Gaussian 09 GINC-KIMIK2132 CBGUSER 000074352 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,16,15,13,10,14,12,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s10;s2s13;s12;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1394.inp" -scrdir="/scratch/" chk=000074352.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 000074352 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 16 16 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 15.9949146 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 15 15 16 12 37 14 38 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 13 31 32 33 15 14 34 16 16 35 36 1.3627 0.9695 1.3612 0.9727 1.5317 1.5302 1.0969 1.0972 1.5317 1.0975 1.0975 1.5303 1.0966 1.0966 1.5307 1.0972 1.0978 1.5287 1.0967 1.097 1.5079 1.0988 1.0962 1.5204 1.0962 1.0964 1.3873 1.3877 1.0947 1.0945 1.0946 1.3948 1.3949 1.087 1.3949 1.395 1.0867 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 12 9 9 9 31 31 32 1 1 10 10 10 14 2 2 13 12 12 16 14 14 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 37 38 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 13 13 31 32 33 32 33 33 10 15 15 14 34 34 13 16 16 16 35 35 15 36 36 110.925 108.9212 113.5017 109.1045 108.6202 109.5013 109.1564 106.7319 115.8364 108.7253 108.4127 108.3353 108.8072 106.3179 111.2078 109.5994 109.3895 109.4612 109.9134 107.1815 113.4025 108.9491 108.5142 109.9307 109.5673 106.2162 111.3345 109.674 109.4785 109.6135 109.512 107.1333 111.5553 109.0022 111.2799 108.7103 111.6968 104.2822 111.4982 109.8461 109.8756 109.2342 109.0664 107.2179 120.2056 118.736 121.0584 110.994 110.2621 111.0078 108.0884 108.3056 108.0769 121.2904 119.2319 119.4776 119.467 120.4817 120.0511 120.0145 119.9822 120.0033 120.0052 120.37 119.6248 119.9885 120.3458 119.6657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 38 38 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 7 7 7 29 29 29 30 30 30 8 8 13 13 8 8 12 12 1 1 10 10 10 10 34 34 2 2 13 13 12 12 35 35 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 10 15 13 16 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 13 12 13 12 13 31 32 33 31 32 33 31 32 33 1 15 1 15 14 34 14 34 16 35 16 35 2 16 2 16 15 36 15 36 14 36 14 36 18.4706 -161.6037 0.0559 179.9745 176.4604 54.2398 -60.9439 -61.1373 176.6421 61.4584 54.8522 -67.3685 177.4478 -176.342 -55.1761 62.0653 61.4756 -177.3585 -60.1171 -55.0336 66.1323 -176.6263 177.6419 -59.5849 55.6513 -59.9308 62.8423 178.0785 55.2549 178.028 -66.7358 -178.6645 59.845 -57.4333 60.0888 -61.4018 -178.6801 -57.3778 -178.8683 63.8533 -176.239 -56.1848 58.2799 61.5317 -178.4141 -63.9494 -54.8369 65.2173 179.682 178.5894 -60.1736 57.5438 -59.8849 61.3522 179.0696 57.3778 178.6148 -63.6678 -90.0302 89.9941 149.7439 -30.2318 35.2196 -144.7561 60.1841 179.9304 -60.329 -61.4085 58.3377 178.0784 -178.2994 -58.5532 61.1875 -0.0362 -179.9617 179.939 0.0134 179.965 -0.1899 -0.0104 179.8346 -179.9283 0.0601 -0.0013 179.9872 179.9138 -0.0047 0.0681 -179.8504 -179.9019 0.0588 0.0167 179.9774 -0.0137 -179.9746 179.9978 0.0368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 228 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 8096 LenP2D= 25847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.43D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00336 0.00349 0.00352 0.00366 0.00382 0.00397 0.00495 0.00569 0.01629 0.02125 0.02156 0.02159 0.02166 0.02179 0.02192 0.02202 0.02241 0.02679 0.03444 0.03457 0.03466 0.03467 0.03477 0.03553 0.04260 0.04783 0.04806 0.04814 0.04819 0.04839 0.04876 0.05452 0.05543 0.05619 0.08400 0.08434 0.08448 0.08465 0.08467 0.08529 0.09527 0.12179 0.12268 0.12281 0.12293 0.12298 0.12311 0.13005 0.15508 0.15990 0.16000 0.16000 0.16000 0.16003 0.16039 0.17087 0.21238 0.21638 0.21901 0.21906 0.21910 0.21996 0.22338 0.22647 0.23354 0.23776 0.24912 0.25163 0.25401 0.29269 0.29277 0.29393 0.29490 0.29662 0.29883 0.30643 0.31990 0.33843 0.33919 0.33947 0.33956 0.33982 0.33993 0.34026 0.34038 0.34055 0.34062 0.34082 0.34100 0.34140 0.34224 0.34279 0.34299 0.34882 0.35177 0.35206 0.35686 0.42579 0.43071 0.45583 0.46656 0.47860 0.48883 0.50383 0.52741 0.52911 0.53590 RFO step: Lambda=-4.85565684D-08. 