Gaussian 09 GINC-KIMIK2030 CBGUSER 000100148 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.12869999999987 0 1 AuxInfo=1/0/N:13,14,15,8,10,7,12,9,16,17,11,6,5,2,3,4,1/E:(1,2,3)/CRV:9.3,10.3,15.1,16.1/rA:39OOO1O1NNCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s6s10;s11;s11;s11;s2s3s9;s1s4s5;s7;s7;s8;s8;s9;s10;s10;s5;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19600.inp" -scrdir="/scratch/" chk=000100148.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 000100148 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 16 16 16 16 14 14 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 15.9949146 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 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 2 2 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 (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 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 11 17 16 39 16 17 9 17 25 12 37 38 8 9 18 19 10 20 21 16 22 12 23 24 13 14 15 26 27 28 29 30 31 32 33 34 35 36 1.432 1.3664 1.3591 0.981 1.2242 1.2267 1.4403 1.3815 1.0159 1.4579 1.0191 1.0191 1.5339 1.5296 1.0984 1.0981 1.5325 1.0966 1.0969 1.5165 1.0964 1.5305 1.0976 1.0973 1.5281 1.5271 1.5281 1.0958 1.0954 1.0962 1.0967 1.0929 1.0961 1.0961 1.0949 1.0928 1.0966 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 9 9 17 12 12 37 8 8 8 9 9 18 7 7 7 10 10 20 5 5 5 7 7 16 8 8 8 12 12 23 1 1 1 13 13 14 6 6 6 10 10 26 11 11 11 28 28 29 11 11 11 31 31 32 11 11 11 34 34 35 2 2 3 1 1 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 39 17 25 25 37 38 38 9 18 19 18 19 19 10 20 21 20 21 21 7 16 22 16 22 22 12 23 24 23 24 24 13 14 15 14 15 15 10 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 3 9 9 4 5 5 115.8591 111.8591 123.8707 118.4825 117.5725 109.6548 109.3936 106.3175 114.6615 108.6911 108.7257 109.5752 108.8801 105.9469 113.2592 109.3581 109.1553 108.9336 109.103 106.83 112.4689 106.47 108.1704 110.1633 110.7455 108.6587 112.9579 108.8628 109.1976 109.3135 109.5191 106.8008 108.5496 107.5421 108.5648 110.6021 110.8854 110.5904 111.9388 108.9841 108.9061 109.7913 109.6803 107.4277 110.9931 110.3768 114.6228 107.7926 107.1726 105.5231 110.744 110.7451 111.8952 106.3976 108.4314 108.4316 114.624 110.4034 110.9236 105.6384 107.0802 107.8189 122.8157 111.9003 125.2406 124.583 109.8391 125.5779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 11 11 39 39 17 17 17 25 25 25 9 9 25 25 37 37 37 38 38 38 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 5 5 7 7 22 22 8 8 8 23 23 23 24 24 24 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 1 13 13 13 14 14 14 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 16 16 9 9 9 9 9 9 17 17 17 17 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 14 15 4 5 3 9 7 16 22 7 16 22 1 4 1 4 10 26 27 10 26 27 10 20 21 10 20 21 10 20 21 5 16 22 5 16 22 5 16 22 12 23 24 12 23 24 12 23 24 2 3 2 3 2 3 6 26 27 6 26 27 6 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 60.0036 179.6953 -60.6186 -0.0109 -179.9968 0.8308 178.5499 153.1965 -86.0568 30.5691 -30.0194 90.7274 -152.6468 179.9948 0.009 3.1835 -176.8023 -60.1837 61.457 178.3686 -176.4165 -54.7758 62.1358 -177.7569 60.5513 -55.9942 59.2508 -62.4411 -178.9866 -55.6429 -177.3347 66.1198 -62.9278 178.4717 58.2376 59.5877 -59.0127 -179.2468 175.042 56.4416 -63.7925 -177.5826 -55.9616 60.2952 -55.6532 65.9678 -177.7754 60.6255 -177.7535 -61.4967 146.5663 -35.7808 -91.2176 86.4353 30.2671 -152.08 178.3469 57.1715 -60.6525 56.9805 -64.1949 177.9811 -59.7115 179.1131 61.2892 44.4719 163.9227 -77.1117 -73.2891 46.1617 165.1272 163.647 -76.9022 42.0633 58.8562 -58.9354 179.9599 177.2329 59.4413 -61.6634 -59.5322 -177.3238 61.5715 76.051 -164.814 -45.3579 -43.1149 76.0201 -164.5237 -166.1856 -47.0506 72.4056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9284 LenP2D= 29181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.75D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00260 0.00308 0.00359 0.00366 0.00376 0.00394 0.00411 0.00536 0.00594 0.01395 0.01746 0.01916 0.02205 0.02907 0.02966 0.03522 0.03530 0.03627 0.03952 0.04122 0.04416 0.04788 0.04817 0.04875 0.04893 0.05539 0.05591 0.05598 0.05629 0.05672 0.05703 0.05752 0.05787 0.06480 0.06762 0.07278 0.08253 0.08320 0.08364 0.08487 0.09220 0.12109 0.12153 0.12220 0.12778 0.15142 0.15372 0.15950 0.15976 0.15996 0.16001 0.16005 0.16011 0.16028 0.16064 0.16105 0.16140 0.16321 0.16814 0.17777 0.18155 0.18837 0.21804 0.21911 0.22039 0.22133 0.23736 0.24805 0.25058 0.25174 0.26106 0.28134 0.29161 0.29307 0.29371 0.29721 0.30053 0.30219 0.30863 0.30973 0.33813 0.33894 0.33959 0.33986 0.33991 0.34049 0.34069 0.34100 0.34107 0.34117 0.34122 0.34134 0.34195 0.34225 0.34263 0.34593 0.34713 0.34780 0.36376 0.39419 0.43661 0.44483 0.44993 0.46703 0.49121 0.51100 0.52372 0.53813 0.90479 0.93092 RFO step: Lambda=-9.85019734D-08. 1 2 3 0.00174501 0.00000111 0.00000000 0.00000064 0.00000009 0.00000009 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 2.87764 2.64593 2.63654 1.88156 2.36492 2.38516 2.76482 2.61187 1.93278 2.79286 1.93792 1.93612 2.91478 2.95682 2.09542 2.09147 2.91912 2.09319 2.09404 2.88361 2.08933 2.91467 2.10024 2.09226 2.91357 2.90756 2.91460 2.11419 2.09217 2.08727 2.08930 2.08094 2.08567 2.08530 2.08751 2.08137 2.08892 2.08760 2.09820 1.91323 2.12155 2.07095 2.07456 1.98391 1.99886 1.95067 1.96215 1.91900 1.91944 1.90134 1.88465 1.87489 1.95737 1.90930 1.90779 1.91461 1.91773 1.85415 1.98130 1.89172 1.88191 1.91158 1.88735 1.90895 1.96588 1.91035 1.93117 1.90447 1.88813 1.86065 1.91126 1.77710 1.90811 1.94730 1.96429 1.94627 1.93221 1.98878 1.88420 1.89526 1.89996 1.86048 1.92709 1.91048 1.93580 1.88782 1.90279 1.89899 1.92989 1.93033 1.91789 1.89250 1.89588 1.89657 1.93576 1.91018 1.92716 1.89818 1.90419 1.88749 2.14114 1.94397 2.19739 2.20959 1.89531 2.17827 1.07636 3.13945 -1.08316 -0.00857 3.12718 -0.00376 3.10026 1.78362 -2.37158 -0.30683 -1.55219 0.57579 2.64055 3.07758 -0.06971 0.13060 -3.01670 -1.07700 1.06521 3.12814 2.93434 -1.20663 0.85629 -3.12152 1.03329 -0.99023 1.04015 -1.08823 -3.11174 -1.02094 3.13387 1.11035 -1.08238 3.08391 1.00497 1.04918 -1.06772 3.13653 3.08025 0.96336 -1.11558 -3.13756 -1.01564 1.02981 -1.01222 1.10970 -3.12803 1.02000 -3.14126 -1.09581 2.87602 -0.30462 -1.23705 1.86550 0.82851 -2.35213 -3.14141 0.94611 -1.07291 1.01652 -1.17915 3.08502 -1.00125 3.08627 1.06725 0.95106 3.02743 -1.16018 -1.00278 1.07359 -3.11402 3.07719 -1.12962 0.96595 1.04413 -1.05244 3.13688 3.08124 0.98467 -1.10920 -0.98888 -3.08546 1.10386 1.15799 -3.03085 -0.95503 -0.96993 1.12441 -3.08295 3.10949 -1.07936 0.99647 0.00004 -0.00010 0.00000 0.00001 0.00001 0.00007 -0.00004 0.00005 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 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0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00009 -0.00006 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00007 -0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00004 0.00002 -0.00006 0.00000 0.00002 0.00007 -0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00004 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00011 -0.00009 -0.00010 0.00035 -0.00020 0.00004 0.00004 0.00004 -0.00011 0.00002 0.00004 0.00000 0.00003 0.00002 0.00007 0.00002 -0.00003 -0.00003 0.00002 -0.00006 0.00009 -0.00016 0.00003 0.00030 -0.00017 -0.00011 0.00004 0.00001 -0.00005 -0.00005 0.00004 0.00001 -0.00010 0.00002 0.00003 -0.00001 0.00005 0.00000 0.00000 -0.00002 0.00008 -0.00002 -0.00004 -0.00001 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0.00166 0.00174 0.00155 0.00162 -0.00063 -0.00061 -0.00059 -0.00053 -0.00051 -0.00049 -0.00062 -0.00060 -0.00058 -0.00023 -0.00027 0.00001 -0.00010 -0.00014 0.00014 -0.00016 -0.00021 0.00007 0.00036 0.00030 0.00038 0.00017 0.00011 0.00019 0.00031 0.00026 0.00033 0.00012 0.00033 0.00016 0.00017 0.00038 0.00020 0.00012 0.00033 0.00015 2.87788 2.64565 2.63652 1.88158 2.36492 2.38525 2.76466 2.61202 1.93273 2.79266 1.93788 1.93608 2.91472 2.95663 2.09539 2.09144 2.91911 2.09315 2.09404 2.88370 2.08941 2.91464 2.10024 2.09227 2.91356 2.90750 2.91455 2.11421 2.09217 2.08731 2.08924 2.08090 2.08564 2.08530 2.08751 2.08131 2.08889 2.08765 2.09809 1.91305 2.12146 2.07138 2.07433 1.98388 1.99896 1.95075 1.96213 1.91905 1.91946 1.90141 1.88452 1.87489 1.95738 1.90934 1.90783 1.91455 1.91777 1.85408 1.98149 1.89169 1.88177 1.91198 1.88721 1.90865 1.96583 1.91030 1.93113 1.90448 1.88827 1.86065 1.91113 1.77707 1.90816 1.94726 1.96442 1.94627 1.93212 1.98881 1.88428 1.89527 1.89993 1.86047 1.92700 1.91049 1.93582 1.88782 1.90265 1.89920 1.92995 1.93028 1.91787 1.89254 1.89588 1.89654 1.93582 1.91013 1.92712 1.89835 1.90415 1.88739 2.14102 1.94403 2.19745 2.20962 1.89532 2.17823 1.07680 3.13977 -1.08283 -0.00976 3.12625 -0.00326 3.10084 1.78242 -2.37217 -0.30786 -1.55275 0.57585 2.64016 3.07805 -0.06900 0.13036 -3.01669 -1.07406 1.06812 3.13111 2.93709 -1.20392 0.85907 -3.12123 1.03362 -0.98985 1.04032 -1.08802 -3.11149 -1.02081 3.13404 1.11057 -1.08183 3.08408 1.00535 1.04983 -1.06745 3.13701 3.08088 0.96360 -1.11513 -3.13906 -1.01721 1.02820 -1.01371 1.10815 -3.12963 1.01842 3.14027 -1.09751 2.87720 -0.30336 -1.23539 1.86724 0.83006 -2.35050 3.14114 0.94550 -1.07350 1.01598 -1.17967 3.08452 -1.00187 3.08567 1.06667 0.95084 3.02716 -1.16018 -1.00287 1.07345 -3.11388 3.07703 -1.12983 0.96602 1.04449 -1.05214 3.13725 3.08141 0.98478 -1.10901 -0.98857 -3.08520 1.10419 1.15811 -3.03052 -0.95488 -0.96976 1.12479 -3.08275 3.10961 -1.07903 0.99662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000014 0.006065 0.001745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.124546e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 11 17 16 39 16 17 9 17 25 12 37 38 8 9 18 19 10 20 21 16 22 12 23 24 13 14 15 26 27 28 29 30 31 32 33 34 35 36 1.5228 1.4002 1.3952 0.9957 1.2515 1.2622 1.4631 1.3821 1.0228 1.4779 1.0255 1.0245 1.5424 1.5647 1.1088 1.1068 1.5447 1.1077 1.1081 1.5259 1.1056 1.5424 1.1114 1.1072 1.5418 1.5386 1.5423 1.1188 1.1071 1.1045 1.1056 1.1012 1.1037 1.1035 1.1047 1.1014 1.1054 1.1047 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 16 9 9 17 12 12 37 8 8 8 9 9 18 7 7 7 10 10 20 5 5 5 7 7 16 8 8 8 12 12 23 1 1 1 13 13 14 6 6 6 10 10 26 11 11 11 28 28 29 11 11 11 31 31 32 11 11 11 34 34 35 2 2 3 1 1 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 39 17 25 25 37 38 38 9 18 19 18 19 19 10 20 21 20 21 21 7 16 22 16 22 22 12 23 24 23 24 24 13 14 15 14 15 15 10 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 3 9 9 4 5 5 120.2178 109.6197 121.5556 118.6567 118.8638 113.6697 114.5262 111.7651 112.4231 109.9505 109.9757 108.9386 107.9824 107.4235 112.1491 109.3948 109.3085 109.6991 109.8779 106.2352 113.5203 108.3876 107.8258 109.5253 108.1374 109.3749 112.6366 109.4553 110.648 109.118 108.182 106.6071 109.5071 101.8201 109.3267 111.572 112.5455 111.5131 110.7074 113.949 107.9565 108.5905 108.8595 106.5975 110.4141 109.4625 110.9133 108.164 109.0221 108.8044 110.5748 110.5996 109.8868 108.4323 108.626 108.6652 110.9112 109.4454 110.4179 108.7576 109.102 108.1453 122.6782 111.3814 125.9012 126.6001 108.5934 124.8056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 11 11 39 39 17 17 17 25 25 25 9 9 25 25 37 37 37 38 38 38 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 5 5 7 7 22 22 8 8 8 23 23 23 24 24 24 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 1 13 13 13 14 14 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 16 16 9 9 9 9 9 9 17 17 17 17 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 13 14 15 4 5 3 9 7 16 22 7 16 22 1 4 1 4 10 26 27 10 26 27 10 20 21 10 20 21 10 20 21 5 16 22 5 16 22 5 16 22 12 23 24 12 23 24 12 23 24 2 3 2 3 2 3 6 26 27 6 26 27 6 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 61.6708 179.8771 -62.0606 -0.4912 179.1745 -0.2153 177.6319 102.194 -135.8818 -17.5798 -88.9338 32.9904 151.2924 176.3326 -3.9943 7.4828 -172.8441 -61.7078 61.0321 179.229 168.1251 -69.135 49.0619 -178.8497 59.203 -56.7358 59.5963 -62.3509 -178.2898 -58.4954 179.5574 63.6185 -62.0157 176.6952 57.5807 60.1135 -61.1757 179.7099 176.4856 55.1964 -63.918 -179.7692 -58.1921 59.0038 -57.9957 