Gaussian 09 GINC-KIMIK2063 CBGUSER 000125125 EM64L-G09RevD.01 18-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 202.1445999999999 0 1 AuxInfo=1/0/N:16,15,10,9,7,5,4,6,11,12,8,13,14,3,1,2/E:(9,10)(12,13)(15,16)/CRV:12.3,13.3,15.1,16.1/rA:39O1O1NCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s9;;s11;s1s3s11;s2s3s12;s10;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25897.inp" -scrdir="/scratch/" chk=000125125.chk nprocshared=4 mem=3GB #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 000125125 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 14 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 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 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 R39 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 15 15 15 16 16 16 13 14 8 13 14 5 6 17 18 7 19 20 8 21 22 9 23 24 25 26 10 27 28 15 29 30 12 13 31 32 14 33 34 16 35 36 37 38 39 1.2233 1.2233 1.4369 1.3844 1.3841 1.5303 1.5332 1.0959 1.097 1.5307 1.0966 1.0965 1.5258 1.0969 1.0974 1.5305 1.0968 1.0968 1.0959 1.0959 1.5302 1.0966 1.0967 1.5302 1.0971 1.0971 1.5194 1.5013 1.094 1.094 1.5015 1.0939 1.0939 1.5208 1.0966 1.0965 1.0944 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 8 8 13 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 3 3 3 6 6 25 7 7 7 10 10 27 9 9 9 15 15 29 12 12 12 13 13 31 11 11 11 14 14 33 1 1 3 2 2 3 10 10 10 16 16 35 15 15 15 37 37 38 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 14 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 15 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 3 11 11 3 12 12 16 35 36 35 36 36 37 38 39 38 39 39 123.2834 123.9957 112.7146 113.4275 108.2565 109.3027 109.569 109.0237 107.066 111.2074 109.4276 109.5639 109.6451 109.7133 107.1958 114.8743 108.8093 108.6859 108.3014 109.2762 106.5765 111.3328 109.6358 109.4881 109.4953 109.6316 107.1638 112.6367 108.6183 108.9959 108.9514 109.5641 107.9623 111.2136 109.7241 109.6332 109.4412 109.5528 107.1878 113.3492 109.1961 109.3152 109.0583 108.9668 106.7428 105.1387 111.3953 111.3945 109.7176 109.7601 109.3552 105.1809 111.3768 111.399 109.7257 109.7242 109.3554 127.4883 124.018 108.4936 127.633 123.8996 108.4669 113.5358 109.3211 109.3131 108.8654 108.7576 106.8294 110.3482 110.8801 110.8689 108.1753 108.1797 108.2917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 13 13 13 14 14 14 8 8 14 14 8 8 13 13 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 13 13 13 31 31 31 32 32 32 12 12 31 31 32 32 11 11 33 33 34 34 10 10 10 35 35 35 36 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 13 13 13 13 14 14 14 14 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 10 10 10 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 6 25 26 6 25 26 1 11 1 11 2 12 2 12 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 3 25 26 3 25 26 3 25 26 10 27 28 10 27 28 10 27 28 15 29 30 15 29 30 15 29 30 16 35 36 16 35 36 16 35 36 14 33 34 14 33 34 14 33 34 1 3 1 3 1 3 2 3 2 3 2 3 37 38 39 37 38 39 37 38 39 -87.1567 33.6266 151.0227 93.8259 -145.3908 -27.9947 -0.02 -179.9002 179.0969 -0.7833 0.0 179.7663 -179.1096 0.6567 179.6875 58.4062 -58.8541 -58.488 -179.7693 62.9704 57.8057 -63.4756 179.2641 -178.0496 -56.4775 59.2033 60.861 -177.5669 -61.8861 -56.0125 65.5596 -178.7595 -178.6928 -57.378 59.9206 -57.5388 63.7759 -178.9254 59.9362 -178.7491 -61.4505 -61.6892 177.7184 59.8091 176.4628 55.8704 -62.0389 60.7403 -59.8522 -177.7615 -178.6826 -57.4544 60.01 59.9207 -178.8511 -61.3866 -57.3797 63.8485 -178.687 -179.0282 59.1761 -57.2638 59.5782 -62.2175 -178.6574 -57.6739 -179.4695 64.0906 -178.9041 59.3304 -57.283 -57.0314 -178.7969 64.5897 59.1369 -62.6286 -179.242 -0.1884 118.6126 -118.9991 118.5874 -122.6117 -0.2233 -119.0145 -0.2136 122.1748 -179.3131 0.5722 60.7915 -119.3231 -59.3967 120.4886 179.5227 -0.2543 59.621 -120.156 -60.5502 119.6728 -179.9757 60.1868 -60.1399 -57.9567 -177.7943 61.8791 58.0938 -61.7437 177.9296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 234 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= 10153 NPrTT= 50491 LenC2= 8536 LenP2D= 27116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.34D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00336 0.00352 0.00362 0.00366 0.00367 0.00397 0.00443 0.00489 0.00667 0.01181 0.01633 0.02193 0.03150 0.03411 0.03451 0.03462 0.03462 0.03474 0.03519 0.03535 0.04109 0.04273 0.04547 0.04785 0.04809 0.04810 0.04811 0.04819 0.04872 0.04935 0.05207 0.05472 0.05536 0.05614 0.05768 0.08294 0.08419 0.08442 0.08445 0.08453 0.08475 0.08563 0.08717 0.08748 0.09124 0.09721 0.11270 0.12203 0.12274 0.12277 0.12288 0.12294 0.12303 0.12420 0.12969 0.15999 0.16001 0.16061 0.21373 0.21390 0.21885 0.21900 0.21910 0.21941 0.22060 0.22679 0.23720 0.24403 0.24463 0.24889 0.25000 0.29130 0.29177 0.29367 0.29400 0.29406 0.29562 0.29947 0.30426 0.30897 0.32224 0.32414 0.33874 0.33986 0.34002 0.34005 0.34031 0.34038 0.34044 0.34049 0.34052 0.34063 0.34070 0.34075 0.34107 0.34124 0.34149 0.34263 0.34289 0.34297 0.34329 0.34362 0.34390 0.34408 0.35414 0.38338 0.44565 0.46853 0.89087 0.93921 RFO step: Lambda=-1.59435394D-08. 1 2 0.00047547 0.00000015 0.00000014 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.37074 2.36944 2.79168 2.67332 2.67720 2.92006 2.91815 2.09625 2.09563 2.91999 2.09834 2.09829 2.92157 2.09552 2.09185 2.92050 2.09770 2.09809 2.08794 2.08816 2.92011 2.09843 2.09833 2.92144 2.09831 2.09821 2.92377 2.89841 2.08524 2.08511 2.89906 2.08490 2.08538 2.91778 2.09635 2.09637 2.08946 2.09112 2.09109 2.14735 2.15883 1.97675 1.96381 1.90386 1.91390 1.91633 1.91161 1.85092 1.97710 1.90744 1.90840 1.90620 1.90725 1.85338 1.99462 1.90841 1.92498 1.86933 1.90238 1.85854 1.97613 1.90739 1.90785 1.90802 1.90733 1.85309 1.97237 1.87435 1.85738 1.91702 1.93253 1.90788 1.97952 1.90705 1.90670 1.90645 1.90643 1.85345 1.97720 1.90881 1.90827 1.90617 1.90586 1.85344 1.83958 1.97800 1.97607 1.90204 1.89988 1.86652 1.84138 1.97763 1.97641 1.90061 1.89988 1.86614 2.17096 2.22755 1.88463 2.17512 2.22587 1.88217 1.97283 1.90424 1.90496 1.91222 1.91174 1.85405 1.94712 1.93694 1.93697 1.88121 1.88139 1.87740 -1.35555 0.76135 2.80298 1.81190 -2.35439 -0.31276 -0.00438 -3.13717 3.11380 -0.01899 0.00718 -3.14157 -3.11082 0.02361 -3.13634 1.01722 -1.00467 -1.00531 -3.13493 1.12637 1.01469 -1.11494 -3.13682 -3.10583 -1.01102 1.02707 1.05339 -3.13499 -1.09690 -0.97238 1.12242 -3.12267 3.14093 -1.01099 1.01021 -1.01194 1.11933 3.14053 1.00861 3.13988 -1.12211 -1.11435 3.07625 0.96744 3.05232 0.95973 -1.14908 1.04811 -1.04448 3.12990 3.13992 -1.01193 1.00887 1.00900 3.14034 -1.12204 -1.01226 1.11908 3.13988 -3.14073 1.01179 -1.01086 1.01078 -1.11988 3.14065 -1.00954 -3.14020 1.12033 3.14076 1.00862 -1.01038 -1.01030 3.14075 1.12176 1.00954 -1.12260 3.14159 0.00702 2.08473 -2.06912 2.08552 -2.11995 0.00938 -2.06778 0.00993 2.13927 -3.12613 0.00629 1.02867 -2.12210 -1.00119 2.13123 3.11614 -0.01802 0.98793 -2.14623 -1.04068 2.10834 -3.13926 1.04576 -1.04084 -1.01159 -3.10976 1.08683 1.01568 -1.08249 3.11410 0.00004 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00040 0.00041 0.00044 0.00041 0.00043 0.00046 0.00044 0.00038 0.00036 0.00038 0.00036 0.00034 0.00037 0.00038 0.00036 0.00039 0.00012 0.00012 0.00013 0.00012 0.00012 0.00013 0.00012 0.00012 0.00012 0.00019 0.00022 0.00019 0.00024 0.00027 0.00025 0.00022 0.00025 0.00023 -0.00032 -0.00020 -0.00037 -0.00025 -0.00040 -0.00028 -0.00006 -0.00011 -0.00007 -0.00012 -0.00009 -0.00013 0.00017 0.00015 0.00018 0.00017 0.00015 0.00018 0.00016 0.00014 0.00017 0.00006 0.00003 -0.00007 0.00002 0.00010 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00008 0.00000 -0.00001 -0.00005 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00010 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00004 -0.00005 0.00003 0.00003 0.00004 -0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00008 -0.00001 0.00003 -0.00014 0.00002 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00004 0.00006 -0.00004 0.00001 -0.00006 -0.00001 0.00005 -0.00001 0.00000 0.00003 0.00003 0.00000 -0.00005 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00003 0.00002 0.00004 -0.00006 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00005 0.00001 -0.00009 0.00011 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00007 -0.00014 -0.00010 -0.00053 -0.00060 -0.00056 -0.00021 -0.00013 0.00021 0.00028 0.00035 0.00030 -0.00007 -0.00012 -0.00020 -0.00021 -0.00016 -0.00015 -0.00016 -0.00012 -0.00018 -0.00019 -0.00014 0.00012 -0.00001 0.00001 0.00009 -0.00005 -0.00002 0.00013 -0.00001 0.00002 0.00016 0.00017 0.00012 0.00017 0.00018 0.00013 0.00014 0.00015 0.00010 -0.00011 -0.00006 -0.00007 -0.00005 0.00000 0.00000 0.00000 0.00005 0.00005 0.00048 0.00052 0.00047 0.00048 0.00052 0.00047 0.00052 0.00056 0.00052 0.00041 0.00039 0.00043 0.00039 0.00037 0.00041 0.00044 0.00041 0.00045 0.00011 0.00011 0.00013 0.00012 0.00012 0.00014 0.00011 0.00011 0.00013 0.00025 0.00026 0.00024 0.00028 0.00029 0.00027 0.00027 0.00029 0.00027 -0.00025 -0.00032 -0.00030 -0.00037 -0.00031 -0.00038 -0.00014 -0.00009 -0.00016 -0.00011 -0.00014 -0.00009 0.00021 0.00019 0.00023 0.00021 0.00019 0.00023 0.00020 0.00017 0.00022 2.37080 2.36947 2.79162 2.67334 2.67730 2.92004 2.91812 2.09625 2.09562 2.91997 2.09834 2.09830 2.92165 2.09551 2.09184 2.92045 2.09771 2.09811 2.08794 2.08816 2.92010 2.09845 2.09833 2.92140 2.09831 2.09821 2.92367 2.89839 2.08524 2.08512 2.89904 2.08491 2.08539 2.91776 2.09635 2.09637 2.08945 2.09113 2.09109 2.14737 2.15886 1.97671 1.96375 1.90389 1.91393 1.91637 1.91160 1.85087 1.97711 1.90744 1.90840 1.90620 1.90727 1.85334 1.99470 1.90840 1.92500 1.86919 1.90240 1.85854 1.97616 1.90737 1.90786 1.90802 1.90734 1.85304 1.97244 1.87431 1.85739 1.91695 1.93252 1.90793 1.97951 1.90706 1.90673 1.90649 1.90643 1.85340 1.97719 1.90880 1.90827 1.90620 1.90588 1.85341 1.83960 1.97804 1.97601 1.90204 1.89988 1.86653 1.84141 1.97763 1.97639 1.90061 1.89987 1.86613 2.17090 2.22760 1.88464 2.17503 2.22598 1.88214 1.97281 1.90424 1.90497 1.91223 1.91176 1.85402 1.94715 1.93692 1.93694 1.88122 1.88140 1.87739 -1.35562 0.76121 2.80287 1.81136 -2.35500 -0.31333 -0.00458 -3.13730 3.11402 -0.01870 0.00753 -3.14127 -3.11089 0.02349 -3.13654 1.01701 -1.00483 -1.00546 -3.13510 1.12625 1.01451 -1.11513 -3.13696 -3.10570 -1.01103 1.02708 1.05348 -3.13504 -1.09692 -0.97225 1.12242 -3.12265 3.14109 -1.01082 1.01033 -1.01177 1.11951 3.14066 1.00875 3.14003 -1.12201 -1.11446 3.07620 0.96738 3.05227 0.95974 -1.14908 1.04811 -1.04442 3.12994 3.14040 -1.01141 1.00934 1.00948 3.14086 -1.12157 -1.01173 1.11964 3.14040 -3.14032 1.01218 -1.01044 1.01118 -1.11951 3.14106 -1.00910 -3.13979 1.12078 3.14087 1.00873 -1.01024 -1.01017 3.14087 1.12189 1.00965 -1.12249 -3.14146 0.00726 2.08499 -2.06888 2.08580 -2.11966 0.00966 -2.06751 0.01022 2.13953 -3.12638 0.00597 1.02837 -2.12247 -1.00150 2.13084 3.11600 -0.01811 0.98778 -2.14634 -1.04083 2.10825 -3.13904 1.04594 -1.04061 -1.01138 -3.10958 1.08706 1.01588 -1.08232 3.11432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.002212 0.000475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.047194e-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 R39 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 15 15 15 16 16 16 13 14 8 13 14 5 6 17 18 7 19 20 8 21 22 9 23 24 25 26 10 27 28 15 29 30 12 13 31 32 14 33 34 16 35 36 37 38 39 1.2545 1.2539 1.4773 1.4147 1.4167 1.5452 1.5442 1.1093 1.109 1.5452 1.1104 1.1104 1.546 1.1089 1.107 1.5455 1.1101 1.1103 1.1049 1.105 1.5453 1.1104 1.1104 1.546 1.1104 1.1103 1.5472 1.5338 1.1035 1.1034 1.5341 1.1033 1.1035 1.544 1.1093 1.1094 1.1057 1.1066 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 8 8 13 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 3 3 3 6 6 25 7 7 7 10 10 27 9 9 9 15 15 29 12 12 12 13 13 31 11 11 11 14 14 33 1 1 3 2 2 3 10 10 10 16 16 35 15 15 15 37 37 38 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 14 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 15 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 3 11 11 3 12 12 16 35 36 35 36 36 37 38 39 38 39 39 123.0339 123.6921 113.2594 112.5178 109.0831 109.6583 109.7974 109.5272 106.0499 113.2793 109.2881 109.3434 109.217 109.2771 106.1908 114.2833 109.3436 110.293 107.1047 108.9981 106.4863 113.2236 109.2854 109.3118 109.3213 109.2819 106.1741 113.0087 107.3925 106.4202 109.8369 110.7259 109.3135 113.4184 109.2661 109.2458 109.2317 109.2304 106.1947 113.2853 109.3666 109.3361 109.2154 109.1975 106.1944 105.4002 113.3313 113.2205 108.9787 108.8552 106.944 105.503 113.3099 113.2397 108.8972 108.8551 106.9217 124.387 127.6293 107.9814 124.6252 127.5332 107.8402 113.035 109.1048 109.1462 109.5621 109.5349 106.2291 111.5618 