.903664 7.877867 7.219382 5.955337 7.037297 5.348847 2.573237 2.489974 3.879179 4.342498 0.000000 4.748333 3.239853 2.127805 4.362251 2.938803 2.189796 2.835040 1.110885 5.374388 4.527901 5.697108 6.136930 6.471544 5.578219 7.504184 7.550302 6.798258 7.693879 4.841406 2.500527 3.095083 2.731495 3.873071 1.775406 0.000000 3.968871 1.020459 3.298042 2.557504 2.088149 3.348004 2.161539 3.824724 2.984793 4.548998 6.037138 7.012960 3.176858 4.019094 8.464538 4.293682 4.948073 5.064463 2.345780 4.252922 3.519546 2.748365 2.372164 4.803033 4.244830 0.000000 2.127269 4.178563 3.728143 2.671577 3.336669 5.850794 5.366686 4.957452 4.050468 1.115273 2.189790 2.830359 4.831891 4.934636 4.260756 6.180095 6.254066 6.790579 2.432025 6.765019 6.285280 5.410306 6.234597 5.660976 4.903966 4.366975 0.000000 2.116138 3.915021 2.492422 2.785515 2.770750 4.836562 4.810507 3.620780 4.160450 1.107138 2.192161 2.830655 5.319353 4.622805 4.266269 6.580875 6.025624 6.880727 3.163795 5.677809 5.301164 4.896701 5.827816 4.125358 3.554932 4.493884 1.810348 0.000000 2.621601 5.969197 4.279718 4.034118 4.638382 6.815389 7.004695 5.531380 4.870264 2.155171 1.107098 2.186482 6.030026 4.912938 2.814331 7.033201 6.094287 7.062890 4.579328 7.706190 6.997153 7.281288 7.948436 5.662633 5.691940 6.411624 3.091982 2.519514 0.000000 2.634481 6.146229 5.089529 3.961626 4.994905 7.559834 7.394879 6.473357 4.781305 2.164438 1.107512 2.188622 5.615319 5.204576 2.806075 6.668664 6.317955 6.978353 4.121001 8.528433 7.759620 7.634132 8.249931 6.846066 6.607231 6.328901 2.523404 3.097423 1.778353 0.000000 4.132737 6.618072 5.643840 5.137411 5.677407 7.894849 7.622553 6.704662 6.414409 2.787410 2.183718 1.109693 7.253361 7.048033 2.180679 8.519350 8.337833 9.004457 5.018370 8.678833 8.423054 7.489958 8.590511 7.181859 6.407818 6.918784 2.602518 3.157394 3.100650 2.547522 0.000000 4.127221 6.466514 4.937076 5.199718 5.377046 7.198636 7.259217 5.813968 6.483633 2.787968 2.181610 1.109068 7.581344 6.835806 2.181276 8.808107 8.168209 9.068954 5.408748 7.886967 7.737156 7.147093 8.315223 6.075944 5.476130 7.005886 3.167187 2.606978 2.534033 3.100667 1.776199 0.000000 3.808805 3.735131 5.009250 2.773477 3.800064 5.929026 5.068414 6.101916 2.179535 4.854692 5.932617 7.193048 1.098181 3.442170 8.369269 2.179736 3.919588 3.441735 2.376758 6.957807 5.734117 5.722972 5.147447 6.870174 6.685021 2.989475 4.631304 5.428120 6.341467 5.689981 7.083241 7.620299 0.000000 2.748355 4.074594 2.990865 2.714234 3.017309 4.599812 4.991508 4.106603 2.167465 4.026544 4.709195 6.137366 3.431102 1.094947 7.092205 3.924503 2.189198 3.452220 3.791885 5.615355 4.108642 5.857622 5.523623 4.175402 5.027469 4.410561 4.804043 4.124072 4.299900 4.947060 6.695535 6.232868 4.335563 0.000000 5.139218 8.440783 7.144551 6.474001 7.290638 9.623854 9.552620 8.342959 7.386301 4.256187 2.834810 2.197377 8.226766 7.709903 1.106317 9.259555 8.794982 9.519506 6.568534 10.476635 9.951615 9.611391 10.501211 8.590347 8.245904 8.713083 4.470377 4.826069 3.180113 2.619227 2.544720 3.107189 8.241606 7.301505 0.000000 5.132085 8.320727 6.596155 6.521631 7.056523 9.057570 9.263042 7.640981 7.443933 4.254887 2.830487 2.196630 8.515983 7.512012 1.106182 9.524019 8.629810 9.577228 6.871184 9.826651 9.373700 9.345126 10.275190 7.683813 7.540806 8.781472 4.821790 4.482531 2.623637 3.159044 3.106469 2.547043 8.707413 6.874116 1.785207 0.000000 5.937158 