1 2 0.00122377 0.00000057 0.00000026 0.00000010 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.67259 1.86860 2.66779 1.86881 2.92041 2.92044 2.09754 2.09780 2.91824 2.09951 2.09805 2.92067 2.09835 2.09808 2.94164 2.09608 2.09335 2.92120 2.09800 2.09813 2.87531 2.09051 2.10359 2.91817 2.09632 2.09623 2.68772 2.67821 2.09084 2.08930 2.09097 2.66922 2.67085 2.07700 2.67064 2.65912 2.06724 2.06650 1.93057 1.93109 1.97784 1.90711 1.90705 1.90751 1.90666 1.85355 1.97343 1.90508 1.90736 1.91247 1.90847 1.85316 1.97668 1.90755 1.90840 1.90575 1.90715 1.85432 1.96997 1.91225 1.91391 1.92337 1.89402 1.84613 1.97818 1.90759 1.90834 1.90581 1.90601 1.85379 1.97634 1.89320 1.90225 1.91118 1.93769 1.83754 1.97133 1.90514 1.90558 1.91131 1.91239 1.85441 2.11164 2.11337 2.05784 1.93618 1.94696 1.93701 1.88150 1.87798 1.88144 2.13961 2.02992 2.11365 2.11307 2.07318 2.09694 2.14517 2.03906 2.09895 2.09947 2.07241 2.11130 2.08336 2.08222 2.11759 -0.04949 3.09363 0.00432 -3.13392 3.13505 1.00158 -1.01814 -1.01654 3.13317 1.11345 1.00461 -1.12886 3.13460 -3.13279 -1.00394 1.01913 1.01903 -3.13530 -1.11223 -1.00213 1.12672 -3.13339 3.13642 -0.99643 1.02256 -1.01743 1.13290 -3.13129 1.00705 -3.12580 -1.10680 3.13943 1.00944 -1.01298 1.00957 -1.12041 3.14035 -1.01180 3.14141 1.11899 3.09927 -1.05867 0.93335 0.95511 3.08037 -1.21081 -1.05881 1.06645 3.05846 -3.13628 -1.00567 1.01460 -1.00532 1.12529 -3.13762 1.01482 -3.13775 -1.11748 -1.32918 1.78436 2.83885 -0.33079 0.81727 -2.35237 1.04487 -3.14041 -1.04199 -1.08227 1.01564 3.11405 -3.10984 -1.01193 1.08649 -0.02846 3.11153 3.14031 -0.00288 -3.10890 0.03256 0.00549 -3.13624 3.13853 -0.00498 -0.00157 3.13812 3.14136 -0.00369 -0.00010 3.13803 3.13747 -0.00104 -0.00087 -3.13938 0.00346 -3.14129 -3.13618 0.00226 0.00009 0.00000 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 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 0.00001 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 -0.00001 -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 0.00020 0.00005 0.00011 0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00004 0.00002 0.00003 0.00011 0.00003 -0.00001 -0.00003 0.00003 0.00002 -0.00013 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00004 -0.00010 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00009 -0.00011 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00012 0.00005 0.00001 0.00003 0.00001 0.00003 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00007 0.00004 0.00004 -0.00001 -0.00009 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00007 -0.00009 0.00000 -0.00004 0.00004 0.00005 0.00006 -0.00001 0.00001 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0.00011 0.00003 0.00009 0.00005 -0.00001 -0.00005 -0.00011 0.00007 -0.00002 0.00005 -0.00003 0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00005 -0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00007 0.00002 -0.00002 -0.00002 -0.00017 0.00007 -0.00002 -0.00001 -0.00002 0.00006 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00008 -0.00003 -0.00003 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00008 -0.00012 -0.00004 0.00007 0.00003 -0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00011 0.00000 -0.00011 0.00012 0.00011 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00008 -0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00003 -0.00001 -0.00003 -0.00006 -0.00001 0.00007 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00004 0.00000 0.00004 -0.00014 -0.00027 -0.00043 -0.00021 0.00026 0.00022 0.00026 0.00026 0.00022 0.00026 0.00024 0.00020 0.00024 0.00003 0.00002 0.00003 0.00004 0.00002 0.00004 0.00002 0.00001 0.00002 0.00017 0.00003 0.00015 0.00019 0.00004 0.00017 0.00017 0.00003 0.00015 0.00005 0.00007 0.00006 0.00007 0.00010 0.00009 0.00006 0.00008 0.00008 -0.00005 0.00004 -0.00003 0.00003 0.00012 0.00005 0.00004 0.00013 0.00006 0.00021 0.00023 0.00023 0.00018 0.00019 0.00019 0.00019 0.00020 0.00020 -0.00030 -0.00038 -0.00032 -0.00040 -0.00044 -0.00052 -0.00004 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00005 -0.00006 -0.00007 -0.00009 0.00005 -0.00001 0.00013 -0.00004 0.00009 -0.00012 0.00001 0.00013 0.00004 0.00000 -0.00008 0.00021 -0.00002 0.00008 -0.00015 -0.00007 -0.00020 0.00015 0.00002 -0.00014 0.00000 -0.00005 0.00008 0.00028 0.00003 0.00016 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00006 0.00000 0.00000 0.00006 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00013 0.00001 -0.00007 -0.00002 0.00000 0.00000 -0.00013 0.00008 -0.00001 -0.00002 -0.00001 0.00002 -0.00009 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00011 -0.00009 0.00005 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00006 0.00004 0.00007 -0.00021 -0.00005 0.00009 0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00006 -0.00020 0.00000 -0.00015 0.00017 0.00016 0.00004 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00005 0.00020 -0.00007 -0.00013 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00012 0.00014 0.00002 -0.00007 0.00005 -0.00003 -0.00006 0.00009 -0.00001 -0.00010 0.00011 -0.00011 -0.00002 0.00013 0.00067 0.00059 -0.00062 -0.00042 0.00041 0.00038 0.00035 0.00041 0.00038 0.00035 0.00037 0.00035 0.00031 0.00009 0.00012 0.00006 0.00011 0.00014 0.00007 0.00010 0.00014 0.00007 -0.00011 -0.00030 -0.00014 -0.00009 -0.00029 -0.00012 -0.00005 -0.00024 -0.00008 0.00038 0.00037 0.00043 0.00036 0.00036 0.00041 0.00042 0.00041 0.00046 0.00041 0.00049 0.00046 0.00047 0.00055 0.00052 0.00051 0.00059 0.00055 0.00022 0.00028 0.00021 