63.5813 -179.2228 58.442 180.019 -62.7851 164.7835 -17.4535 -70.8777 106.8853 47.4701 -134.7669 180.0105 54.2079 -61.4732 58.2421 -67.5604 176.7585 -57.3673 176.8301 61.149 54.4918 173.4589 -66.4736 -57.4548 61.5123 -178.4201 176.3103 -64.7226 55.3449 59.8244 -60.3004 179.7298 176.5421 56.4172 -63.5526 -56.6588 -176.7837 63.2465 66.3479 -173.6551 -54.7193 -55.5729 64.4241 -176.6401 178.1605 -61.8425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.12869999999987 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|39 H 1S|2S 1.13223 0.85941 0.93860 0.88793 1.08094 1.18439 1.21133 0.24979 0.35772 0.39226 1.13229 0.85942 0.95279 0.86626 1.25292 1.01702 1.20623 0.49231 0.20104 0.41265 1.13249 0.85919 0.97572 0.83491 1.02749 1.29186 1.07827 0.34325 0.42635 0.24472 1.13243 0.85925 0.96677 0.84503 1.22301 1.14164 1.05585 0.39616 0.39469 0.26406 1.15904 0.83122 0.81557 0.71024 1.00066 1.11768 1.03003 0.16903 0.35640 0.21664 1.15941 0.83099 0.84652 0.78681 1.00929 1.05590 0.99575 0.29192 0.32504 0.21841 1.17425 0.81414 0.72443 0.63511 0.85638 0.90168 0.92403 0.09772 0.14381 0.19997 1.17425 0.81422 0.72449 0.60270 0.88030 0.87652 0.92036 0.07650 0.10337 0.18525 1.17425 0.81407 0.73404 0.57461 0.86336 0.82398 0.95523 0.02947 0.01448 0.16131 1.17426 0.81421 0.72656 0.59858 0.87653 0.88510 0.91460 0.09751 0.10528 0.16933 1.17445 0.81401 0.75449 0.39688 0.72788 0.89735 0.89556 -0.00962 -0.00369 -0.01094 1.17429 0.81427 0.73257 0.60830 0.81123 0.89974 0.93618 0.05757 0.15816 0.24535 1.17419 0.81427 0.72489 0.69359 0.90148 0.88972 0.94682 0.19744 0.15672 0.26103 1.17421 0.81423 0.72736 0.69553 0.92252 0.90608 0.90171 0.21610 0.19268 0.18506 1.17419 0.81427 0.72518 0.69205 0.92428 0.92036 0.89260 0.23039 0.21432 0.17302 1.17460 0.81376 0.81119 0.20924 0.74574 0.89319 0.81958 0.16714 0.11479 0.09689 1.17440 0.81426 0.79944 0.10622 0.85619 0.81152 0.84690 0.04923 0.10421 0.11283 0.51614 0.26293 0.51486 0.24965 0.51819 0.27798 0.51782 0.27488 0.51030 0.19827 0.51881 0.29586 0.51559 0.26197 0.49258 0.18296 0.52412 0.28976 0.52117 0.25923 0.51227 0.25991 0.51443 0.27268 0.51019 0.20994 0.51317 0.26219 0.51287 0.25824 0.51276 0.27287 0.51023 0.20863 0.51435 0.27116 0.51294 0.26683 0.51104 0.24031 0.51164 0.22453 0.47786 0.14080 -1.0172 -1.9258 1.1505 2.4631 -106.7895 -90.0013 -108.4586 0.9297 -4.6400 -4.6959 -5.0397 11.7485 -6.7089 0.9297 -4.6400 -4.6959 134.8909 65.3285 4.5843 -34.7641 -38.7610 40.8574 -15.6323 -9.2079 -12.8923 9.4026 -6907.4386 -1678.7599 -463.0948 77.9475 -221.8495 124.9291 -67.5519 2.0004 -3.7638 -1144.2694 -1071.2262 -479.7063 -61.5731 -32.6781 17.9715 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 0 224.12869999999987 AuxInfo=1/0/N:13,14,15,8,10,7,12,9,16,17,11,6,5,2,3,4,1/E:(1,2,3)/CRV:9.3,10.3,15.1,16.1/rA:39OOO1O1NNCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s6s10;s11;s11;s11;s2s3s9;s1s4s5;s7;s7;s8;s8;s9;s10;s10;s5;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.783292 0.000000 4.602693 2.323399 0.000000 2.379263 4.948907 4.809224 0.000000 2.259398 3.650623 2.770462 2.344121 0.000000 7.846478 7.813484 8.416509 6.836577 6.825953 0.000000 4.581503 3.024635 3.437214 3.746744 2.532980 5.046594 0.000000 4.568085 4.399907 4.815878 3.447467 3.086787 3.867664 1.542433 0.000000 3.653480 2.414007 2.476745 2.877047 1.463077 6.410200 1.564682 2.582343 0.000000 5.931249 5.397267 5.951248 4.921112 4.519398 2.484996 2.561622 1.544734 3.960360 0.000000 1.522780 7.128896 6.063618 2.934756 3.700353 8.540753 5.882605 5.598244 4.998614 6.902034 0.000000 6.459404 6.780273 7.308884 5.361533 5.493164 1.477916 3.941153 2.568883 5.151170 1.542378 7.146120 0.000000 2.502793 7.251054 6.401353 3.079058 4.303568 9.469975 6.521625 6.332086 5.402443 7.747195 1.541795 8.019852 0.000000 2.376143 8.075925 6.635222 4.382895 4.595975 9.512346 6.879526 6.707704 6.020931 7.925370 1.538613 8.195399 2.547323 0.000000 2.500454 7.735916 6.949573 3.090021 4.290507 7.675012 5.977066 5.298116 5.428306 6.407675 1.542342 6.331153 2.565045 2.546885 0.000000 4.551938 1.395199 1.251463 4.149828 2.424374 7.569074 2.524424 3.909919 1.525941 5.084595 5.972296 6.433989 6.250742 6.805594 6.660898 0.000000 1.400164 4.694715 4.005836 1.262172 1.382144 7.032382 3.472745 3.482351 2.483433 4.963458 2.534853 5.600592 3.070406 3.720359 3.070533 3.612405 0.000000 4.770301 3.446379 3.328130 4.460253 2.791019 5.182971 1.108846 2.185358 2.191795 2.808890 6.156066 4.243058 6.971918 6.943459 6.303930 2.764245 3.912790 0.000000 5.580328 2.652520 3.748357 4.498845 3.453733 5.175363 1.106758 2.184120 2.177704 2.799678 6.865719 4.239240 7.374177 7.915382 6.961069 2.699473 4.388512 1.785888 0.000000 3.774935 4.998831 4.945093 3.039118 2.748911 4.167429 2.177325 1.107670 2.814561 2.183269 4.726558 2.801669 5.635060 5.760905 4.348770 4.229730 2.910416 2.530819 3.095752 0.000000 4.735790 4.487854 5.228273 3.074782 3.402720 4.172797 2.176542 1.108120 2.793702 2.185906 5.597262 2.808145 6.103604 6.879091 5.235217 4.181073 3.503016 3.096832 2.537512 1.772341 0.000000 3.896448 2.590446 3.240922 2.450169 2.086475 6.562159 2.178919 2.786875 1.105624 4.219361 5.029739 5.241731 5.172251 6.243758 5.386201 2.161087 2.550749 3.091131 2.510873 3.123332 2.540658 0.000000 6.095763 5.649240 5.899859 5.497273 4.682820 2.717638 2.791618 2.182901 4.256430 1.111399 7.154473 2.176463 8.148187 7.999942 6.729130 5.216577 5.296033 2.580117 3.125472 2.539582 3.101628 4.763582 0.000000 6.750584 5.229198 6.167313 5.531430 5.116449 2.694348 2.814880 2.195048 4.267078 1.107178 7.771208 2.161132 8.493832 8.854126 7.341589 5.204650 5.661386 3.161011 2.598157 3.106596 2.552820 4.425204 1.778885 0.000000 2.366318 3.953068 2.443524 3.234088 1.022784 7.379820 3.076026 3.799411 2.149865 5.092001 3.888349 6.126099 4.618429 4.451937 4.662918 2.578948 2.078754 2.975999 3.992593 3.389098 4.293120 2.970490 5.047067 5.717196 0.000000 5.873537 7.150242 7.363129 5.044398 5.265276 2.185922 4.200823 2.758039 5.229344 2.175048 6.430314 1.118779 7.420271 7.392859 5.504448 6.598162 5.208060 4.414556 4.749291 2.526460 3.077912 5.377862 2.549208 3.081606 