8.792530 7.342292 7.191711 7.683885 9.692350 9.705190 8.308003 8.315785 4.754258 3.535069 2.204308 9.279914 8.638509 1.105652 10.419548 9.844722 10.677963 7.296351 10.407430 10.171114 9.599087 10.732760 8.506634 8.001016 9.206107 4.957039 4.959480 3.828604 3.825477 2.529603 2.528127 9.271543 8.093062 1.788204 1.787982 0.000000 5.610718 5.555034 6.661527 4.740565 5.629315 7.251353 6.640285 7.642337 3.446841 6.919836 7.797931 9.215157 2.180056 3.925652 10.224981 1.095963 3.442274 2.179862 4.729846 8.226969 6.700617 7.508983 6.444753 8.205558 8.447647 4.861955 6.913946 7.488056 7.969512 7.444619 9.255324 9.683073 2.507863 5.020399 10.005250 10.401046 11.220393 0.000000 4.952563 5.810310 5.327579 4.714367 5.149533 6.236306 6.607386 6.186806 3.442852 6.369188 6.908952 8.415425 3.917784 2.175330 9.202454 3.440012 1.096100 2.180031 5.586743 7.153663 5.399821 7.638052 6.776468 6.146207 7.227505 5.865236 7.036311 6.610941 6.457089 6.885698 8.962855 8.635210 5.015597 2.524779 9.236926 8.913770 10.263270 4.347531 0.000000 6.044100 6.390107 6.788329 5.457707 6.147188 7.384188 7.291119 7.681097 3.932091 7.512618 8.192864 9.722141 3.442412 3.445013 10.579322 2.179880 2.183453 1.096046 5.933658 8.315646 6.564928 8.323244 7.164436 7.917390 8.673116 6.036466 7.867549 7.953351 8.018095 7.935877 10.040531 10.103519 4.347849 4.360195 10.432939 10.490086 11.646722 2.512563 2.512267 0.000000 C15H22N2O 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 0 224.17329999999987 AuxInfo=1/0/N:15,12,11,18,16,17,6,13,14,7,8,10,9,4,5,2,3,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,13.3,15.3,17.2/rA:40ONN2CC3CCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;;s2s6;s3s6;s4;s1;s10;s11;s9;s9;s12;s13;s14;s16s17;s4;s6;s6;s7;s7;s8;s8;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4375912 0.2575940 0.1841512 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= 11628 NPrTT= 58414 LenC2= 10347 LenP2D= 32690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.78D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -768.127343269253 -768.176447236666 -0.049103967413 -768.365859866630 -0.189412629964 -767.527680891092 0.838178975538 -768.360605670068 -0.832924778976 -768.461853544174 -0.101247874106 -768.462216738095 -0.000363193921 -768.462397726798 -0.000180988703 -768.462426519417 -0.000028792620 -768.462451478069 -0.000024958652 -768.462451451873 0.000000026196 -768.462451730574 -0.000000278701 -768.462451814299 -0.000000083725 -768.462451841131 -0.000000026832 -768.462451844053 -0.000000002922 -768.462451844126 -0.000000000073 -768.462451844152 -0.000000000026 -768.462451844 17 7.644722056333e+02 -4.387615365155e+03 1.554954869652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 402653184 MDV= 84948363 LenX= 84948363 LenY= 84897746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239491. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 2.71D+02 5.85D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 7.13D+01 1.67D+00. 120 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 2.12D-01 4.41D-02. 120 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 4.18D-05 6.65D-04. 64 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 5.49D-09 7.15D-06. 3 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 4.76D-13 1.13D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 3.47D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 549 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.897 -23.369 172.725 -6.312 2.161 160.845 290.739 -59.172 264.164 -26.312 8.842 333.