0.00023 0.00029 0.00023 0.00016 0.00022 0.00016 -0.00097 -0.00125 -0.00095 -0.00123 -0.00119 -0.00147 -0.00015 -0.00014 -0.00012 -0.00019 -0.00018 -0.00016 -0.00015 -0.00014 -0.00012 -0.00010 -0.00002 0.00018 0.00026 0.00011 0.00038 -0.00016 0.00011 -0.00006 -0.00004 -0.00013 -0.00012 0.00015 -0.00005 -0.00014 -0.00033 -0.00001 -0.00008 0.00018 0.00010 -0.00009 -0.00001 -0.00010 -0.00003 2.67286 1.86863 2.66795 1.86882 2.92045 2.92042 2.09753 2.09779 2.91822 2.09948 2.09803 2.92062 2.09835 2.09809 2.94170 2.09607 2.09335 2.92118 2.09800 2.09814 2.87518 2.09052 2.10352 2.91815 2.09631 2.09623 2.68758 2.67829 2.09083 2.08928 2.09097 2.66923 2.67076 2.07699 2.67066 2.65909 2.06723 2.06649 1.93046 1.93100 1.97788 1.90708 1.90703 1.90751 1.90668 1.85355 1.97339 1.90509 1.90734 1.91250 1.90845 1.85319 1.97671 1.90754 1.90841 1.90576 1.90715 1.85426 1.97003 1.91229 1.91398 1.92316 1.89397 1.84622 1.97821 1.90759 1.90837 1.90580 1.90602 1.85373 1.97614 1.89320 1.90210 1.91135 1.93785 1.83758 1.97134 1.90515 1.90557 1.91135 1.91239 1.85436 2.11184 2.11330 2.05771 1.93618 1.94699 1.93700 1.88149 1.87796 1.88145 2.13959 2.02980 2.11380 2.11309 2.07311 2.09698 2.14514 2.03900 2.09904 2.09946 2.07231 2.11141 2.08326 2.08220 2.11772 -0.04882 3.09422 0.00371 -3.13435 3.13546 1.00196 -1.01779 -1.01613 3.13355 1.11380 1.00498 -1.12852 3.13491 -3.13270 -1.00382 1.01919 1.01914 -3.13517 -1.11216 -1.00203 1.12686 -3.13332 3.13631 -0.99673 1.02243 -1.01753 1.13262 -3.13141 1.00700 -3.12604 -1.10688 3.13981 1.00982 -1.01255 1.00993 -1.12006 3.14076 -1.01138 -3.14137 1.11945 3.09968 -1.05817 0.93380 0.95558 3.08092 -1.21029 -1.05830 1.06703 3.05901 -3.13606 -1.00540 1.01481 -1.00508 1.12558 -3.13739 1.01498 -3.13754 -1.11733 -1.33015 1.78311 2.83790 -0.33202 0.81608 -2.35385 1.04471 -3.14055 -1.04212 -1.08247 1.01546 3.11389 -3.10999 -1.01207 1.08637 -0.02856 3.11152 3.14049 -0.00262 -3.10879 0.03295 0.00532 -3.13612 3.13847 -0.00502 -0.00170 3.13800 3.14151 -0.00374 -0.00023 3.13770 3.13746 -0.00112 -0.00069 -3.13927 0.00337 -3.14130 -3.13629 0.00223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000011 0.005578 0.001224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.833144e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 15 15 16 12 37 14 38 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 13 31 32 33 15 14 34 16 16 35 36 1.4143 0.9888 1.4117 0.9889 1.5454 1.5454 1.11 1.1101 1.5443 1.111 1.1102 1.5456 1.1104 1.1103 1.5567 1.1092 1.1078 1.5458 1.1102 1.1103 1.5216 1.1062 1.1132 1.5442 1.1093 1.1093 1.4223 1.4172 1.1064 1.1056 1.1065 1.4125 1.4134 1.0991 1.4132 1.4071 1.0939 1.0935 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 14 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 12 9 9 9 31 31 32 1 1 10 10 10 14 2 2 13 12 12 16 14 14 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 37 38 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 13 13 31 32 33 32 33 33 10 15 15 14 34 34 13 16 16 16 35 35 15 36 36 110.6137 110.6434 113.3217 109.2694 109.2659 109.2926 109.2435 106.2006 113.0694 109.1529 109.2836 109.5764 109.347 106.1782 113.2552 109.2947 109.3434 109.1916 109.2714 106.2445 112.8709 109.5639 109.6588 110.2009 108.5194 105.7756 113.3413 109.2966 109.3397 109.1951 109.2064 106.2141 113.2362 108.4724 108.9907 109.5025 111.0214 105.2831 112.9487 109.1565 109.1818 109.5101 109.5719 106.2498 120.9883 121.0872 117.9058 110.9347 111.5528 110.9827 107.8018 107.6005 107.7988 122.5905 116.306 121.1035 121.0701 118.7843 120.1456 122.9095 116.8294 120.2609 120.291 118.7401 120.9688 119.3679 119.3027 121.3291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 38 38 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 7 7 7 29 29 29 30 30 30 8 8 13 13 8 8 12 12 1 1 10 10 10 10 34 34 2 2 13 13 12 12 35 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 12 12 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 10 15 13 16 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 13 12 13 12 13 31 32 33 31 32 33 31 32 33 1 15 1 15 14 34 14 34 16 35 16 35 2 16 2 16 15 36 15 36 14 36 14 -2.8356 177.2518 0.2476 -179.5605 179.6254 57.3865 -58.3353 -58.2436 179.5175 63.7957 57.56 -64.679 179.5993 -179.4958 -57.5215 58.392 58.3861 -179.6396 -63.7261 -57.4179 64.5564 -179.5301 179.7034 -57.0912 58.5886 -58.2947 64.9107 -179.4096 57.6996 -179.095 -63.4152 179.8758 57.8369 -58.0392 57.844 -64.1949 179.929 -57.9717 -180.0106 64.1132 177.5749 -60.6571 53.4768 54.7239 176.4919 -69.3742 -60.6652 61.1029 175.2367 -179.6958 -57.6209 58.132 -57.6004 64.4746 -179.7725 58.145 -179.7801 -64.0271 -76.1566 102.2363 162.6543 -18.9528 46.8261 -134.781 59.8665 -179.9322 -59.7018 -62.0097 58.1916 178.422 -178.1805 -57.9791 62.2513 -1.6308 178.2778 179.9266 -0.1648 -178.1267 1.8658 0.3143 -179.6932 179.8244 -0.2852 -0.0897 179.8008 179.9867 -0.2116 -0.0057 179.7961 179.7636 -0.0595 -0.0499 -179.873 0.1981 -179.9825 -179.6899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 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11.833281 12.343814 13.505423 12.680712 5.008309 0.000000 4.585527 2.603676 8.686458 7.742001 10.163328 6.228692 11.200225 5.471541 12.648080 3.950375 13.731999 3.444560 3.436169 2.169297 2.185426 1.093546 8.608393 8.564310 8.063025 8.096970 10.402639 10.443968 6.063652 6.107343 11.102525 11.143877 5.937220 5.976239 12.836349 12.874977 13.692898 14.738324 13.728374 4.342159 2.538650 0.000000 0.988821 6.105088 4.743739 3.734333 5.925355 2.824656 7.089753 2.472610 8.339232 2.543695 9.550203 1.990637 3.944416 4.701767 3.241183 4.429380 5.314269 4.449318 3.444251 4.498908 5.740973 6.441031 2.313350 3.696086 6.891406 7.486701 3.535203 2.078585 8.204949 8.714206 9.438830 10.439176 9.887134 4.672642 3.554735 5.391721 0.000000 6.098686 0.988929 8.136633 7.109879 9.458052 5.836262 10.574980 4.999879 11.907645 3.950682 13.064914 4.691530 2.541728 1.988811 4.419006 3.245368 7.814848 8.461367 7.704475 6.976482 9.906080 9.365874 6.284436 5.366542 10.824421 10.335054 4.771694 5.830681 12.260920 11.834857 13.306927 14.001059 12.912378 2.379440 5.386395 3.574348 6.435085 0.000000 1.3677646 0.1244035 0.1189089 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= 194 194 194 194 194 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 8038 LenP2D= 25581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.10D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 192 193 193 193 193 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.787925145849 -695.925389492863 -0.137464347014 -696.183614020816 -0.258224527953 -696.185960635125 -0.002346614309 -696.192044221351 -0.006083586226 -696.192457369337 -0.000413147986 -696.192480277548 -0.000022908210 -696.192483352587 -0.000003075039 -696.192318007616 0.000165344971 -696.192318289969 -0.000000282353 -696.192318218868 0.000000071100 -696.192318355251 -0.000000136383 -696.192318358946 -0.000000003695 -696.192318359064 -0.000000000118 -696.192318359075 -0.000000000012 -696.192318359098 -0.000000000023 -696.192318359 16 6.936638664558e+02 -3.675325115634e+03 1.258322089598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078295. IVT= 146330 IEndB= 146330 NGot= 4160749568 MDV= 3941978734 LenX= 3941978734 LenY= 3941936677 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34652305e+00 -5.48862369e-01 4.71669848e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 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 -0.001854782 0.036249594 -0.006434174 -0.027066459 -0.022376986 -0.008491879 -0.007275197 0.002609612 0.001639238 0.000153287 0.001573510 0.003538592 -0.005229614 -0.001502652 -0.007791133 0.010329536 -0.000996755 -0.002575229 0.000797477 0.001019838 0.010976884 -0.002170631 -0.006424733 0.003896531 -0.000101197 -0.001248905 -0.005432674 0.023302394 -0.005484311 0.019466842 0.006727078 0.000376809 0.001002004 -0.014397195 -0.012053310 -0.007474076 -0.003451555 -0.002049165 -0.002170383 0.009984126 0.012353778 0.001227408 -0.008729147 0.006051422 -0.004606408 -0.011939881 0.002674870 -0.005869726 -0.000217126 -0.007204246 -0.003997436 0.000421763 0.004371747 -0.007377223 0.002116861 0.007356981 0.004798880 -0.000332698 -0.004819706 0.007280124 0.000740191 0.006984851 0.004015000 0.001505951 -0.004699443 0.006424821 -0.000576316 0.004655866 -0.007667464 -0.003420710 -0.005215844 -0.003102585 -0.000622916 0.004809119 -0.006159105 -0.000522118 -0.006737544 -0.004058577 0.001840315 -0.004291395 0.003130679 0.002690313 0.008541360 0.002835743 -0.000420164 0.006693465 0.004495622 -0.000906784 -0.004197173 0.006746144 0.000474428 0.004186003 -0.006034382 0.008229046 0.000009581 0.000886294 0.000080022 -0.006330000 -0.003734735 0.004645714 -0.005302210 0.004266718 -0.000672586 0.005076560 -0.001664044 -0.004531208 -0.002725885 -0.001613430 0.015939756 0.001875339 0.004091415 0.004460024 -0.013810043 0.005535723 0.036249594 0.007787101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -696.207052885099 -696.207104085312 -0.000051200213 -696.207103126458 0.000000958854 -696.207063667199 0.000039459258 -696.207063835072 -0.000000167872 -696.207063849160 -0.000000014089 -696.207063894710 -0.000000045550 -696.207063897980 -0.000000003270 -696.207063898090 -0.000000000110 -696.207063898110 -0.000000000020 -696.207063898132 -0.000000000022 -696.207063898 11 6.925407625603e+02 -3.641936025766e+03 1.242380432227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078295. IVT= 146330 IEndB= 146330 NGot= 4160749568 MDV= 3941978734 LenX= 3941978734 LenY= 3941936677 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -18.786178 -18.785298 -9.960134 -9.956951 -9.917625 -9.912571 -9.907664 -9.901714 -9.901146 -9.900817 -9.896182 -9.891495 -9.889029 -9.888652 -9.886918 -9.879652 -0.962587 -0.961464 -0.776138 -0.737943 -0.719897 -0.695612 -0.669761 -0.662825 -0.630097 -0.588269 -0.560122 -0.549364 -0.533594 -0.518616 -0.511553 -0.486664 -0.477862 -0.445181 -0.428728 -0.409489 -0.399235 -0.385805 -0.382707 -0.379571 -0.370160 -0.360057 -0.357835 -0.348293 -0.344173 -0.337612 -0.327392 -0.322107 -0.316241 -0.314342 -0.300842 -0.295372 -0.291368 -0.288753 -0.280860 -0.280816 -0.274069 -0.265537 -0.252724 -0.221232 -0.174336 -0.036838 -0.013158 0.023664 0.036512 0.078717 0.084522 0.087676 0.094277 0.102616 0.109305 0.115858 0.119916 0.129089 0.137895 0.144674 0.148168 0.152523 0.158528 0.160393 0.163091 0.170614 0.172026 0.176902 0.179030 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22.650352 22.659808 22.670814 22.679933 22.687584 22.698168 22.782657 41.512247 41.543509 29.117119 29.116918 15.957125 15.956006 15.954995 15.957038 15.954154 15.954410 15.957980 15.955062 15.958082 15.958105 15.958164 15.958956 15.958275 15.957723 2.570359 2.579576 1.582159 1.346425 1.371614 1.434846 1.646278 1.670994 1.471307 1.463604 1.637261 1.615047 1.403629 1.232236 1.221570 1.357641 1.921727 1.151955 0.931765 0.953449 1.274778 1.159340 1.058283 1.059274 1.176601 1.350807 1.376559 1.242374 1.204364 1.629880 1.660438 1.549484 1.264906 1.239825 1.907288 1.362288 1.260583 1.570956 1.120723 1.106754 1.015484 1.544979 1.876162 1.196156 1.868543 1.418246 1.776249 1.421937 1.440839 0.989600 1.353929 1.135779 1.074401 1.375241 1.542803 1.125196 1.131459 1.344682 1.338052 1.075713 1.191618 1.297162 1.121540 1.470666 1.403945 1.440393 1.450591 1.051085 1.382908 1.207318 1.101302 1.223682 1.451983 1.245736 1.262528 1.430427 1.099104 1.654580 1.608357 1.396429 1.409519 1.437713 1.627402 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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 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|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 1.13230 0.85945 0.94726 0.90153 1.08024 1.12393 1.24997 0.28935 0.37818 0.46173 1.13231 0.85944 0.94815 0.90101 1.18559 1.01560 1.25123 0.43337 0.25236 0.46314 1.17431 0.81421 0.72340 0.62074 0.85844 0.91527 0.87808 0.05006 0.20838 0.14002 1.17431 0.81422 0.72334 0.61923 0.85895 0.91238 0.88089 0.04259 0.19456 0.14039 1.17431 0.81422 0.72395 0.61787 0.85893 0.91330 0.87898 0.04903 0.19887 0.14298 1.17432 0.81420 0.72401 0.62171 0.84920 0.92118 0.87797 0.03837 0.25094 0.12641 1.17432 0.81424 0.72488 0.61213 0.85867 0.91342 0.87743 0.03986 0.19830 0.13957 1.17426 0.81417 0.71736 0.70423 0.86241 0.92177 0.88846 0.06929 0.30402 0.16224 1.17431 0.81428 0.72448 0.60726 0.85339 0.91549 0.87986 0.05489 0.19593 0.13683 1.17434 0.81398 0.74734 0.37676 0.88059 0.88779 0.82895 -0.06414 -0.19171 0.07843 1.17426 0.81436 0.72495 0.68442 0.89024 0.91556 0.89299 0.18013 0.23170 0.18699 1.17441 0.81392 0.76435 0.37774 0.87914 0.78851 0.87175 0.04137 0.07152 0.16060 1.17431 0.81407 0.74074 0.56166 0.88573 0.90509 0.84855 0.15717 0.24217 0.26536 1.17444 0.81405 0.77131 0.31177 0.86232 0.80487 0.86596 0.02101 -0.02188 0.10625 1.17435 0.81409 0.74961 0.54015 0.87823 0.92120 0.82759 0.08344 0.12407 0.21608 1.17434 0.81413 0.74854 0.55202 0.91452 0.88465 0.82874 0.16829 0.05822 0.20648 0.51356 0.29020 0.51350 0.29219 0.51368 0.29802 0.51370 0.28969 0.51359 0.29702 0.51365 0.29603 0.51447 0.26976 0.51324 0.26457 0.51346 0.29774 0.51349 0.29765 0.51396 0.25351 0.51216 0.28470 0.51416 0.29094 0.51419 0.29090 0.51091 0.27884 0.51135 0.27288 0.51091 0.27913 0.51409 0.26087 0.51135 0.23985 0.51130 0.23625 0.48530 0.15943 0.48632 0.16420 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 O O 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 -0.423929 -0.442205 -0.382908 -0.360854 -0.372442 -0.398297 -0.352817 -0.618207 -0.356715 0.467676 -0.695595 0.056687 -0.594841 0.289907 -0.328808 -0.349930 0.196242 0.194314 0.188308 0.196611 0.189390 0.190319 0.215777 0.222191 0.188793 0.188853 0.232524 0.203142 0.194910 0.194908 0.210246 0.215767 0.209955 0.225038 0.248797 0.252446 0.355269 0.349479 0.00000 1.17979505e+00 -5.78060364e-01 7.47432857e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9987 -1.4693 1.8998 3.8419 -113.0111 -95.1999 -99.8805 4.0297 -2.2636 -3.0825 -10.3139 7.4973 2.8167 4.0297 -2.2636 -3.0825 -12.1484 -30.6911 4.0786 -29.8419 10.5090 3.1823 -30.0234 0.1378 18.1520 18.8703 -11516.4924 -707.4072 -416.0911 -206.6487 129.0135 73.4952 21.9098 31.6262 34.3345 -1919.6457 -1897.4487 -184.0750 -96.7404 -47.2119 -18.3790 0 -696.2070639 3.247E-9 2.672E-5 -7.6681577,5.574033,2.0941248,2.9959811,-1.6829244,-2.2917812 C01 [X(C14H22O2)] 1.179795 -0.5780604 0.7474329 @ 0.000035070 0.000089322 -0.000008410 -0.000042408 -0.000044128 0.000012552 0.000016326 -0.000002129 -0.000001647 -0.000013438 0.000006729 0.000008262 0.000004351 -0.000003489 -0.000017946 0.000026196 -0.000006816 -0.000018013 -0.000007135 