5.842354 0.000000 6.631570 6.845718 7.608826 5.178305 5.714424 2.102109 4.241333 2.815616 5.285028 2.169938 7.203695 1.107130 7.898228 8.394722 6.339184 6.620725 5.661163 4.786821 4.429107 3.160058 2.600940 5.140607 3.086109 2.486746 6.480933 1.784664 0.000000 2.708830 7.020249 6.003242 3.550248 4.325291 10.138168 6.704501 6.763360 5.419466 8.238050 2.187495 8.683385 1.104537 2.781927 3.519395 6.011440 3.321308 7.102305 7.518547 6.135349 6.590800 5.248948 8.584087 8.933165 4.487708 8.144101 8.604944 0.000000 3.459766 8.338922 7.494990 4.016826 5.380290 10.171771 7.551844 7.249288 6.482865 8.610498 2.176103 8.741710 1.105607 2.800192 2.846984 7.355257 4.115084 8.004131 8.410494 6.507650 6.979402 6.216054 9.028301 9.387126 5.675896 8.075599 8.578883 1.789902 0.000000 2.812412 6.784664 6.288632 2.437785 4.137394 9.002689 6.104472 5.851091 4.999258 7.282900 2.191303 7.533282 1.101184 3.507247 2.793319 5.936786 2.849704 6.709919 6.861159 5.285733 5.455392 4.568054 7.814236 7.943817 4.674296 7.037796 7.285500 1.795960 1.794394 0.000000 2.598355 8.197477 6.659139 4.739766 4.619306 9.072503 6.720926 6.512283 6.064602 7.590327 2.186098 7.842793 3.506845 1.103689 2.776196 6.873270 3.939886 6.635534 7.802317 5.499439 6.840823 6.442843 7.532965 8.575383 4.360532 6.984400 8.174413 3.782728 3.820279 4.351371 0.000000 2.602905 7.885917 6.268140 4.736797 4.631508 10.190064 7.069103 7.130602 6.052114 8.419980 2.186267 8.858047 2.775432 1.103496 3.506834 6.602934 3.942692 7.090469 8.066460 6.264354 7.328550 6.322483 8.457779 9.291337 4.331577 8.130033 9.074727 2.552635 3.126958 3.786182 1.790532 0.000000 3.369519 9.087067 7.706917 5.109500 5.623325 10.193611 7.865258 7.577844 7.019396 8.761785 2.178057 8.890212 2.822192 1.104665 2.818925 7.847883 4.633063 7.972333 8.895938 6.608140 7.674775 7.155198 8.877129 9.710432 5.539689 8.031193 9.033654 3.167729 2.623137 3.829919 1.793661 1.793944 0.000000 2.808560 7.298859 6.844173 2.449934 4.120912 7.083376 5.514376 4.706984 5.024330 5.831366 2.191934 5.695281 2.795249 3.507133 1.101416 6.365215 2.847476 6.007933 6.411004 3.878829 4.457643 4.806950 6.313912 6.691786 4.715496 4.969227 5.550818 3.797384 3.183188 2.571170 3.785566 4.351870 3.828699 0.000000 3.457977 8.781287 7.988934 4.022963 5.368726 8.442182 7.063940 6.321527 6.504185 7.368839 2.176215 7.145629 2.844309 2.801928 1.105411 7.721580 4.113906 7.401953 8.032626 5.376968 6.195974 6.401217 7.709080 8.307674 5.713953 6.270037 7.096519 3.856059 2.680485 3.176344 3.132728 3.820505 2.621875 1.793898 0.000000 2.707654 7.854633 6.965371 3.571183 4.307761 7.115050 5.784781 5.039216 5.468324 5.979457 2.188154 5.859522 3.519618 2.778580 1.104709 6.722215 3.325932 5.954317 6.823177 3.986701 5.175877 5.607567 6.158056 6.993966 4.568855 4.934731 6.036526 4.353429 3.856941 3.797624 2.550043 3.781459 3.158715 1.797181 1.789671 0.000000 8.011974 8.042435 8.450950 7.278604 6.986879 1.025502 5.221818 4.197297 6.646185 2.758321 8.772535 2.110169 9.819289 9.611224 7.957356 7.718433 7.305780 5.137791 5.408114 4.400763 4.726382 6.956929 2.558308 3.058642 7.412607 2.547659 2.991105 10.448348 10.539952 9.448184 9.067842 10.265417 10.322082 7.487311 8.744984 7.284385 0.000000 8.447689 8.700225 9.336989 7.368677 7.601461 1.024549 5.947683 4.665782 7.240586 3.402635 8.998219 2.119209 9.902863 9.986409 7.995173 8.463884 7.668074 6.146522 6.084862 4.885269 4.821503 7.305061 3.711900 3.595894 8.195473 2.606238 2.393638 10.647015 10.524099 9.413065 9.559787 10.736094 10.584753 7.372867 8.662337 7.448564 1.697216 0.000000 6.452220 0.995679 2.407989 5.819321 4.376213 8.650239 3.881893 5.323708 3.284310 6.248809 7.823356 7.677831 7.911056 8.666206 8.541710 1.967449 5.474716 4.121463 3.478639 5.899803 5.469578 3.535747 6.405309 6.038608 4.501857 8.057960 7.786031 7.567565 8.999794 7.506500 8.788554 8.370392 9.692488 8.167031 9.582400 8.657976 8.822662 9.562692 0.000000 0.4077319 0.2537939 0.1708469 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= 205 206 206 207 208 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9366 LenP2D= 29461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.70D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 208 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -841.188474420249 -841.152671890710 0.035802529540 -841.547730399675 -0.395058508965 -841.420699556658 0.127030843017 -841.668579509385 -0.247879952727 -841.715273547589 -0.046694038204 -841.716377955456 -0.001104407867 -841.716898639922 -0.000520684466 -841.716926548802 -0.000027908880 -841.716930009769 -0.000003460967 -841.716955561992 -0.000025552223 -841.716955775544 -0.000000213552 -841.716955773579 0.000000001965 -841.716955892850 -0.000000119271 -841.716955911979 -0.000000019128 -841.716955912399 -0.000000000420 -841.716955912478 -0.000000000080 -841.716955912512 -0.000000000033 -841.716955912513 -0.000000000001 -841.716955913 19 8.388479089620e+02 -4.534816407429e+03 1.570763787764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.00185743e-01 -7.57681248e-01 4.52625211e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 7 7 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 -0.024016691 -0.006657060 0.031458318 -0.009802989 0.007485113 -0.026382545 0.015981552 0.009131390 0.036047731 0.003721289 0.023815760 -0.042982384 0.000694258 -0.021398539 0.007091036 -0.013561354 0.000645070 0.001605111 -0.009596557 -0.001712840 0.002179611 0.002924343 -0.001380402 -0.001195261 0.008933554 0.000997436 -0.006527327 0.001415465 0.001133738 -0.002271552 0.032717487 -0.005199315 -0.021094068 0.007329593 0.003464212 -0.001503736 0.018033446 0.007513998 -0.000804512 -0.008076540 -0.000684760 0.008648349 0.006104637 -0.012532353 -0.012905307 -0.012190415 -0.007176059 -0.012917999 -0.029220133 0.002849003 0.023800752 0.000801259 0.001709205 0.007807752 -0.001715116 0.005143829 -0.002974166 0.005261037 -0.005824416 0.001591483 0.001539543 -0.001393461 -0.007617042 -0.000860290 0.001153013 -0.005386328 -0.001999382 0.001090128 0.008727340 -0.005987451 0.002894171 -0.002515554 0.001432528 -0.001073509 0.004350694 