110.9782 110.9802 107.7855 107.7956 107.567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 13 13 13 14 14 14 8 8 14 14 8 8 13 13 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 13 13 13 31 31 31 32 32 32 12 12 31 31 32 32 11 11 33 33 34 34 10 10 10 35 35 35 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 8 8 8 8 8 8 13 13 13 13 14 14 14 14 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 10 10 10 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 6 25 26 6 25 26 1 11 1 11 2 12 2 12 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,15,10,9,7,5,4,6,11,12,8,13,14,3,1,2/E:(9,10)(12,13)(15,16)/CRV:12.3,13.3,15.1,16.1/rA:39O1O1NCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s9;;s11;s1s3s11;s2s3s12;s10;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620699 0.000000 2.339729 2.340842 0.000000 4.600442 3.344920 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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|39 H 1S|2S 1.13247 0.85921 0.97431 0.83807 1.08429 1.14878 1.16767 0.36168 0.26380 0.35988 1.13246 0.85920 0.97333 0.84294 1.04416 1.28031 1.07713 0.31984 0.39303 0.26532 1.15918 0.83094 0.83617 0.64776 1.08547 0.99965 1.03477 0.32385 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0.66931 0.90220 0.89760 0.92288 0.18519 0.17607 0.23197 0.52104 0.28369 0.51753 0.26971 0.51931 0.28227 0.51944 0.28003 0.51713 0.27009 0.51739 0.25400 0.51895 0.27593 0.51927 0.28117 0.51358 0.23819 0.51292 0.24444 0.51940 0.28235 0.51923 0.28204 0.51910 0.28884 0.51906 0.28686 0.51174 0.22368 0.51159 0.22206 0.51157 0.22160 0.51200 0.22071 0.51960 0.28089 0.51970 0.28175 0.51604 0.26678 0.51568 0.27325 0.51562 0.27276 0.0074 -0.8724 0.6493 1.0875 -98.4880 -101.5394 -102.5498 -11.0518 -1.4454 -11.8332 2.3711 -0.6804 -1.6907 -11.0518 -1.4454 -11.8332 103.2092 -1.6688 1.6392 23.0002 -48.5044 -21.2445 7.2543 2.5450 0.9264 -31.4469 -9089.0210 -934.1137 -546.7543 -350.9729 -61.5230 -49.9803 -16.9280 18.6387 -9.4863 -1700.5722 -1630.6730 -261.0316 -99.0365 -2.3359 -15.0488 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 0 202.1445999999999 AuxInfo=1/0/N:16,15,10,9,7,5,4,6,11,12,8,13,14,3,1,2/E:(9,10)(12,13)(15,16)/CRV:12.3,13.3,15.1,16.1/rA:39O1O1NCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s9;;s11;s1s3s11;s2s3s12;s10;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.687798 0.000000 2.362167 2.365987 0.000000 4.461730 3.645426 3.122894 0.000000 5.456065 5.132477 4.550264 1.545229 0.000000 3.425000 3.861677 2.521521 1.544217 2.569047 0.000000 6.679876 5.614784 5.553042 2.581210 1.545194 3.955587 0.000000 2.935573 2.955271 1.477296 2.595852 3.965721 1.546030 5.176573 0.000000 7.818612 7.158491 6.960275 3.963657 2.580578 5.149587 1.545461 6.514771 0.000000 9.093766 7.947027 8.080496 5.164722 3.964957 6.500288 2.583515 7.759869 1.545254 0.000000 2.505184 3.678008 2.386080 4.958594 6.168626 4.579017 6.957802 3.811883 8.278225 9.253389 0.000000 3.677400 2.503880 2.385855 4.727810 6.070142 4.688530 6.633124 3.815366 8.071678 8.890747 1.547192 0.000000 1.254541 3.557914 1.414662 4.031651 5.242052 3.293777 6.292591 2.542086 7.581163 8.735749 1.533771 2.450841 0.000000 3.557607 1.253854 1.416714 3.591382 5.072075 3.526756 5.741465 2.551759 7.242456 8.149869 2.452792 1.534119 2.364576 0.000000 10.288660 9.462883 9.463794 6.510213 5.162530 7.731510 3.966318 9.083661 2.581959 1.545959 10.602414 10.338013 10.042351 9.621785 0.000000 11.575640 10.392251 10.628811 7.741933 6.505748 9.060858 5.160727 10.336972 3.961101 2.577213 11.664484 11.283192 11.236154 10.634524 1.544023 0.000000 4.215240 3.231497 2.814545 1.109288 2.176941 2.185288 2.803981 2.855174 4.246322 5.277626 4.233431 3.931177 3.590955 3.030800 6.685013 7.816514 0.000000 5.189896 3.305394 3.450792 1.108960 2.184140 2.181560 2.817098 2.815123 4.259157 5.291173 5.458054 4.945654 4.613680 3.632131 6.698033 7.829548 1.772153 0.000000 5.964493 5.727240 5.116063 2.180424 1.110396 2.797915 2.179470 4.236215 2.808584 4.250778 6.955221 6.883585 5.873179 5.750317 5.278232 6.682571 3.093383 2.539087 0.000000 5.126507 5.681783 4.701971 2.181117 1.110366 2.793087 2.180227 4.254355 2.808026 4.251793 6.033416 6.189046 5.098726 5.385137 5.278846 6.684252 2.535933 3.098814 1.775802 0.000000 4.187030 4.627075 3.441465 2.179141 2.795117 1.108899 4.240840 2.151357 5.263530 6.674995 5.594186 5.704237 4.227037 4.450199 7.805127 9.184923 3.098320 2.539179 2.564845 3.112465 0.000000 2.860187 4.556386 2.773600 2.189902 2.816393 1.106961 4.257906 2.174814 5.283828 6.693575 4.381604 4.828177 3.047325 3.951726 7.825712 9.204497 2.546755 3.102388 3.141826 2.583698 1.775308 0.000000 7.191600 5.403807 5.748471 2.810008 2.180103 4.248349 1.110054 5.294546 2.180802 2.812580 7.326594 6.794143 6.685221 5.771176 4.255017 5.278871 3.126739 2.589906 2.534697 3.095762 4.439599 4.794668 0.000000 6.513962 5.353974 5.382814 2.810158 2.180599 4.245523 1.110262 5.308954 2.180447 2.813497 6.457567 6.088280 6.016194 5.406245 4.255893 5.280611 2.575556 3.139495 3.095664 2.537165 4.777531 4.449820 1.775252 0.000000 2.723979 3.823736 2.092605 3.537575 4.749273 2.184107 6.084457 1.104891 7.329102 8.653490 4.123469 4.402084 2.712517 3.313859 9.910734 11.222972 3.868442 3.807708 4.873645 4.910627 2.447252 2.507431 6.250564 6.279661 0.000000 3.953069 2.519254 2.079989 2.830991 4.263667 2.195548 5.303801 1.105009 6.704848 7.849307 4.433043 4.072048 3.385159 2.601694 9.224454 10.406972 3.173981 2.598150 4.443153 4.796362 2.533165 3.099223 5.187748 5.492744 1.802618 0.000000 7.590867 7.560197 7.058773 4.251254 2.809443 5.264367 2.180376 6.693394 1.110442 2.179748 8.175750 8.159134 7.481016 7.463087 2.809857 4.249497 4.439525 4.792264 3.133071 2.579267 5.438779 5.162943 3.096254 2.535654 7.433875 7.054641 0.000000 8.178849 7.595635 7.340881 4.250372 2.807729 5.265385 2.180071 6.681015 1.110386 2.179690 8.877969 8.698658 8.028303 7.731444 2.809256 4.248590 4.780145 4.451072 2.578020 3.128888 5.142784 5.461584 2.536957 3.095843 7.408111 6.819050 1.775901 0.000000 8.976741 7.768322 7.968410 5.286455 4.256331 6.684508 2.814614 7.852697 2.181447 1.110375 8.887256 8.495636 8.542859 7.920957 2.180105 2.804005 5.163540 5.472880 4.788576 4.448832 7.031852 6.821199 3.137236 2.587986 8.795830 7.981877 2.536589 3.096422 0.000000 9.478425 7.802075 8.218601 5.285008 4.254527 6.684585 2.813698 7.841398 2.181014 1.110324 9.536508 