0.000003666 0.000012224 -0.000060256 -0.000000030 0.000023125 0.000000578 0.000003411 -0.000012256 0.000053745 0.000102723 -0.000017843 -0.000001064 0.000004048 0.000000456 -0.000039745 -0.000163167 0.000051980 -0.000042913 -0.000047104 -0.000018507 0.000079470 0.000052849 0.000003802 -0.000017979 -0.000001756 -0.000004847 -0.000016578 0.000016248 -0.000006279 -0.000002276 0.000006911 -0.000001045 -0.000002324 0.000002057 0.000003779 -0.000000010 -0.000008949 -0.000004245 0.000002238 0.000000577 -0.000006483 -0.000001290 -0.000003375 -0.000000091 0.000002226 0.000002947 -0.000002180 -0.000008133 0.000002019 0.000015229 -0.000007280 -0.000001727 0.000002660 0.000000812 0.000000521 -0.000001074 -0.000000594 0.000006050 -0.000006778 0.000010401 -0.000002505 0.000006030 0.000013612 -0.000018900 -0.000013211 -0.000000695 -0.000003895 0.000001251 0.000001013 0.000002219 -0.000006638 -0.000000590 0.000002129 -0.000001930 -0.000003690 0.000003809 -0.000009278 0.000000495 0.000008682 -0.000004680 0.000001488 0.000005458 0.000003483 0.000008624 0.000002929 0.000012226 0.000002001 -0.000007945 0.000008340 0.000001439 -0.000008076 0.000007653 0.000008315 -0.000001312 -0.000009673 200.14859999999993 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,16,15,13,10,14,12,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s10;s2s13;s12;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000074352 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,16,15,13,10,14,12,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s10;s2s13;s12;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2448.inp" -scrdir="/scratch/" chk=000074352-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 000074352 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 16 16 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 15.9949146 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 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 (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| 0.000389 0.000098 0.067054 0.028026 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.386414e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1010.8077672336 204 472 204 61 61 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 38 38 38 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 0 200.14859999999993 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,16,15,13,10,14,12,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s10;s2s13;s12;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.634077 0.000000 5.488921 8.285161 0.000000 4.540764 7.268305 1.545417 0.000000 6.764193 9.674688 1.545431 2.582193 0.000000 3.410501 5.883712 2.577478 1.544269 3.961791 0.000000 7.864766 10.775631 2.581321 3.964779 1.545553 5.158749 0.000000 2.969794 5.040899 3.968171 2.583892 5.166082 1.556650 6.512836 0.000000 9.173419 12.156333 3.965344 5.165100 2.582931 6.507349 1.545830 7.748978 0.000000 2.487960 3.772832 5.147551 3.944133 6.491336 2.570437 7.728566 1.521551 9.058660 0.000000 10.331418 13.296281 5.157293 6.505718 3.961172 7.734658 2.575992 9.073778 1.544228 10.304296 0.000000 1.414273 4.223324 5.746857 4.689893 7.124937 3.305035 8.271341 2.562496 9.635020 1.422278 10.815543 0.000000 3.752421 2.481670 6.031280 4.880859 7.378308 3.532328 8.583239 2.559413 9.921307 1.417244 11.144213 2.432744 0.000000 4.224967 1.411734 7.235657 6.178476 8.647632 4.739864 9.779353 3.861990 11.169620 2.464481 12.333417 2.812700 1.413354 0.000000 2.401223 3.700118 7.001321 6.029345 8.433135 4.574071 9.507698 3.864457 10.916793 2.468521 12.038143 1.412490 2.815578 2.434715 0.000000 3.704256 2.406488 7.665353 6.672191 9.122386 5.172301 10.202813 4.378174 11.629586 2.856973 12.751149 2.445450 2.451115 1.413243 1.407146 0.000000 5.939734 8.020271 1.109968 2.180027 2.180340 2.807829 2.813665 4.256759 4.256074 5.280295 5.280013 5.982572 5.948690 7.098591 7.128545 7.628056 0.000000 5.136668 8.485680 1.110108 2.180085 2.179808 2.802465 2.805366 4.256327 4.248989 5.257203 5.267559 5.586516 6.265517 7.352780 6.784447 7.584204 1.775369 0.000000 4.374918 7.799881 2.179293 1.111015 2.805217 2.183772 4.245894 2.816544 5.274819 4.222319 6.676375 4.786085 5.336017 6.619925 6.185133 6.985239 3.095129 2.537722 0.000000 5.285727 7.278407 2.180412 1.110239 2.814399 2.180227 4.257952 2.807930 5.289987 4.239803 6.694151 5.231958 4.948320 6.323935 6.548865 7.020221 2.533238 3.095735 1.776050 0.000000 6.647677 10.073176 2.180686 2.808273 1.110398 4.247216 2.179456 5.280339 2.809910 6.657428 4.247428 7.181861 7.680314 8.961357 8.538182 9.346605 3.096108 2.538359 2.573065 3.135027 0.000000 7.291847 9.690068 2.181214 2.815795 1.110257 4.256357 2.180388 5.289003 2.812113 6.682661 4.252549 7.500134 7.430840 8.759934 8.819461 9.387625 2.534031 3.096100 3.133412 2.591642 1.776341 0.000000 2.823557 6.167086 2.802850 2.182257 4.246449 1.109199 5.268800 