0.016694286 -0.005840235 0.002163205 0.000725690 0.000135226 -0.007238888 0.000142543 0.001942387 0.006605466 0.006108159 -0.003684260 0.002722188 -0.005861992 -0.000325187 -0.003425812 -0.003680797 -0.005471983 -0.001035701 0.001756847 0.004157100 0.004816369 0.003793609 0.000137284 -0.003701910 -0.001843414 0.006696803 0.000625817 0.005164166 -0.005197175 0.001559029 -0.003822603 -0.005688340 0.002326112 -0.003867406 0.006175175 0.010515188 -0.008497645 -0.007557570 -0.006542485 0.003325481 0.010527423 0.004381025 0.042982384 0.010718297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -841.742806612987 -841.742831568952 -0.000024955965 -841.742831584327 -0.000000015375 -841.742831698983 -0.000000114656 -841.742831728261 -0.000000029278 -841.742831738207 -0.000000009946 -841.742831738416 -0.000000000208 -841.742831738446 -0.000000000030 -841.742831738421 0.000000000025 -841.742831738 9 8.376985275091e+02 -4.514039516955e+03 1.561271141538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 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 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 -18.824841 -18.787021 -18.781690 -18.737685 -14.025575 -13.965545 -10.050217 -10.039539 -9.970582 -9.963897 -9.913280 -9.905774 -9.889224 -9.886198 -9.885443 -9.881916 -9.880647 -1.031822 -0.994073 -0.951972 -0.916352 -0.854340 -0.790565 -0.741171 -0.720729 -0.687489 -0.628410 -0.623249 -0.621317 -0.587306 -0.557927 -0.535930 -0.525595 -0.514201 -0.459875 -0.446536 -0.441407 -0.435576 -0.422996 -0.418501 -0.406727 -0.404713 -0.398309 -0.391529 -0.383249 -0.380368 -0.369061 -0.354964 -0.353685 -0.341474 -0.340935 -0.335188 -0.330015 -0.319003 -0.306063 -0.303558 -0.303122 -0.297592 -0.290221 -0.288210 -0.286879 -0.277228 -0.248542 -0.240532 -0.218262 -0.217221 -0.167778 -0.064142 -0.003350 0.025170 0.051573 0.067849 0.078610 0.085023 0.092306 0.100572 0.107531 0.114310 0.123897 0.124977 0.127697 0.130448 0.138002 0.140940 0.153427 0.156224 0.160660 0.163718 0.170382 0.173118 0.176210 0.179049 0.183176 0.188086 0.195941 0.202300 0.205845 0.208406 0.213331 0.216978 0.233324 0.240288 0.242155 0.244647 0.260542 0.270117 0.271611 0.279252 0.282449 0.286913 0.295985 0.306028 0.311138 0.321341 0.324063 0.329499 0.340480 0.347857 0.361981 0.370355 0.373042 0.377226 0.382768 0.384067 0.390812 0.410619 0.420650 0.432217 0.436498 0.452622 0.465178 0.470162 0.485406 0.492611 0.500441 0.506445 0.520042 0.525569 0.550119 0.577190 0.581315 0.593032 0.611031 0.623473 0.632410 0.665924 0.675292 0.699019 0.722522 0.744604 0.779752 0.793278 0.820124 0.827831 0.836044 0.856488 0.864122 0.872444 0.882806 0.899398 0.903289 0.927468 0.949650 0.952243 0.964046 0.976000 0.986290 0.988458 1.013963 1.020637 1.034929 1.047141 1.061794 1.071887 1.078290 1.097400 1.131820 1.137513 1.150919 1.164682 1.175922 1.181414 1.200157 1.204157 1.234704 1.246019 1.259853 1.278076 1.294355 1.358364 1.407561 1.466665 1.515362 1.595342 1.683628 1.715517 1.789276 22.377326 22.402016 22.492253 22.528259 22.585762 22.622453 22.628780 22.633457 22.646835 22.661364 22.686612 31.473676 31.508753 41.448122 41.513184 41.555524 41.567378 29.115947 29.115913 29.117172 29.117437 22.045022 22.050154 15.956437 15.959311 15.962897 15.957615 15.960195 15.957328 15.957761 15.955583 15.957628 15.955789 15.955746 2.508352 2.398847 2.843468 2.730259 2.032761 1.764291 1.500318 1.531000 1.574593 1.583743 1.364078 1.346329 1.877733 1.629894 1.448292 1.616362 1.354674 1.621659 1.513740 1.568479 1.340958 1.671547 1.588214 1.381199 1.373643 1.312974 1.234856 1.437066 1.610685 1.306120 1.569956 1.944551 1.202274 1.454715 1.223549 1.296100 1.077660 1.273925 1.308441 1.498795 1.461086 1.729463 1.894637 1.890655 1.106504 2.381032 2.319675 2.053165 2.383453 1.615560 2.338451 2.375374 1.625972 2.275846 1.214644 1.453197 1.179417 1.200862 1.168597 1.150818 1.234798 1.156369 1.200399 1.592900 1.291780 1.881674 1.453220 1.433653 1.244470 1.359879 1.137602 1.114952 0.846121 1.154578 1.365034 1.282631 1.647453 1.967279 1.321969 1.311402 1.642420 1.447848 1.441527 1.524766 1.433922 1.472148 1.456928 2.033318 1.435969 1.714943 1.812852 1.399064 1.341385 1.748527 1.213740 1.444419 1.244154 1.827731 1.694922 2.013198 1.480200 1.931815 1.707002 1.061548 2.328825 2.105632 2.110205 1.976378 2.134731 2.373477 2.384256 1.740340 2.368323 1.978876 2.491471 2.566132 2.450619 2.530081 2.445590 2.196611 2.343452 1.890065 2.441566 2.042608 2.236065 2.405583 2.038427 2.345121 2.461029 2.195511 2.220441 2.618861 2.543492 2.709211 2.711537 2.821768 2.733595 2.903688 2.720768 2.949259 2.733036 2.891572 2.774083 2.818501 2.850472 3.235804 3.140526 3.067185 3.059440 2.767756 2.653300 2.933363 2.856799 2.819325 2.650738 2.724223 2.760364 2.648597 2.718122 2.652838 2.607776 2.715674 2.763503 2.648207 2.734122 2.634901 2.887637 2.950625 2.767364 2.733041 2.832444 2.907552 3.197052 3.068794 3.645808 3.054571 4.872036 5.112092 5.161196 5.354039 57.397825 57.402511 57.417785 57.413071 57.407935 57.395262 57.398287 57.368397 57.397724 57.385890 57.374415 80.073663 80.073608 105.853701 105.842762 105.842064 105.846361 8.376985275091D+02 PT5120.900S 2017-07-26T03:36:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N 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 -0.294614 -0.392924 -0.214237 -0.278895 -0.406512 -0.520030 -0.471510 -0.357962 -0.144798 -0.361960 0.363637 -0.437661 -0.760155 -0.735486 -0.760658 0.153875 0.324797 0.220929 0.235498 0.203832 0.207302 0.291436 0.185329 0.222439 0.324465 0.186122 0.219598 0.227815 0.212887 0.279873 0.224633 0.228891 0.214370 0.281140 0.214497 0.220223 0.248647 0.263829 0.381339 0.00000 -13.96554 -10.05022 -10.03954 -9.97058 -9.96390 -9.91328 -9.90577 -9.88922 -9.88620 -9.88544 -9.88192 -9.88065 -1.03182 -0.99407 -0.95197 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0.84180 0.10137 -0.22321 0.01017 0.41411 -0.21055 0.56288 0.17806 -0.44738 -0.04915 0.03147 0.35798 -0.38663 -0.10168 0.02081 -0.12214 -0.03466 -0.33029 -0.28280 -0.18187 0.42627 0.13181 -0.18097 0.19416 0.12115 -0.27153 0.30900 -0.14521 -0.19335 