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2866.400S 2017-08-25T21:00:35.000+02:00 -18.74769 -14.01417 -13.95952 -9.95747 -9.95451 -9.93894 -9.91885 -9.91254 -9.90998 -9.90412 -9.90336 -9.90229 -9.90035 -9.89972 -9.89482 -9.88386 -9.87536 -9.87363 -0.92179 -0.87510 -0.78762 -0.77281 -0.72205 -0.70521 -0.68652 -0.66911 -0.64130 -0.61216 -0.60590 -0.56532 -0.54594 -0.53747 -0.51931 -0.50553 -0.49520 -0.46635 -0.45072 -0.43519 -0.42297 -0.41160 -0.40964 -0.40548 -0.38680 -0.37942 -0.37667 -0.37188 -0.36710 -0.36264 -0.35725 -0.34203 -0.33288 -0.32393 -0.31688 -0.30751 -0.30294 -0.30095 -0.29302 -0.28392 -0.28028 -0.27033 -0.26528 -0.25059 -0.22221 -0.21671 -0.19553 -0.18087 -0.17940 -0.03879 -0.03344 0.00292 0.05279 0.06884 0.09323 0.09653 0.09777 0.10284 0.10380 0.10692 0.11407 0.13192 0.13472 0.13680 0.13996 0.14531 0.14906 0.15307 0.15655 0.15943 0.16422 0.17035 0.17397 0.17794 0.18307 0.18729 0.19369 0.20166 0.20222 0.20539 0.21439 0.21615 0.22054 0.22550 0.23706 0.24213 0.24957 0.25850 0.26123 0.26653 0.27681 0.27915 0.28369 0.28457 0.29373 0.29746 0.30340 0.31163 0.31464 0.32279 0.32935 0.33469 0.33629 0.34556 0.34874 0.35453 0.36446 0.36748 0.37639 0.38062 0.39241 0.39518 0.40669 0.40845 0.41368 0.41869 0.42832 0.42955 0.43846 0.44391 0.45076 0.46186 0.47498 0.47623 0.48909 0.49382 0.50981 0.51625 0.53305 0.54140 0.56459 0.58552 0.59077 0.60681 0.63001 0.64839 0.66088 0.68037 0.70021 0.71185 0.72839 0.75304 0.76986 0.79724 0.84690 0.86040 0.86872 0.88152 0.90146 0.91339 0.91974 0.93649 0.94403 0.94949 0.96397 0.97352 0.99240 1.00569 1.00834 1.01550 1.03798 1.04846 1.05877 1.07162 1.08066 1.09014 1.09805 1.10900 1.11612 1.12852 1.13123 1.15478 1.15910 1.17996 1.19249 1.20659 1.23010 1.25082 1.27705 1.29094 1.33076 1.34593 1.38296 1.43004 1.49277 1.51436 1.59115 1.85689 22.32569 22.49052 22.50811 22.53186 22.56346 22.57081 22.59256 22.59466 22.63332 22.64854 22.65216 22.67250 22.68611 22.69629 22.78736 31.51007 31.60474 41.59389 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.260420 -0.393644 -0.064003 -0.251764 0.163525 -0.410469 -0.371235 -0.486961 0.495040 -0.241666 -0.381215 -0.346167 -0.475826 -0.371202 -0.689922 -0.229082 -0.222597 -0.242238 0.187793 0.204963 0.228065 0.216261 0.218946 0.230621 0.205209 0.298730 0.158821 0.227563 0.209592 0.199357 0.187142 0.196029 0.225139 0.275686 0.210557 0.212912 0.212702 0.223792 0.223873 0.226094 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 O N N C C C C C C C C C C C C C C C -0.260420 -0.094915 -0.064003 -0.063971 0.163525 0.022559 0.063971 -0.051131 0.495040 0.144718 0.027734 0.037005 -0.250687 -0.095516 -0.053751 -0.005291 0.001276 -0.016144 0.00000 8.93517082e-01 9.51427009e-01 -9.54124897e-01 1.92896546e+02 -2.33694578e+01 1.72725118e+02 -6.31153267e+00 2.16083604e+00 1.60844809e+02 -20.1078 -8.7274 -4.2793 -0.0006 -0.0004 0.0003 0.5114 23.6572 35.1558 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 -19.5176 23.4664 35.0598 45.1633 48.0560 52.0325 97.8843 117.3322 132.0679 143.8278 188.8518 212.5896 226.7915 235.1834 249.7950 281.0464 311.1970 341.9886 403.3540 405.2738 417.6202 456.9572 498.5400 508.4825 562.5571 599.3222 613.7868 668.1189 704.1720 723.7340 740.9386 778.4599 808.1218 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