9.014319 9.025253 8.173548 2.179834 2.803362 5.458436 5.176001 4.444663 4.787856 6.804809 7.049244 2.586101 3.138199 8.773324 7.773686 3.096160 2.536235 1.775794 0.000000 2.841531 4.411396 3.129883 5.166095 6.174088 4.938160 6.864815 4.481773 8.075201 8.997268 1.103462 2.227947 2.161229 3.227897 10.281285 11.314144 4.330413 5.805374 7.050614 5.887895 5.997155 4.564072 7.361737 6.256788 4.849281 5.196640 7.856198 8.761620 8.546176 9.384579 0.000000 2.830997 4.392983 3.132066 5.954139 7.189101 5.412415 8.037473 4.481131 9.353300 10.351211 1.103391 2.226530 2.159580 3.219626 11.691744 12.763369 5.294545 6.421926 7.923162 7.030708 6.355894 5.185343 8.394887 7.557977 4.572276 5.076668 9.229901 9.926595 9.987399 10.633857 1.773352 0.000000 4.402252 2.826016 3.138182 5.656778 7.059537 5.562420 7.597574 4.492993 9.067608 9.841763 2.227547 1.103283 3.225453 2.160348 11.315324 12.214851 4.918972 5.740973 7.828470 7.241098 6.513128 5.776486 7.664857 7.062623 4.969685 4.587670 9.207285 9.677134 9.438478 9.896634 2.997538 2.418822 0.000000 4.401718 2.841872 3.123484 4.806249 6.009746 5.087888 6.332514 4.479510 7.731671 8.396730 2.226879 1.103538 3.218666 2.159991 9.842031 10.683584 3.849234 5.027058 6.930182 6.125895 6.148844 5.213338 6.504697 5.638607 5.212586 4.705335 7.819742 8.465944 7.889949 8.530143 2.419666 3.001422 1.773070 0.000000 10.560082 9.792946 9.742120 6.683788 5.275032 7.804182 4.249525 9.198599 2.806637 2.177900 11.072175 10.829826 10.379084 9.990136 1.109340 2.182123 7.031409 6.816912 5.154652 5.451734 7.719384 7.941952 4.443871 4.785674 9.964274 9.302823 3.129495 2.576636 3.093490 2.533267 10.824078 12.150346 11.804586 10.424164 0.000000 10.113863 9.767249 9.533444 6.686204 5.277775 7.805457 4.251266 9.209554 2.808082 2.178447 10.519770 10.403540 9.964063 9.785910 1.109352 2.181781 6.806413 7.046021 5.455044 5.158087 7.921452 7.741759 4.786400 4.445631 9.985440 9.478646 2.578833 3.130286 2.533856 3.093671 10.107517 11.590434 11.424634 9.908584 1.774592 0.000000 12.427290 11.443699 11.588913 8.671386 7.359654 9.928259 6.100330 11.257655 4.780688 3.540761 12.618107 12.299643 12.154882 11.655383 2.204856 1.105695 8.786096 8.798452 7.459598 7.461551 9.998515 10.019534 6.268020 6.270281 12.104636 11.360425 4.938036 4.936171 3.821157 3.819474 12.236365 13.711603 13.250576 11.709546 2.529902 2.530962 0.000000 11.522526 10.301632 10.586496 7.865390 6.726006 9.233749 5.321503 10.448610 4.285249 2.845275 11.417490 11.017979 11.127675 10.504468 2.198158 1.106574 7.782782 7.996556 7.072918 6.846934 9.485614 9.335481 5.501619 5.207242 11.373698 10.550260 4.473420 4.814426 2.619279 3.167295 10.998415 12.511153 11.936242 10.333237 3.108511 2.547240 1.787326 0.000000 11.917155 10.323544 10.774025 7.861616 6.722590 9.231306 5.318371 10.437224 4.283316 2.843101 11.929474 11.421393 11.501332 10.693791 2.198170 1.106556 7.979532 7.792161 6.841578 7.071280 9.315385 9.502088 5.202278 5.500068 11.353551 10.389699 4.813562 4.471662 3.164610 2.616188 11.662422 13.032732 12.300062 10.829043 2.549290 3.108317 1.787426 1.785531 0.000000 1.0024580 0.1404973 0.1364879 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= 196 196 196 196 196 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 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= 10153 NPrTT= 50491 LenC2= 8436 LenP2D= 26744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.47D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -712.973091888934 -712.884714972886 0.088376916048 -713.307955005284 -0.423240032398 -713.335687777950 -0.027732772666 -713.435918087184 -0.100230309234 -713.463467705270 -0.027549618086 -713.465143404445 -0.001675699175 -713.465147232629 -0.000003828184 -713.465150699387 -0.000003466758 -713.465123218573 0.000027480814 -713.465123309622 -0.000000091049 -713.465123369143 -0.000000059521 -713.465123483364 -0.000000114222 -713.465123488759 -0.000000005395 -713.465123489103 -0.000000000344 -713.465123489146 -0.000000000043 -713.465123489180 -0.000000000034 -713.465123489 17 7.109645157078e+02 -3.829449020289e+03 1.321120850715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 402653184 MDV= 175201596 LenX= 175201596 LenY= 175158719 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.92088347e-03 -3.43234493e-01 2.55446724e-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 7 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 1 0.007629209 0.047705122 0.013366464 -0.025276099 -0.007421082 -0.042416264 -0.001205816 0.007626182 -0.006986645 0.002738472 0.003874554 -0.001113381 0.005339206 -0.005739025 -0.003773768 -0.007877000 0.001031442 0.004805995 -0.001508919 0.010621448 0.003508323 -0.005803391 0.015456814 -0.011051355 -0.000977024 -0.009236238 -0.002441450 -0.004283674 0.003823242 0.001775339 0.003448155 -0.012442148 0.004625878 0.006235407 -0.007623125 0.009519478 0.005102454 -0.024739834 0.007909660 0.012218601 -0.014036132 0.018207272 0.002089538 0.001237871 0.000100632 -0.002749580 -0.001092280 0.000049110 0.002166191 -0.007438049 0.002721288 -0.000193704 -0.004265423 -0.006129300 -0.002743709 0.006954339 -0.003624278 -0.000207021 0.003376617 0.007615351 -0.000690870 0.006302341 -0.003939709 0.001886448 0.003669892 0.006208040 0.000032121 -0.003114346 -0.006939918 0.001938022 -0.006689088 0.003713140 0.005463123 0.003351407 0.001337058 0.000410417 -0.004413048 -0.005411446 0.000415766 0.003569505 0.007309102 -0.001962605 0.006721670 -0.003949463 0.002364754 -0.006821951 0.004132798 0.000181354 -0.003623343 -0.007432435 0.002166550 0.002185313 0.007101263 0.005285161 0.002389987 0.004929281 -0.000109927 -0.006452834 -0.004105133 -0.003313963 -0.006637309 -0.001939476 -0.001176656 0.007263490 -0.003964927 0.001072812 0.004535624 0.007087489 -0.007575305 0.000494433 0.001657875 0.000822913 -0.006509501 0.003982328 -0.001351411 -0.003896537 -0.006444216 0.047705122 0.008832438 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -713.479278877795 -713.479291521000 -0.000012643205 -713.479291551682 -0.000000030682 -713.479291556901 -0.000000005219 -713.479291601349 -0.000000044447 -713.479291601804 -0.000000000455 -713.479291601856 -0.000000000052 -713.479291601864 -0.000000000008 -713.479291602 8 7.098166349080e+02 -3.789533547354e+03 1.301933711291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 402653184 MDV= 175201596 LenX= 175201596 LenY= 175158719 