2.201350 6.679023 2.794408 7.802289 3.030049 3.925643 4.922828 4.244283 5.058543 3.124350 2.569803 2.548535 3.097343 4.441015 4.787028 0.000000 4.088004 5.492017 2.815455 2.182401 4.259123 1.107750 5.289842 2.178460 6.699220 2.813031 7.828591 3.687960 3.375345 4.514656 4.754814 5.104361 2.590045 3.134892 3.099727 2.535263 4.789882 4.456054 1.767919 0.000000 7.618528 10.927925 2.809550 4.249655 2.180680 5.271940 1.110212 6.688402 2.179607 7.798301 2.799752 8.156695 8.746260 9.863276 9.345343 10.138629 3.138167 2.575963 4.436274 4.789088 2.535311 3.096121 5.145724 5.465046 0.000000 8.188832 10.578545 2.811842 4.256681 2.181294 5.281677 1.110284 6.697629 2.179808 7.822370 2.804242 8.440695 8.530663 9.683312 9.605484 10.179064 2.587520 3.128600 4.784810 4.454399 3.095971 2.536560 5.449394 5.177493 1.775861 0.000000 4.021280 5.020553 4.252452 2.819412 5.292093 2.176739 6.695082 1.106248 7.838524 2.159346 9.210977 3.447053 2.654196 4.059515 4.617532 4.867299 4.431825 4.785967 3.163558 2.589166 5.477568 5.180562 3.099978 2.498440 7.042362 6.816303 0.000000 2.787626 5.810566 4.229752 2.774088 5.241781 2.188626 6.656696 1.113172 7.783433 2.183900 9.163787 2.805671 3.371352 4.573503 4.173458 4.899473 4.767306 4.443442 2.546631 3.071519 5.119129 5.412216 2.591989 3.093724 6.789660 7.015457 1.764123 0.000000 9.083640 12.470381 4.249171 5.276641 2.807264 6.680048 2.178446 7.820231 1.109322 9.173210 2.181619 9.672489 10.142475 11.408961 10.993549 11.801383 4.786244 4.440480 5.150114 5.461657 2.577065 3.130367 6.800139 7.043728 2.534874 3.093689 7.959137 7.696058 0.000000 9.569967 12.168860 4.253507 5.286536 2.811643 6.691224 2.178741 7.832444 1.109278 9.197463 2.182383 9.916381 9.960999 11.257198 11.218432 11.839185 4.446799 4.783823 5.457800 5.175922 3.134608 2.584304 7.035370 6.826081 3.093712 2.532385 7.764769 7.900620 1.774760 0.000000 10.181446 13.459986 5.313346 6.717994 4.281719 7.848585 2.842617 9.236306 2.197674 10.394435 1.106423 10.766079 11.308780 12.439744 11.949371 12.739817 5.500384 5.189063 6.830269 7.076321 4.466927 4.814710 7.758771 7.987948 2.613124 3.168161 9.500748 9.293845 2.546228 3.108183 0.000000 11.254858 14.260326 6.097968 7.361569 4.781426 8.666448 3.539724 9.944595 2.204859 11.229424 1.105609 11.764766 12.076328 13.299627 13.018110 13.741355 6.269455 6.258637 7.455445 7.473770 4.936712 4.941229 8.774368 8.799339 3.817309 3.820045 10.032436 9.976754 2.530556 2.530151 1.787320 0.000000 10.619745 13.178668 5.316334 6.725876 4.284832 7.857745 2.842100 9.246698 2.198337 10.415622 1.106496 10.986504 11.144869 12.299174 12.157068 12.774228 5.204824 5.486568 7.067016 6.857262 4.812982 4.477582 7.966263 7.794757 3.159722 2.617310 9.337756 9.465263 3.108182 2.549472 1.785743 1.787345 0.000000 4.650731 2.742399 5.980491 4.821381 7.228701 3.673526 8.454549 2.753401 9.729900 2.171796 10.975010 3.428179 1.099099 2.183079 3.914672 3.447144 5.804677 6.398505 5.381738 4.649092 7.607616 7.122588 4.325652 3.366634 8.752418 8.336921 2.402584 3.647097 10.008929 9.651898 11.243763 11.872620 10.924903 0.000000 2.583758 4.586170 7.611434 6.726740 9.029024 5.320587 10.039689 4.724501 11.448100 3.447514 12.520682 2.162818 3.909241 3.435036 1.093936 2.181959 7.801269 7.256750 6.785185 7.353118 9.065675 9.512034 4.809155 5.578257 9.769572 10.187507 5.568138 4.883737 11.472795 11.833280 12.343814 13.505422 12.680712 5.008309 0.000000 4.585527 2.603676 8.686459 7.742001 10.163328 6.228692 11.200225 5.471541 12.648080 3.950375 13.731999 3.444560 3.436169 2.169297 2.185426 1.093545 8.608393 8.564310 8.063025 8.096970 10.402639 10.443969 6.063652 6.107342 11.102525 11.143877 5.937220 5.976239 12.836350 12.874977 13.692898 14.738324 13.728374 4.342159 2.538650 0.000000 0.988821 6.105088 4.743739 3.734333 5.925355 2.824656 7.089754 2.472610 8.339232 2.543695 9.550204 1.990637 3.944416 4.701768 3.241183 4.429381 5.314269 4.449318 3.444251 4.498907 5.740973 6.441031 2.313350 3.696086 6.891406 7.486702 3.535203 2.078585 8.204949 8.714206 9.438830 10.439176 9.887134 4.672642 3.554735 5.391722 0.000000 6.098687 0.988930 8.136634 7.109879 9.458051 5.836262 10.574980 4.999880 11.907645 3.950682 13.064914 4.691531 2.541729 1.988812 4.419007 3.245369 7.814849 8.461367 7.704476 6.976481 9.906081 9.365875 6.284436 5.366542 10.824421 10.335054 4.771694 5.830681 12.260921 11.834857 13.306927 14.001059 12.912378 2.379441 5.386395 3.574348 6.435085 0.000000 C14H22O2 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 0 200.14859999999993 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,16,15,13,10,14,12,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s10;s2s13;s12;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3677647 0.1244035 0.1189089 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= 9870 NPrTT= 49230 LenC2= 8038 LenP2D= 