0.07267 -0.10393 0.04046 -0.02140 -0.25791 -0.19694 -0.16631 -0.16784 -0.28941 0.14273 -0.08899 0.25183 0.39203 -0.01449 -0.09448 -0.01056 0.01754 -0.01722 -0.02644 0.05007 -0.05924 -0.00784 -0.00136 0.00218 0.03071 -0.00176 -0.00229 -0.00341 -0.00330 0.00111 -0.00323 -0.00851 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 39 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|39 H 1S|2S 1.13238 0.85932 0.94482 0.90888 1.08742 1.15498 1.17713 0.29410 0.37031 0.39971 1.13237 0.85936 0.95522 0.88685 1.21977 1.01462 1.21144 0.46027 0.22404 0.44172 1.13254 0.85915 0.97769 0.85099 1.05479 1.27813 1.04131 0.34278 0.43386 0.26149 1.13250 0.85921 0.96859 0.86264 1.20469 1.16344 1.02100 0.43258 0.42811 0.23814 1.15908 0.83121 0.81661 0.72230 1.04677 1.08481 0.99978 0.26221 0.31211 0.17626 1.15931 0.83121 0.83224 0.76598 1.00558 1.09909 0.96985 0.31529 0.40239 0.19001 1.17432 0.81416 0.72695 0.63095 0.84317 0.89015 0.91656 0.08217 0.12161 0.18339 1.17427 0.81423 0.72282 0.62601 0.88388 0.86699 0.91219 0.08637 0.09257 0.16834 1.17430 0.81406 0.73094 0.60280 0.84625 0.81890 0.94942 0.03559 0.01990 0.16502 1.17431 0.81420 0.72528 0.60923 0.87769 0.87470 0.90191 0.11910 0.09974 0.16632 1.17462 0.81395 0.75657 0.44094 0.78591 0.79034 0.87926 0.01027 0.01348 -0.00458 1.17436 0.81430 0.73102 0.61787 0.80685 0.87865 0.92844 0.07583 0.14847 0.22379 1.17423 0.81430 0.72495 0.69943 0.90797 0.90886 0.90300 0.19388 0.19128 0.19352 1.17425 0.81424 0.72706 0.69688 0.90490 0.92498 0.88346 0.19494 0.22315 0.15933 1.17423 0.81430 0.72492 0.69919 0.91214 0.87568 0.93131 0.19268 0.15630 0.23269 1.17469 0.81382 0.80915 0.25510 0.73560 0.87888 0.80413 0.14852 0.12945 0.11465 1.17452 0.81431 0.80142 0.13629 0.80337 0.81087 0.85271 0.09329 0.09970 0.09159 0.51227 0.28353 0.51118 0.26108 0.51329 0.28002 0.51206 0.27985 0.50321 0.20687 0.51373 0.30348 0.51180 0.26929 0.48251 0.17713 0.51455 0.30421 0.51634 0.27243 0.50923 0.27009 0.50899 0.28254 0.50644 0.22421 0.50961 0.26357 0.50952 0.26133 0.50903 0.28768 0.50655 0.22496 0.50900 0.28158 0.50943 0.27266 0.50326 0.23879 0.50354 0.22312 0.47165 0.14275 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 O O O O N N 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 -0.329037 -0.405656 -0.232728 -0.310900 -0.411156 -0.570946 -0.383429 -0.347669 -0.157193 -0.362491 0.339255 -0.399580 -0.711408 -0.703172 -0.713439 0.136022 0.321927 0.204202 0.227741 0.206686 0.208090 0.289912 0.182788 0.218902 0.340360 0.181237 0.211235 0.220677 0.208463 0.269345 0.226818 0.229144 0.203290 0.268485 0.209415 0.217914 0.257950 0.273338 0.385607 0.00000 -4.59131245e-03 -4.27929308e-01 4.37109000e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0117 -1.0877 1.1110 1.5549 -101.9015 -86.9814 -109.5864 -3.2685 -4.7777 -2.3174 -2.4117 12.5084 -10.0966 -3.2685 -4.7777 -2.3174 107.9859 49.5448 -22.3666 -40.3344 -37.2790 12.1023 -5.4489 -14.9196 -15.4425 -6.3876 -5338.5917 -2177.2902 -575.6822 196.6649 -245.4562 118.5346 -186.3009 -94.3344 -244.5877 -1045.2582 -915.2312 -600.3203 -64.1695 -67.1851 60.8520 0 -841.7428317 5.522E-9 2.768E-5 -1.7930541,9.2996628,-7.5066087,-2.4300204,-3.5521396,-1.7229556 C01 [X(C11H22N2O4)] -0.0045913 -0.4279293 0.437109 @ -0.000068151 0.000104350 -0.000034097 -0.000024132 -0.000009093 0.000013173 -0.000005658 0.000014711 0.000012246 0.000012333 0.000011028 -0.000068823 -0.000054167 0.000072762 0.000033552 0.000028173 -0.000013747 -0.000042125 0.000049978 -0.000022642 -0.000014142 -0.000013523 0.000006779 -0.000001913 -0.000077845 -0.000055096 0.000064747 -0.000005899 -0.000019343 -0.000001610 -0.000003654 -0.000049395 -0.000016935 -0.000008351 -0.000011327 0.000004559 0.000005725 -0.000005915 -0.000022415 -0.000006297 0.000002085 0.000000281 0.000012962 0.000011146 -0.000046510 0.000013286 -0.000001222 -0.000005864 0.000070935 -0.000098192 0.000095210 -0.000010493 -0.000003305 -0.000004755 -0.000002361 -0.000004015 0.000001875 -0.000005734 -0.000003943 -0.000000300 0.000006551 -0.000009896 0.000000807 0.000016317 0.000017713 0.000003119 0.000004499 -0.000009784 -0.000005466 0.000002166 0.000003012 0.000001787 0.000009005 -0.000011953 -0.000013424 0.000005127 -0.000014786 -0.000026893 -0.000002155 0.000011997 -0.000005943 -0.000000123 0.000023967 0.000010837 -0.000000917 0.000019892 0.000013520 0.000005931 0.000019266 0.000020289 0.000003675 0.000001325 -0.000005623 -0.000000259 0.000006197 0.000001692 0.000003444 0.000008205 -0.000003148 0.000016080 0.000004361 0.000018113 0.000005301 0.000010770 0.000009283 -0.000002471 -0.000003182 0.000005852 0.000003372 0.000017778 -0.000016485 0.000016135 -0.000019336 0.000005928 0.000001194 -0.000001176 0.000019600 224.12869999999987 AuxInfo=1/0/N:13,14,15,8,10,7,12,9,16,17,11,6,5,2,3,4,1/E:(1,2,3)/CRV:9.3,10.3,15.1,16.1/rA:39OOO1O1NNCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s6s10;s11;s11;s11;s2s3s9;s1s4s5;s7;s7;s8;s8;s9;s10;s10;s5;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000100148 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:13,14,15,8,10,7,12,9,16,17,11,6,5,2,3,4,1/E:(1,2,3)/CRV:9.3,10.3,15.1,16.1/rA:39OOO1O1NNCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s6s10;s11;s11;s11;s2s3s9;s1s4s5;s7;s7;s8;s8;s9;s10;s10;s5;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20613.inp" -scrdir="/scratch/" chk=000100148-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000100148 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 16 16 16 16 14 14 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 15.9949146 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 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 2 2 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 (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| 0.000234 0.000070 0.044513 0.016181 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.652691e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1273.3270254272 214 496 214 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 39 39 39 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 0 224.12869999999987 