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= 21321 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 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 -18.762367 -18.762060 -14.060591 -10.023614 -10.022984 -9.941225 -9.930999 -9.930688 -9.898110 -9.888793 -9.886600 -9.885089 -9.884262 -9.883328 -9.882607 -9.876825 -0.983945 -0.964938 -0.882298 -0.758375 -0.727789 -0.710475 -0.684461 -0.651261 -0.639437 -0.611238 -0.573021 -0.566881 -0.530883 -0.511047 -0.507352 -0.487887 -0.461308 -0.432519 -0.423279 -0.419642 -0.408972 -0.400552 -0.389994 -0.381159 -0.378879 -0.372918 -0.367895 -0.362480 -0.361066 -0.355165 -0.348087 -0.337457 -0.326866 -0.311688 -0.309555 -0.305913 -0.298919 -0.285672 -0.284803 -0.275320 -0.273516 -0.269302 -0.259715 -0.241953 -0.237226 -0.216796 -0.071725 -0.024846 0.065415 0.084034 0.084583 0.089931 0.091196 0.094404 0.099834 0.107466 0.118731 0.124238 0.126163 0.132765 0.135366 0.139697 0.145223 0.156019 0.159158 0.160012 0.165029 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22.540249 22.562314 22.576650 22.607491 22.635500 22.643588 22.659373 22.675423 22.689556 22.695584 31.470410 41.531061 41.544598 29.117069 29.117177 22.044195 15.957533 15.957526 15.958247 15.956132 15.955649 15.957565 15.957980 15.958004 15.958941 15.958156 15.958183 15.958235 15.957733 2.373736 2.653869 2.240278 1.416134 1.339266 1.377735 1.415355 1.436544 1.794202 1.454310 1.569802 1.515078 1.407826 1.210279 1.229685 1.332448 1.024072 1.341180 1.242732 1.338140 1.206184 1.146939 1.418732 1.200312 1.279260 1.130693 1.205297 1.727137 2.187862 1.139895 1.380882 1.097436 1.160845 1.424278 1.428985 1.242277 1.243726 1.200783 1.099829 1.171942 1.053447 1.008375 1.598423 2.047065 2.256868 2.409847 2.189826 2.070357 1.291105 0.984332 1.176955 1.235017 1.031190 0.968215 1.462741 1.136169 1.268159 1.128345 1.299850 1.340476 1.367654 1.275756 1.094894 1.298611 1.236753 1.299995 1.217979 1.077512 1.160611 0.944259 1.356412 1.541620 1.243469 1.216131 1.176238 1.185041 1.202770 1.244274 1.372641 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105.844171 105.844056 7.098166349080D+02 PT2118.100S 2017-07-18T10:09:08.000+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 N 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 H -0.190150 -0.187724 -0.111913 -0.356887 -0.396221 -0.388771 -0.394636 -0.427349 -0.390236 -0.361376 -0.523140 -0.531280 0.147302 0.153043 -0.370141 -0.700522 0.195267 0.212754 0.198415 0.200531 0.212787 0.228612 0.205117 0.199554 0.248228 0.242642 0.198247 0.198728 0.192064 0.194081 0.264579 0.266353 0.266829 0.267282 0.199507 0.198549 0.217177 0.211074 0.211622 0.00000 -9.94122 -9.93100 -9.93069 -9.89811 -9.88879 -9.88660 -9.88509 -9.88426 -9.88333 -9.88261 -9.87683 -0.98394 -0.96494 -0.88230 -0.75838 -0.72779 -0.71047 -0.68446 -0.65126 -0.63944 -0.61124 -0.57302 -0.56688 -0.53088 -0.51105 -0.50735 -0.48789 -0.46131 -0.43252 -0.42328 -0.41964 -0.40897 -0.40055 -0.38999 -0.38116 -0.37888 -0.37292 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190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -18.76237 -18.76206 -14.06059 -10.02361 -10.02298 -9.94122 -9.93100 -9.93069 -9.89811 -9.88879 -9.88660 -9.88509 -9.88426 -9.88333 -9.88261 -9.87683 -0.98394 -0.96494 -0.88230 -0.75838 -0.72779 -0.71047 -0.68446 -0.65126 -0.63944 -0.61124 -0.57302 -0.56688 -0.53088 -0.51105 -0.50735 -0.48789 -0.46131 -0.43252 -0.42328 -0.41964 -0.40897 -0.40055 -0.38999 -0.38116 -0.37888 -0.37292 -0.36790 -0.36248 -0.36107 -0.35516 -0.34809 -0.33746 -0.32687 -0.31169 -0.30956 -0.30591 -0.29892 -0.28567 -0.28480 -0.27532 -0.27352 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0.19277 0.24121 0.06593 0.06589 0.22101 -0.04859 -0.11134 0.21699 0.01177 -0.03904 0.09530 0.15304 -0.48796 0.54915 -0.17129 -0.87210 0.24652 0.67921 0.17464 0.55367 0.01317 -0.66313 -0.26290 0.32217 -0.06453 0.06216 0.22705 -0.39956 1.23668 -1.19747 -0.99421 -0.34490 0.40272 0.50334 -0.16073 0.19549 -0.37933 0.29600 -0.03873 0.13320 -0.02309 0.11326 -0.29086 -0.34164 -0.18266 0.07815 0.04851 -0.07619 0.04188 0.00650 -0.00200 -0.00455 0.00090 -0.04215 0.04562 -0.00444 -0.05576 -0.07871 -0.08407 0.03354 -0.06026 0.02093 -0.00770 0.00366 -0.00050 0.00056 0.00006 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|39 H 1S|2S 1.13253 0.85916 0.97693 0.85499 1.07712 1.10160 1.19545 0.38059 0.25947 0.37655 1.13253 0.85915 0.97685 0.85556 1.04098 1.27967 1.05370 0.35019 0.41217 0.25111 1.15929 0.83092 0.83513 0.68793 1.07953 0.98360 1.00573 0.36964 0.08287 0.13261 1.17429 0.81423 0.72349 0.61891 0.85972 0.88128 0.91636 0.04444 0.12234 0.19947 1.17431 0.81420 0.72277 0.62443 0.86113 0.88136 0.90966 0.05130 0.14518 0.18987 1.17429 0.81421 0.72432 0.62566 0.84487 0.88966 0.92523 0.03125 0.14920 0.20257 1.17431 0.81421 0.72350 0.61941 0.86182 0.87941 0.91035 0.05848 0.14324 0.19908 1.17431 0.81422 0.73246 0.65762 0.90057 0.83983 0.89709 0.11558 0.10528 0.15789 1.17431 0.81422 0.72396 0.61746 0.86212 0.88055 0.90853 0.05638 0.14255 0.19055 1.17432 0.81424 0.72486 0.61193 0.86130 0.87929 0.90864 0.04763 0.14219 0.18952 1.17422 0.81423 0.72466 0.65073 0.93719 0.84351 0.91336 0.23176 0.06509 0.15318 1.17422 0.81423 0.72490 0.64895 0.92398 0.90941 0.86006 0.21978 0.14655 0.08734 1.17460 0.81413 0.79726 0.24576 0.74744 0.90449 0.81479 0.15249 0.05855 0.11412 1.17461 0.81412 0.79779 0.24017 0.75692 0.84455 0.86272 0.14303 0.11326 0.07436 1.17431 0.81428 0.72453 0.60681 0.85655 0.88123 0.91080 0.06233 0.13512 0.19014 1.17427 0.81436 0.72497 0.68415 0.89233 0.89060 0.91555 0.18439 0.18332 0.23248 0.51449 0.29329 0.51278 0.28242 0.51360 0.29579 0.51358 0.29394 0.51214 0.28083 0.51218 0.25172 0.51354 0.29123 0.51371 0.29542 0.51062 0.24726 0.50823 0.25217 0.51364 0.29722 0.51361 0.29705 0.51353 0.29904 0.51347 0.29781 0.50709 0.23165 0.50696 0.22970 0.50698 0.22891 0.50712 0.22953 0.51416 0.29096 0.51418 0.29117 0.51141 0.27357 0.51095 0.27958 0.51092 0.27908 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 N 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 H -0.214397 -0.211915 -0.167238 -0.354541 -0.374205 -0.381254 -0.383799 -0.394858 -0.370637 -0.353915 -0.507940 -0.509432 0.176374 0.178471 -0.356086 -0.696403 0.192217 0.204799 0.190610 0.192475 0.207031 0.236098 0.195236 0.190870 0.242112 0.239604 0.189140 0.189334 0.187435 0.188721 0.261264 0.263341 0.264114 