25581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.10D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 193 193 193 193 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.831095365260 -695.949909540348 -0.118814175088 -696.191360671160 -0.241451130812 -696.196601333072 -0.005240661912 -696.206154242000 -0.009552908928 -696.206857819688 -0.000703577688 -696.206895649006 -0.000037829318 -696.206899703605 -0.000004054599 -696.207067598163 -0.000167894558 -696.207067750552 -0.000000152389 -696.207067760512 -0.000000009960 -696.207067895716 -0.000000135204 -696.207067898183 -0.000000002467 -696.207067898273 -0.000000000090 -696.207067898275 -0.000000000002 -696.207067898288 -0.000000000013 -696.207067898 16 6.925404053959e+02 -3.641935188124e+03 1.242379947597e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078639. IVT= 146674 IEndB= 146674 NGot= 4160749568 MDV= 3941978390 LenX= 3941978390 LenY= 3941936333 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943125. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 2.59D+02 8.62D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 8.31D+01 1.94D+00. 114 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 2.40D-01 4.17D-02. 113 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 7.92D-05 7.37D-04. 53 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 5.88D-09 7.26D-06. 4 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 4.18D-13 6.87D-08. 2 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 4.15D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 514 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.399 9.713 153.594 18.685 -6.411 116.335 294.416 27.031 309.966 51.050 -17.381 198.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1397.500S Tue Jun 6 17:35:19 2017 -18.78618 -18.78529 -9.96015 -9.95696 -9.91764 -9.91258 -9.90768 -9.90173 -9.90115 -9.90083 -9.89619 -9.89150 -9.88903 -9.88866 -9.88692 -9.87966 -0.96259 -0.96146 -0.77615 -0.73794 -0.71990 -0.69561 -0.66976 -0.66282 -0.63010 -0.58827 -0.56013 -0.54937 -0.53360 -0.51862 -0.51156 -0.48667 -0.47786 -0.44519 -0.42873 -0.40949 -0.39924 -0.38581 -0.38271 -0.37958 -0.37016 -0.36006 -0.35784 -0.34830 -0.34417 -0.33762 -0.32739 -0.32211 -0.31624 -0.31434 -0.30084 -0.29537 -0.29137 -0.28876 -0.28086 -0.28082 -0.27407 -0.26554 -0.25273 -0.22123 -0.17434 -0.03685 -0.01316 0.02366 0.03650 0.07871 0.08449 0.08766 0.09427 0.10261 0.10930 0.11586 0.11991 0.12909 0.13790 0.14467 0.14817 0.15252 0.15853 0.16038 0.16309 0.17061 0.17203 0.17690 0.17902 0.18274 0.18673 0.19246 0.19431 0.20389 0.21126 0.21294 0.22042 0.22681 0.23770 0.24304 0.24792 0.26117 0.26751 0.27758 0.28139 0.28273 0.29135 0.30367 0.30733 0.30832 0.31324 0.32003 0.33000 0.34698 0.34861 0.35548 0.36141 0.36854 0.37011 0.37465 0.37844 0.38306 0.39858 0.40504 0.41487 0.42088 0.42283 0.42786 0.43453 0.44544 0.46404 0.48472 0.48867 0.49400 0.50538 0.51141 0.51604 0.52315 0.53916 0.54365 0.54935 0.57834 0.59145 0.63267 0.64499 0.68290 0.69418 0.70948 0.71894 0.73750 0.75948 0.78661 0.81151 0.84219 0.85946 0.88088 0.89911 0.91828 0.93398 0.94736 0.95204 0.96390 0.97482 0.98986 0.99638 1.00352 1.00823 1.01857 1.04569 1.05131 1.07233 1.08400 1.09299 1.09733 1.11435 1.12645 1.14626 1.15968 1.16657 1.17437 1.18087 1.18560 1.20374 1.26665 1.27723 1.30650 1.35548 1.41337 1.44474 1.53242 1.67928 1.77235 22.31477 22.49235 22.52329 22.56002 22.58639 22.59990 22.63125 22.65034 22.65980 22.67081 22.67993 22.68758 22.69815 22.78264 41.51225 41.54351 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 O O 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 -0.423917 -0.442207 -0.382900 -0.360849 -0.372454 -0.398310 -0.352758 -0.618128 -0.356805 0.467635 -0.695554 0.056731 -0.594794 0.289882 -0.328902 -0.349863 0.196237 0.194312 0.188300 0.196600 0.189386 0.190321 0.215752 0.222195 0.188784 0.188840 0.232472 0.203107 0.194922 0.194922 0.210245 0.215767 0.209953 0.225065 0.248834 0.252433 0.355252 0.349495 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 O O C C C C C C C C C C C C C C -0.068665 -0.092712 0.007649 0.024051 0.007253 0.039637 0.024866 -0.182549 0.033040 0.467635 -0.059590 0.056731 -0.369729 0.289882 -0.080068 -0.097430 0.00000 1.16592359e+00 -7.31284668e-01 6.25018819e-01 2.09399205e+02 9.71315018e+00 1.53593796e+02 1.86845028e+01 -6.41087848e+00 1.16334737e+02 -21.5564 -1.2431 -0.0006 0.0002 0.0003 4.5232 17.7086 21.2187 34.8796 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9758 19.6382 34.8685 52.8777 83.8188 86.0773 103.8839 136.2704 139.1400 152.2247 165.4325 193.8740 236.7572 262.6121 281.2986 298.7222 310.9895 315.9921 345.4514 368.5068 421.1459 449.4131 452.7171 480.7716 484.4137 572.6859 624.9023 713.3562 719.9348 724.8082 732.7107 742.4729 755.2432 787.0963 822.0218 843.8269 855.8588 889.3411 926.4299 937.1318 943.8555 984.0039 1002.0464 1012.9514 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