AuxInfo=1/0/N:13,14,15,8,10,7,12,9,16,17,11,6,5,2,3,4,1/E:(1,2,3)/CRV:9.3,10.3,15.1,16.1/rA:39OOO1O1NNCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s6s10;s11;s11;s11;s2s3s9;s1s4s5;s7;s7;s8;s8;s9;s10;s10;s5;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.783292 0.000000 4.602693 2.323400 0.000000 2.379263 4.948908 4.809224 0.000000 2.259397 3.650623 2.770462 2.344121 0.000000 7.846478 7.813484 8.416509 6.836577 6.825953 0.000000 4.581502 3.024634 3.437214 3.746744 2.532979 5.046595 0.000000 4.568085 4.399907 4.815878 3.447468 3.086788 3.867664 1.542434 0.000000 3.653480 2.414007 2.476745 2.877047 1.463077 6.410200 1.564681 2.582344 0.000000 5.931249 5.397266 5.951248 4.921112 4.519398 2.484997 2.561623 1.544734 3.960360 0.000000 1.522781 7.128896 6.063618 2.934755 3.700353 8.540753 5.882605 5.598245 4.998615 6.902033 0.000000 6.459404 6.780272 7.308884 5.361533 5.493164 1.477916 3.941154 2.568883 5.151170 1.542378 7.146120 0.000000 2.502793 7.251054 6.401353 3.079058 4.303568 9.469975 6.521625 6.332087 5.402443 7.747195 1.541795 8.019852 0.000000 2.376144 8.075926 6.635222 4.382895 4.595976 9.512346 6.879526 6.707705 6.020931 7.925370 1.538613 8.195399 2.547322 0.000000 2.500454 7.735916 6.949572 3.090020 4.290507 7.675012 5.977066 5.298117 5.428307 6.407675 1.542341 6.331153 2.565046 2.546884 0.000000 4.551938 1.395199 1.251463 4.149829 2.424375 7.569075 2.524423 3.909919 1.525941 5.084595 5.972296 6.433989 6.250742 6.805594 6.660898 0.000000 1.400163 4.694714 4.005835 1.262172 1.382144 7.032382 3.472745 3.482352 2.483433 4.963459 2.534853 5.600593 3.070405 3.720359 3.070534 3.612405 0.000000 4.770301 3.446379 3.328129 4.460253 2.791019 5.182972 1.108847 2.185358 2.191796 2.808890 6.156066 4.243058 6.971918 6.943460 6.303929 2.764245 3.912790 0.000000 5.580328 2.652520 3.748357 4.498845 3.453733 5.175363 1.106758 2.184120 2.177704 2.799678 6.865720 4.239240 7.374177 7.915383 6.961069 2.699473 4.388512 1.785888 0.000000 3.774935 4.998831 4.945093 3.039118 2.748911 4.167429 2.177325 1.107670 2.814561 2.183269 4.726559 2.801669 5.635061 5.760906 4.348770 4.229730 2.910417 2.530819 3.095752 0.000000 4.735790 4.487854 5.228272 3.074782 3.402719 4.172798 2.176543 1.108120 2.793701 2.185906 5.597262 2.808146 6.103604 6.879091 5.235217 4.181073 3.503017 3.096833 2.537512 1.772341 0.000000 3.896448 2.590445 3.240922 2.450170 2.086474 6.562159 2.178918 2.786875 1.105623 4.219360 5.029740 5.241730 5.172251 6.243759 5.386201 2.161087 2.550750 3.091131 2.510872 3.123331 2.540657 0.000000 6.095764 5.649240 5.899860 5.497273 4.682821 2.717638 2.791619 2.182901 4.256431 1.111399 7.154473 2.176463 8.148187 7.999942 6.729130 5.216577 5.296034 2.580118 3.125473 2.539582 3.101628 4.763583 0.000000 6.750583 5.229198 6.167313 5.531430 5.116449 2.694348 2.814881 2.195048 4.267078 1.107178 7.771208 2.161132 8.493833 8.854127 7.341589 5.204650 5.661387 3.161011 2.598157 3.106596 2.552820 4.425204 1.778885 0.000000 2.366318 3.953068 2.443523 3.234088 1.022784 7.379820 3.076025 3.799411 2.149865 5.092000 3.888349 6.126099 4.618428 4.451937 4.662918 2.578948 2.078753 2.975998 3.992593 3.389098 4.293120 2.970490 5.047068 5.717196 0.000000 5.873537 7.150242 7.363129 5.044398 5.265276 2.185923 4.200823 2.758039 5.229344 2.175049 6.430314 1.118780 7.420271 7.392859 5.504448 6.598162 5.208061 4.414556 4.749291 2.526459 3.077913 5.377862 2.549208 3.081606 5.842354 0.000000 6.631570 6.845717 7.608826 5.178306 5.714423 2.102108 4.241333 2.815615 5.285028 2.169938 7.203696 1.107129 7.898229 8.394722 6.339184 6.620725 5.661164 4.786821 4.429106 3.160058 2.600940 5.140607 3.086109 2.486745 6.480933 1.784664 0.000000 2.708830 7.020249 6.003242 3.550248 4.325291 10.138168 6.704501 6.763360 5.419466 8.238050 2.187496 8.683386 1.104537 2.781927 3.519395 6.011440 3.321307 7.102305 7.518548 6.135349 6.590800 5.248948 8.584087 8.933165 4.487708 8.144101 8.604945 0.000000 3.459766 8.338922 7.494991 4.016826 5.380290 10.171771 7.551843 7.249289 6.482865 8.610498 2.176103 8.741710 1.105608 2.800192 2.846985 7.355258 4.115084 8.004131 8.410494 6.507650 6.979402 6.216054 9.028302 9.387126 5.675896 8.075599 8.578884 1.789902 0.000000 2.812412 6.784664 6.288632 2.437785 4.137394 9.002690 6.104472 5.851092 4.999259 7.282900 2.191304 7.533282 1.101184 3.507247 2.793319 5.936787 2.849704 6.709920 6.861160 5.285734 5.455392 4.568055 7.814237 7.943818 4.674296 7.037796 7.285501 1.795960 1.794394 0.000000 2.598355 8.197476 6.659138 4.739765 4.619306 9.072503 6.720926 6.512283 6.064602 7.590326 2.186097 7.842793 3.506844 1.103690 2.776195 6.873269 3.939886 6.635533 7.802316 5.499439 6.840822 6.442843 7.532965 8.575382 4.360531 6.984400 8.174413 3.782728 3.820280 4.351371 0.000000 2.602906 7.885918 6.268140 4.736797 4.631508 10.190064 7.069103 7.130602 6.052115 8.419980 2.186268 8.858048 2.775432 1.103496 3.506834 6.602935 3.942691 7.090469 8.066461 6.264355 7.328550 6.322483 8.457779 9.291337 4.331577 8.130033 9.074727 2.552635 3.126958 3.786182 1.790532 0.000000 3.369520 9.087068 7.706918 5.109500 5.623326 10.193611 7.865258 7.577844 7.019397 8.761785 2.178057 8.890212 2.822192 1.104665 2.818925 7.847884 4.633063 7.972333 8.895938 6.608141 7.674775 7.155198 8.877129 9.710432 5.539689 8.031193 9.033655 3.167729 2.623138 3.829919 1.793661 1.793944 0.000000 2.808560 7.298859 6.844173 2.449933 4.120911 7.083375 5.514376 4.706984 5.024330 5.831366 2.191935 5.695280 2.795250 3.507133 1.101417 6.365215 2.847477 6.007932 6.411003 3.878828 4.457642 4.806949 6.313911 6.691785 4.715496 4.969226 5.550818 3.797385 3.183189 2.571171 3.785566 4.351871 3.828700 0.000000 3.457977 8.781287 7.988934 4.022962 5.368725 8.442183 7.063940 6.321528 6.504185 7.368839 2.176215 7.145629 2.844309 2.801927 1.105411 7.721580 4.113906 7.401953 8.032626 5.376968 6.195974 6.401217 7.709080 8.307674 5.713953 6.270037 7.096520 3.856059 2.680485 3.176344 3.132728 3.820505 2.621875 1.793899 0.000000 2.707654 7.854633 6.965371 3.571183 4.307761 7.115050 5.784782 5.039217 5.468325 5.979457 2.188153 5.859522 3.519618 2.778580 1.104709 6.722216 3.325933 5.954318 