0.263353 0.194873 0.194645 0.215023 0.209472 0.210010 0.00000 6.02000694e-02 -4.37690352e-01 3.59230805e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1530 -1.1125 0.9131 1.4473 -95.4221 -101.3156 -104.7270 -10.0482 1.4110 -12.8701 5.0661 -0.8274 -4.2388 -10.0482 1.4110 -12.8701 119.8364 -4.5721 5.3865 20.9090 -43.7641 -4.7237 1.2737 3.1802 1.1004 -36.2694 -9280.3881 -921.8845 -635.8998 -260.2927 42.0598 -10.4763 -32.5637 65.4549 -31.6315 -1751.0173 -1717.0398 -281.7145 -117.1040 11.6482 3.9776 0 -713.4792916 7.288E-9 1.4E-5 3.7665237,-0.6151146,-3.1514091,-7.4705935,1.0490628,-9.5685837 C01 [X(C13H23N1O2)] 0.0602001 -0.4376904 0.3592308 @ -0.000000909 0.000028383 0.000020185 -0.000005732 0.000017013 -0.000018845 0.000014485 0.000059222 -0.000017501 -0.000001829 0.000014832 0.000007179 -0.000000127 -0.000012453 -0.000000934 -0.000029923 -0.000005219 0.000023125 -0.000010310 0.000023795 0.000008797 0.000015998 -0.000004430 -0.000001376 0.000011022 -0.000015225 -0.000008463 -0.000008699 0.000005080 -0.000001500 -0.000022735 -0.000021765 -0.000029028 0.000005348 0.000041838 0.000015735 -0.000002829 -0.000059788 0.000005094 0.000009697 -0.000057660 0.000016657 0.000002893 -0.000007941 -0.000009073 -0.000002126 0.000007226 -0.000004518 -0.000000445 -0.000000658 -0.000005470 0.000004588 0.000003929 0.000005853 0.000002172 0.000004390 0.000011616 0.000000821 0.000000430 0.000005833 0.000008290 0.000001968 0.000008216 -0.000000123 -0.000002704 0.000004387 0.000002771 0.000003707 -0.000003730 -0.000000855 -0.000006510 -0.000007229 -0.000002533 0.000000592 0.000019237 0.000001665 0.000005464 0.000011603 0.000001407 0.000002534 0.000002319 -0.000002534 0.000004979 0.000007458 -0.000000531 -0.000001517 -0.000010112 0.000002889 0.000002208 -0.000004738 0.000002890 -0.000009808 0.000000127 0.000002213 -0.000010711 -0.000004558 -0.000000360 -0.000005446 -0.000005983 -0.000002538 -0.000003478 -0.000007123 0.000000318 0.000001763 0.000002734 -0.000000056 -0.000003845 -0.000003965 0.000001785 -0.000002726 -0.000009815 0.000000008 -0.000001214 -0.000012199 0.000003931 0.000003744 -0.000009996 202.1445999999999 AuxInfo=1/0/N:16,15,10,9,7,5,4,6,11,12,8,13,14,3,1,2/E:(9,10)(12,13)(15,16)/CRV:12.3,13.3,15.1,16.1/rA:39O1O1NCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s9;;s11;s1s3s11;s2s3s12;s10;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000125125 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,15,10,9,7,5,4,6,11,12,8,13,14,3,1,2/E:(9,10)(12,13)(15,16)/CRV:12.3,13.3,15.1,16.1/rA:39O1O1NCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s9;;s11;s1s3s11;s2s3s12;s10;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26537.inp" -scrdir="/scratch/" chk=000125125-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000125125 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 14 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 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 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| 0.000079 0.000016 0.043763 0.013256 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.394747e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1064.3039472632 206 476 206 62 62 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 0 202.1445999999999 AuxInfo=1/0/N:16,15,10,9,7,5,4,6,11,12,8,13,14,3,1,2/E:(9,10)(12,13)(15,16)/CRV:12.3,13.3,15.1,16.1/rA:39O1O1NCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s9;;s11;s1s3s11;s2s3s12;s10;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.687799 0.000000 2.362167 2.365987 0.000000 4.461730 3.645426 3.122894 0.000000 5.456065 5.132477 4.550264 1.545229 0.000000 3.425000 3.861677 2.521521 1.544217 2.569048 0.000000 6.679876 5.614784 5.553042 2.581210 1.545194 3.955587 0.000000 2.935573 2.955271 1.477295 2.595852 3.965721 1.546029 5.176573 0.000000 7.818612 7.158491 6.960275 3.963657 2.580578 5.149587 1.545461 6.514771 0.000000 9.093766 7.947027 8.080496 5.164722 3.964957 6.500288 2.583516 7.759870 1.545254 0.000000 2.505184 3.678007 2.386079 4.958593 6.168625 4.579016 6.957801 3.811882 8.278225 9.253389 0.000000 3.677401 2.503880 2.385854 4.727810 6.070141 4.688529 6.633124 3.815366 8.071678 8.890747 1.547191 0.000000 1.254542 3.557914 1.414662 4.031651 5.242052 3.293777 6.292591 2.542086 7.581163 8.735749 1.533770 2.450841 0.000000 3.557607 1.253854 1.416714 3.591382 5.072074 3.526756 5.741464 2.551759 7.242456 8.149868 2.452791 1.534119 2.364576 0.000000 10.288660 9.462882 9.463794 6.510213 5.162530 7.731511 3.966318 9.083661 2.581959 1.545959 10.602413 10.338013 10.042351 9.621784 0.000000 11.575640 10.392251 10.628811 7.741933 6.505748 9.060858 5.160727 10.336972 3.961101 2.577213 11.664484 11.283192 11.236154 10.634524 1.544023 0.000000 4.215240 3.231498 2.814546 1.109289 2.176940 2.185288 2.803980 2.855175 4.246321 5.277626 4.233431 3.931177 3.590955 3.030800 6.685013 7.816514 0.000000 5.189896 3.305393 3.450791 1.108960 2.184140 2.181559 2.817099 2.815122 4.259157 5.291173 5.458052 4.945654 4.613679 3.632130 6.698033 7.829549 1.772152 0.000000 5.964493 5.727240 5.116064 2.180423 1.110397 2.797916 2.179470 4.236215 2.808584 4.250778 6.955220 6.883585 5.873179 5.750317 5.278232 6.682570 3.093383 2.539087 0.000000 5.126507 5.681783 4.701971 2.181117 1.110366 2.793088 2.180227 4.254355 2.808026 4.251793 6.033416 6.189046 5.098726 5.385136 5.278846 6.684253 2.535932 3.098814 1.775802 0.000000 4.187030 4.627074 3.441465 2.179140 2.795117 1.108898 4.240839 2.151357 5.263530 6.674995 5.594185 5.704236 4.227036 4.450198 7.805127 9.184923 3.098319 2.539179 2.564845 3.112464 0.000000 2.860187 4.556386 2.773601 2.189902 2.816393 1.106961 4.257905 2.174814 5.283827 6.693574 4.381604 4.828177 3.047326 3.951726 7.825712 9.204497 2.546755 3.102387 3.141826 2.583698 1.775307 0.000000 7.191600 5.403807 5.748471 2.810009 2.180103 4.248349 1.110055 5.294546 2.180802 2.812580 7.326593 6.794143 6.685221 5.771176 4.255017 5.278871 3.126739 2.589906 2.534697 3.095763 4.439599 4.794668 0.000000 6.513962 5.353974 5.382813 2.810158 2.180598 4.245522 1.110262 5.308953 2.180446 2.813497 6.457566 6.088280 6.016193 5.406244 4.255893 5.280611 2.575556 3.139495 3.095663 2.537165 4.777530 4.449819 1.775252 0.000000 2.723980 3.823736 2.092606 3.537575 4.749273 2.184107 6.084457 1.104891 7.329102 8.653490 4.123469 4.402084 2.712517 3.313860 9.910733 11.222972 3.868442 3.807708 4.873645 4.910627 2.447251 2.507431 6.250563 6.279661 0.000000 3.953069 2.519253 2.079989 2.830991 4.263667 2.195548 5.303801 1.105009 6.704848 7.849308 4.433042 4.072047 3.385159 2.601694 9.224454 10.406973 3.173981 2.598150 4.443153 4.796362 2.533165 3.099223 5.187748 5.492744 1.802618 0.000000 7.590866 7.560197 7.058773 4.251254 2.809442 5.264367 2.180375 6.693394 1.110442 2.179749 8.175750 8.159133 7.481016 7.463086 2.809858 4.249498 4.439524 4.792263 3.133070 2.579266 5.438779 5.162942 3.096253 2.535654 7.433875 7.054640 0.000000 8.178849 7.595635 7.340881 4.250372 2.807729 5.265385 2.180071 6.681015 1.110387 2.179691 8.877968 8.698657 8.028303 7.731443 2.809257 4.248591 4.780145 4.451072 2.578019 3.128887 5.142783 5.461583 2.536957 3.095843 7.408110 6.819050 1.775900 0.000000 8.976741 7.768322 7.968410 5.286456 4.256332 6.684508 2.814615 7.852697 2.181447 1.110375 8.887255 8.495636 8.542859 7.920957 2.180105 2.804004 5.163540 5.472880 4.788576 4.448833 7.031852 6.821199 3.137237 2.587987 8.795830 7.981878 2.536590 3.096423 0.000000 9.478426 7.802076 8.218602 5.285009 4.254527 6.684586 2.813699 7.841398 2.181013 1.110324 9.536508 9.014320 9.025253 8.173548 2.179834 2.803361 5.458436 5.176002 4.444663 4.787856 6.804809 7.049244 2.586102 3.138200 8.773324 7.773687 3.096160 2.536236 1.775793 0.000000 2.841531 4.411397 3.129882 5.166095 6.174088 4.938159 6.864815 4.481772 8.075201 8.997268 1.103462 2.227947 2.161229 3.227896 10.281285 11.314145 4.330413 5.805374 7.050614 5.887895 5.997155 4.564073 7.361738 6.256788 4.849282 5.196639 7.856198 8.761620 8.546176 9.384580 0.000000 2.830997 4.392983 3.132066 5.954139 7.189101 5.412415 8.037473 4.481130 9.353300 10.351211 1.103392 2.226530 2.159579 3.219627 11.691744 12.763370 5.294545 6.421926 7.923162 7.030708 6.355894 5.185343 8.394888 7.557977 4.572276 5.076667 9.229901 9.926595 9.987400 10.633858 1.773352 0.000000 4.402253 2.826016 3.138181 5.656777 7.059536 5.562420 7.597573 4.492992 9.067607 9.841763 2.227547 1.103283 3.225453 2.160348 11.315323 12.214851 4.918973 5.740972 7.828470 7.241097 6.513127 5.776486 7.664856 7.062622 4.969685 4.587670 9.207284 9.677133 9.438478 9.896634 2.997538 2.418822 0.000000 4.401718 2.841872 3.123484 4.806249 6.009746 5.087888 6.332514 4.479509 7.731670 8.396730 2.226879 1.103538 3.218665 2.159990 9.842031 10.683584 3.849234 5.027057 6.930182 6.125895 6.148843 5.213338 6.504697 5.638607 5.212586 4.705334 7.819742 8.465944 7.889949 8.530143 2.419666 3.001422 1.773070 0.000000 10.560082 9.792946 9.742120 6.683788 5.275032 7.804183 4.249525 9.198600 2.806637 2.177900 11.072175 10.829826 10.379084 9.990136 1.109340 2.182122 7.031408 6.816912 5.154652 5.451734 7.719384 7.941952 4.443871 4.785674 9.964274 9.302823 3.129495 2.576637 3.093490 2.533266 10.824078 12.150346 11.804586 10.424164 0.000000 10.113864 9.767249 9.533445 6.686205 5.277775 7.805458 4.251267 9.209555 2.808082 2.178447 10.519770 10.403541 9.964063 9.785909 1.109352 2.181781 6.806413 7.046021 5.455044 5.158088 7.921452 7.741759 4.786400 4.445632 9.985440 9.478646 2.578833 3.130286 2.533856 3.093670 10.107517 11.590435 11.424634 9.908584 1.774591 0.000000 12.427290 11.443699 11.588913 8.671386 7.359654 9.928259 6.100330 11.257655 4.780688 3.540761 12.618107 12.299643 12.154882 11.655382 2.204856 1.105695 8.786095 8.798452 7.459598 7.461551 9.998515 10.019533 6.268020 6.270281 12.104636 11.360425 4.938036 4.936172 3.821157 3.819473 12.236365 13.711603 13.250576 11.709545 2.529902 2.530962 0.000000 11.522526 10.301632 10.586495 7.865390 6.726006 9.233749 5.321503 10.448610 4.285248 2.845274 11.417489 11.017979 11.127675 10.504467 2.198157 1.106574 7.782781 7.996556 7.072917 6.846934 9.485614 9.335480 5.501619 5.207242 11.373697 10.550260 4.473420 4.814426 2.619279 3.167294 10.998414 12.511153 11.936241 10.333237 3.108510 2.547240 1.787325 0.000000 11.917155 10.323543 10.774025 7.861616 6.722590 9.231306 5.318371 10.437224 4.283315 2.843100 11.929473 11.421393 11.501332 10.693790 2.198170 1.106556 7.979531 7.792161 6.841578 7.071280 9.315385 9.502087 5.202278 5.500069 11.353551 10.389699 4.813562 4.471662 3.164609 2.616187 11.662422 13.032732 12.300061 10.829043 2.549290 3.108317 1.787426 1.785530 0.000000 C13H23NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,15,10,9,7,5,4,6,11,12,8,13,14,3,1,2/E:(9,10)(12,13)(15,16)/CRV:12.3,13.3,15.1,16.1/rA:39O1O1NCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s9;;s11;s1s3s11;s2s3s12;s10;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0024581 0.1404973 0.1364879 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= 10153 NPrTT= 50491 LenC2= 8436 LenP2D= 26744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.47D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -713.004765622280 -712.829516423088 0.175249199193 -713.311774539260 -0.482258116173 -713.391482030910 -0.079707491650 -713.440300700618 -0.048818669708 -713.477464841716 -0.037164141098 -713.479204444228 -0.001739602512 -713.479237398935 -0.000032954707 -713.479250091433 -0.000012692497 -713.479253771398 -0.000003679965 -713.479295917580 -0.000042146182 -713.479296147216 -0.000000229636 -713.479296139396 0.000000007820 -713.479296155605 -0.000000016210 -713.479296158176 -0.000000002570 -713.479296158245 -0.000000000069 -713.479296158241 0.000000000005 -713.479296158254 -0.000000000013 -713.479296158 18 7.098166098922e+02 -3.789533553847e+03 1.301933700534e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886705. IVT= 148756 IEndB= 148756 NGot= 402653184 MDV= 175201248 LenX= 175201248 LenY= 175158371 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= 21321 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231749355. 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= 21321 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= 8.93D-15 1.00D-09 XBig12= 1.79D+02 6.07D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.93D-15 1.00D-09 XBig12= 4.20D+01 1.02D+00. 117 vectors produced by pass 2 Test12= 8.93D-15 1.00D-09 XBig12= 1.18D-01 3.51D-02. 117 vectors produced by pass 3 Test12= 8.93D-15 1.00D-09 XBig12= 5.77D-05 9.16D-04. 52 vectors produced by pass 4 Test12= 8.93D-15 1.00D-09 XBig12= 6.03D-09 6.53D-06. 3 vectors produced by pass 5 Test12= 8.93D-15 1.00D-09 XBig12= 3.50D-13 4.84D-08. 