6.823177 3.986701 5.175878 5.607568 6.158057 6.993967 4.568855 4.934731 6.036527 4.353429 3.856941 3.797624 2.550042 3.781459 3.158715 1.797181 1.789671 0.000000 8.011974 8.042434 8.450949 7.278604 6.986879 1.025502 5.221819 4.197296 6.646185 2.758321 8.772535 2.110169 9.819289 9.611224 7.957356 7.718432 7.305780 5.137790 5.408114 4.400763 4.726382 6.956929 2.558308 3.058641 7.412607 2.547659 2.991105 10.448348 10.539952 9.448184 9.067841 10.265418 10.322083 7.487311 8.744985 7.284385 0.000000 8.447688 8.700225 9.336989 7.368677 7.601461 1.024549 5.947683 4.665782 7.240586 3.402636 8.998219 2.119209 9.902863 9.986408 7.995173 8.463884 7.668074 6.146523 6.084862 4.885268 4.821503 7.305060 3.711900 3.595894 8.195473 2.606238 2.393638 10.647015 10.524099 9.413066 9.559786 10.736095 10.584753 7.372866 8.662337 7.448564 1.697217 0.000000 6.452219 0.995679 2.407989 5.819322 4.376213 8.650239 3.881893 5.323708 3.284310 6.248809 7.823356 7.677831 7.911056 8.666207 8.541710 1.967449 5.474716 4.121463 3.478639 5.899803 5.469578 3.535747 6.405310 6.038608 4.501856 8.057960 7.786031 7.567565 8.999794 7.506501 8.788553 8.370392 9.692489 8.167031 9.582400 8.657976 8.822662 9.562693 0.000000 C11H22N2O4 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 0 224.12869999999987 AuxInfo=1/0/N:13,14,15,8,10,7,12,9,16,17,11,6,5,2,3,4,1/E:(1,2,3)/CRV:9.3,10.3,15.1,16.1/rA:39OOO1O1NNCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s6s10;s11;s11;s11;s2s3s9;s1s4s5;s7;s7;s8;s8;s9;s10;s10;s5;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4077319 0.2537939 0.1708469 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= 10731 NPrTT= 53724 LenC2= 9366 LenP2D= 29461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.70D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 208 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -841.226567492942 -841.392149298099 -0.165581805157 -841.519215468826 -0.127066170727 -840.516026972651 1.003188496175 -841.654901824432 -1.138874851781 -841.731717445851 -0.076815621419 -841.742023838540 -0.010306392689 -841.742668382500 -0.000644543959 -841.742708980237 -0.000040597737 -841.742728451757 -0.000019471520 -841.742825063403 -0.000096611646 -841.742824904070 0.000000159333 -841.742825290008 -0.000000385938 -841.742825333860 -0.000000043852 -841.742825358849 -0.000000024989 -841.742825359891 -0.000000001041 -841.742825359946 -0.000000000055 -841.742825360014 -0.000000000068 -841.742825360 18 8.376986711252e+02 -4.514039702692e+03 1.561271180780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606975. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.85D-15 1.00D-09 XBig12= 1.47D+02 3.36D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.85D-15 1.00D-09 XBig12= 4.10D+01 1.96D+00. 117 vectors produced by pass 2 Test12= 9.85D-15 1.00D-09 XBig12= 5.33D-02 3.86D-02. 117 vectors produced by pass 3 Test12= 9.85D-15 1.00D-09 XBig12= 1.93D-05 4.36D-04. 58 vectors produced by pass 4 Test12= 9.85D-15 1.00D-09 XBig12= 1.19D-09 3.49D-06. 4 vectors produced by pass 5 Test12= 9.85D-15 1.00D-09 XBig12= 9.75D-14 3.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 530 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.215 6.434 158.414 4.809 -4.949 123.571 235.201 12.035 226.504 22.923 -23.147 241.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2499.700S 2017-07-26T03:47:08.000+02:00 -18.82484 -18.78702 -18.78169 -18.73769 -14.02556 -13.96554 -10.05021 -10.03954 -9.97058 -9.96389 -9.91328 -9.90577 -9.88922 -9.88620 -9.88544 -9.88191 -9.88065 -1.03182 -0.99408 -0.95197 -0.91635 -0.85434 -0.79056 -0.74117 -0.72073 -0.68749 -0.62841 -0.62325 -0.62132 -0.58731 -0.55793 -0.53593 -0.52559 -0.51420 -0.45987 -0.44654 -0.44141 -0.43557 -0.42300 -0.41850 -0.40673 -0.40471 -0.39831 -0.39153 -0.38325 -0.38037 -0.36906 -0.35496 -0.35369 -0.34148 -0.34094 -0.33519 -0.33001 -0.31900 -0.30606 -0.30356 -0.30312 -0.29759 -0.29022 -0.28821 -0.28688 -0.27723 -0.24854 -0.24054 -0.21826 -0.21722 -0.16777 -0.06414 -0.00335 0.02517 0.05157 0.06785 0.07861 0.08501 0.09231 0.10058 0.10752 0.11432 0.12389 0.12497 0.12770 0.13045 0.13799 0.14094 0.15343 0.15623 0.16066 0.16371 0.17038 0.17311 0.17620 0.17904 0.18318 0.18809 0.19594 0.20230 0.20584 0.20840 0.21333 0.21698 0.23333 0.24029 0.24215 0.24465 0.26056 0.27012 0.27162 0.27924 0.28245 0.28692 0.29600 0.30605 0.31115 0.32134 0.32407 0.32950 0.34049 0.34788 0.36200 0.37038 0.37304 0.37723 0.38278 0.38405 0.39080 0.41063 0.42065 0.43222 0.43650 0.45264 0.46517 0.47018 0.48541 0.49261 0.50045 0.50645 0.52005 0.52557 0.55015 0.57720 0.58128 0.59304 0.61104 0.62347 0.63241 0.66592 0.67529 0.69904 0.72253 0.74462 0.77975 0.79328 0.82011 0.82783 0.83603 0.85649 0.86412 0.87245 0.88281 0.89940 0.90328 0.92746 0.94965 0.95223 0.96405 0.97600 0.98628 0.98846 1.01397 1.02062 1.03493 1.04715 1.06179 1.07189 1.07829 1.09740 1.13183 1.13751 1.15091 1.16468 1.17592 1.18141 1.20016 1.20417 1.23471 1.24602 1.25984 1.27808 1.29435 1.35837 1.40756 1.46671 1.51538 1.59535 1.68362 1.71548 1.78924 22.37732 22.40202 22.49225 22.52826 22.58577 22.62246 22.62878 22.63345 22.64683 22.66137 22.68662 31.47368 31.50876 41.44812 41.51318 41.55552 41.56737 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 O O O O N N 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 -0.328961 -0.405648 -0.232726 -0.310841 -0.411166 -0.570929 -0.383389 -0.347602 -0.157081 -0.362473 0.339380 -0.399581 -0.711542 -0.703274 -0.713460 0.135956 0.321735 0.204189 0.227708 0.206647 0.208065 0.289886 0.182780 0.218879 0.340330 0.181249 0.211230 0.220705 0.208490 0.269384 0.226848 0.229167 0.203329 0.268509 0.209418 0.217914 0.257937 0.273327 0.385610 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 O O O O N N C C C C C C C C C C C -0.328961 -0.020038 -0.232726 -0.310841 -0.070836 -0.039665 0.048508 0.067110 0.132805 0.039186 0.339380 -0.007102 -0.012963 -0.043931 -0.017619 0.135956 0.321735 0.00000 -5.72326180e-02 -3.33056401e-01 -5.09677220e-01 1.66215465e+02 6.43422877e+00 1.58413941e+02 4.80901429e+00 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