1 vectors produced by pass 6 Test12= 8.93D-15 1.00D-09 XBig12= 2.04D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 524 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.888 0.184 147.097 -9.070 -5.717 136.613 209.055 5.374 263.158 -27.298 -37.785 262.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2029S 2017-07-18T10:17:42.000+02:00 -18.76237 -18.76206 -14.06059 -10.02362 -10.02298 -9.94122 -9.93100 -9.93069 -9.89811 -9.88879 -9.88660 -9.88509 -9.88426 -9.88333 -9.88261 -9.87683 -0.98395 -0.96494 -0.88230 -0.75838 -0.72779 -0.71048 -0.68446 -0.65126 -0.63944 -0.61124 -0.57302 -0.56688 -0.53088 -0.51105 -0.50735 -0.48789 -0.46131 -0.43252 -0.42328 -0.41964 -0.40897 -0.40055 -0.38999 -0.38116 -0.37888 -0.37292 -0.36790 -0.36248 -0.36107 -0.35517 -0.34809 -0.33746 -0.32687 -0.31169 -0.30956 -0.30591 -0.29892 -0.28567 -0.28480 -0.27532 -0.27352 -0.26930 -0.25972 -0.24195 -0.23723 -0.21680 -0.07173 -0.02485 0.06541 0.08403 0.08458 0.08993 0.09120 0.09440 0.09983 0.10747 0.11873 0.12424 0.12616 0.13276 0.13537 0.13970 0.14522 0.15602 0.15916 0.16001 0.16503 0.16984 0.17395 0.18036 0.18401 0.18674 0.19240 0.19660 0.20081 0.20766 0.21444 0.21916 0.22521 0.23002 0.23367 0.24057 0.24206 0.24381 0.25206 0.25357 0.26208 0.26662 0.27522 0.28125 0.28901 0.30171 0.30934 0.31014 0.31541 0.32165 0.32560 0.33190 0.34034 0.35199 0.35941 0.36451 0.37149 0.37657 0.38198 0.38700 0.39513 0.41474 0.42140 0.42946 0.44775 0.46162 0.46750 0.48225 0.49470 0.49706 0.50136 0.50338 0.51571 0.52700 0.54044 0.55611 0.56158 0.56823 0.58857 0.62406 0.65630 0.68011 0.68639 0.75434 0.77712 0.78685 0.80370 0.82762 0.84370 0.84530 0.87257 0.89557 0.90404 0.92748 0.93526 0.95211 0.97338 0.98382 0.98674 0.99992 1.01851 1.02001 1.02996 1.03939 1.05544 1.05946 1.08637 1.09945 1.12019 1.12044 1.12657 1.14430 1.15825 1.17205 1.17473 1.18193 1.19611 1.19817 1.22188 1.26599 1.27644 1.34256 1.40922 1.43748 1.44747 1.54269 1.66288 1.69543 22.33981 22.44041 22.48146 22.54025 22.56231 22.57665 22.60749 22.63550 22.64359 22.65937 22.67542 22.68955 22.69558 31.47041 41.53106 41.54460 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 N 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 H -0.214398 -0.211915 -0.167232 -0.354556 -0.374208 -0.381250 -0.383804 -0.394851 -0.370640 -0.353923 -0.507936 -0.509436 0.176368 0.178469 -0.356084 -0.696412 0.192223 0.204800 0.190611 0.192477 0.207034 0.236098 0.195238 0.190873 0.242107 0.239603 0.189142 0.189335 0.187437 0.188724 0.261263 0.263340 0.264116 0.263354 0.194873 0.194645 0.215026 0.209475 0.210013 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 N C C C C C C C C C C C C C -0.214398 -0.211915 -0.167232 0.042467 0.008880 0.061882 0.002306 0.086860 0.007837 0.022239 0.016667 0.018034 0.176368 0.178469 0.033434 -0.061898 0.00000 -5.88861884e-02 4.36540266e-01 3.60835426e-01 1.66888171e+02 1.84025666e-01 1.47097225e+02 -9.07049924e+00 -5.71731765e+00 1.36613440e+02 -5.1539 -0.0005 -0.0001 0.0007 5.1626 14.6182 20.7738 31.1806 43.8143 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8158 31.0474 43.7582 45.3490 64.8751 87.2421 88.6203 94.3231 106.8350 134.1024 141.2472 150.1603 172.1164 211.6964 223.5052 266.0025 292.8182 324.2671 367.7208 430.4220 453.4334 503.0624 540.9128 545.0783 566.9822 604.5797 654.3789 674.7872 719.9466 725.2864 744.7202 788.2076 822.3700 841.0327 861.8825 887.3387 922.8576 946.8220 981.6972 999.8049 1009.9397 1010.4853 1018.0470 1029.5114 1051.9171 1072.3862 1079.5314 1083.2765 1091.9479 1121.6382 1131.7074 1141.0235 1177.6980 1191.4010 1206.9994 1218.1598 1228.9585 1249.7691 1257.6384 1264.7388 1280.2170 1284.1162 1289.3748 1291.6991 1294.7044 1297.3312 1322.3686 1336.5232 1346.2181 1354.7042 1356.5410 1362.9021 1374.3788 1388.3764 1440.2581 1451.3377 1456.7395 1459.5676 1461.3642 1463.7847 1466.1098 1472.2231 1475.5436 1478.6506 1484.9276 1489.1894 1628.0596 1694.2286 2949.8326 2950.9403 2953.3661 2959.9475 2967.0387 2968.8008 2971.2613 2982.4250 2983.2824 2989.9283 3001.1653 3011.6910 3015.6310 3026.0907 3026.5060 3035.9469 3038.1598 3051.3864 3067.5313 3070.0588 3078.1555 3080.7211 3096.1200 4.4459 5.2052 2.2699 2.2502 3.7952 1.8569 1.6212 2.8713 5.6291 1.8046 2.3176 3.2614 2.6026 5.3125 1.1357 3.4926 2.4322 4.0287 4.6254 3.0576 3.2369 2.6432 3.8619 3.6243 4.5852 2.8633 5.9305 3.4753 1.0650 1.0950 1.1705 1.2610 1.4915 1.6672 1.4850 1.9088 1.5523 2.5755 1.9396 3.1812 2.2181 2.2003 1.6582 2.2745 3.1764 2.9849 2.3027 2.2864 2.8030 2.7103 2.2645 1.2379 2.1607 1.6947 1.1133 1.3900 1.4522 1.6418 1.3457 1.3385 1.0242 1.1805 1.5083 1.0802 1.1774 1.3056 1.5088 1.8252 1.9076 1.6270 1.6724 1.4975 1.5631 1.2177 1.0752 1.0958 1.0992 1.0766 1.0748 1.0694 1.0793 1.0785 1.0448 1.0792 1.0890 1.0941 11.9869 11.3076 1.0588 1.0587 1.0592 1.0592 1.0592 1.0590 1.0368 1.0606 1.0963 1.0983 1.1006 1.0752 1.0877 1.0595 1.1019 1.0636 1.1039 1.1028 1.1007 1.0993 1.1032 1.1050 1.1016 0.0010 0.0030 0.0026 0.0027 0.0094 0.0083 0.0075 0.0151 0.0379 0.0191 0.0272 0.0433 0.0454 0.1403 0.0334 0.1456 0.1229 0.2496 0.3685 0.3338 0.3921 0.3941 0.6657 0.6344 0.8684 0.6166 1.4962 0.9323 0.3252 0.3394 0.3825 0.4616 0.5943 0.6948 0.6499 0.8855 0.7789 1.3604 1.1013 1.8736 1.3330 1.3237 1.0126 1.4203 2.0709 2.0224 1.5811 1.5808 1.9691 2.0090 1.7088 0.9496 1.7657 1.4173 0.9556 1.2153 1.2922 1.5109 1.2540 1.2615 0.9890 1.1469 1.4774 1.0619 1.1628 1.2947 1.5545 1.9209 2.0369 1.7593 1.8132 1.6389 1.7396 1.3830 1.3140 1.3600 1.3744 1.3513 1.3524 1.3500 1.3668 1.3773 1.3402 1.3902 1.4147 1.4296 18.7196 19.1234 5.4280 5.4320 5.4435 5.4678 5.4936 5.4994 5.3930 5.5585 5.7487 5.7851 5.8408 5.7462 5.8282 5.7160 5.9470 5.7757 6.0032 6.0498 6.1022 6.1044 6.1588 6.1789 6.2214 0.1291 0.1148 0.2308 0.0417 0.4842 0.0121 0.5525 1.3186 13.5604 0.2221 0.0876 0.6399 0.5721 0.7653 0.0069 1.6973 2.5271 8.8556 12.4371 1.4177 0.0945 0.2002 0.0841 0.0318 4.3036 2.3925 34.4737 6.0388 14.5689 0.4088 4.4352 0.7246 18.9380 10.1101 6.9439 5.3224 3.2692 4.8357 7.4605 1.2358 1.2521 13.3704 0.3748 0.6533 1.9430 10.1104 2.1992 2.9088 6.4020 18.2092 80.0931 2.8409 48.3370 16.9607 0.1233 17.1335 10.2236 31.8025 5.2754 6.4809 0.3580 0.5613 1.6860 0.4543 4.0787 8.3880 34.4211 69.1991 80.3272 7.3560 5.9384 14.0728 33.3732 11.3649 0.7168 35.6258 16.9912 1.7396 0.3867 1.5717 1.1936 1.5622 12.2899 3.6050 2.0325 28.9313 551.7027 16.5333 0.3574 2.5818 0.0998 21.8997 9.8444 155.5408 35.4107 55.4472 0.1337 0.1587 0.0754 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