Gaussian 09 GINC-KIMIK2131 CBGUSER 000065396 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.12529999999992 0 1 AuxInfo=1/0/N:8,7,10,13,15,9,12,11,14,16,6,5,4,1,2,3/CRV:10.3,16.1/rA:39OOO1NNNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s8;s1;s4s11;s11;s5s10;s6s13;s2s3s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s4;s13;s13;s14;s15;s15;s1;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29821.inp" -scrdir="/scratch/" chk=000065396.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000065396 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 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 1 1 2 2 3 4 4 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 15 15 11 34 16 39 16 9 12 28 14 35 36 15 37 38 8 9 17 18 10 19 20 21 22 14 23 24 12 13 25 26 27 15 29 30 16 31 32 33 1.4265 0.9725 1.3559 0.981 1.2258 1.4581 1.456 1.0197 1.4636 1.0195 1.0193 1.4588 1.0193 1.0192 1.5308 1.5287 1.0972 1.0971 1.5346 1.0966 1.0969 1.0966 1.0969 1.534 1.0974 1.098 1.532 1.5351 1.0961 1.0966 1.0974 1.531 1.0983 1.0972 1.5147 1.0964 1.095 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 14 35 15 15 37 8 8 8 9 9 17 7 7 7 10 10 19 4 4 4 7 7 21 8 8 8 14 14 23 1 1 1 12 12 13 4 4 4 11 11 26 11 11 11 15 15 29 5 5 5 10 10 16 6 6 6 13 13 32 2 2 3 1 2 4 4 4 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 34 39 12 28 28 35 36 36 37 38 38 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 14 23 24 23 24 24 12 13 25 13 25 25 11 26 27 26 27 27 15 29 30 29 30 30 10 16 31 16 31 31 13 32 33 32 33 33 3 14 14 107.9622 111.9214 110.9067 109.8386 109.7623 109.6375 109.5573 106.1646 109.6863 109.3587 106.2705 111.0565 109.2846 109.397 110.0051 109.8521 107.16 113.5866 108.429 108.9393 109.6831 109.2226 106.7517 110.3321 109.9626 110.201 109.0881 109.3323 107.8774 114.7189 108.549 108.8341 109.2408 108.8964 106.2678 109.5501 108.2653 107.8281 110.6044 110.4927 110.0274 111.0361 109.9909 109.2307 109.1467 109.2526 108.1294 112.0589 109.4348 109.4295 108.593 109.8804 107.3243 111.3652 107.6611 108.0094 113.0229 109.3191 107.2627 110.2442 108.8784 109.0471 110.8234 109.9949 107.7948 122.6838 114.1685 123.1424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 39 39 12 12 12 28 28 28 9 9 9 28 28 28 35 35 35 36 36 36 37 37 37 38 38 38 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 23 23 23 24 24 24 1 1 1 13 13 13 25 25 25 1 1 1 12 12 12 25 25 25 11 11 11 29 29 29 30 30 30 5 5 10 10 31 31 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 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 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 16 16 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 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 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 12 13 25 3 14 7 21 22 7 21 22 11 26 27 11 26 27 10 16 31 10 16 31 13 32 33 13 32 33 10 19 20 10 19 20 10 19 20 4 21 22 4 21 22 4 21 22 14 23 24 14 23 24 14 23 24 5 16 31 5 16 31 5 16 31 4 26 27 4 26 27 4 26 27 15 29 30 15 29 30 15 29 30 6 32 33 6 32 33 6 32 33 2 3 2 3 2 3 58.8196 -61.8747 179.1143 0.2326 179.416 -179.5566 -59.1828 59.6112 58.9364 179.3102 -61.8958 -178.8658 60.2138 -58.3141 -57.314 -178.2345 63.2376 172.6228 -62.955 52.5752 56.4904 -179.0874 -63.5572 -60.9364 60.8362 178.2072 -177.1107 -55.3381 62.0329 -178.9871 58.8131 -57.0063 59.4739 -62.726 -178.5454 -57.5645 -179.7643 64.4163 -179.6642 59.4384 -58.3143 -58.5476 -179.4451 62.8023 59.1803 -61.7172 -179.4698 -177.0614 60.4504 -54.8045 -55.5588 -178.0471 66.6981 61.1152 -61.373 -176.6278 59.7098 -61.6362 178.9806 -178.1765 60.4775 -58.9057 -62.5133 176.1406 56.7574 60.6876 -177.8958 -59.8511 179.9511 -58.6324 59.4124 -57.9689 63.4477 -178.5076 -57.8388 62.6781 -179.9801 -177.8753 -57.3585 59.9833 59.772 -179.7111 -62.3693 -179.2198 60.1675 -58.9322 59.776 -60.8367 -179.9364 -57.3361 -177.9488 62.9515 175.7731 -5.0477 -60.8105 118.3687 59.7514 -121.0695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 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= 8003 LenP2D= 25330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.28D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00266 0.00278 0.00322 0.00343 0.00353 0.00379 0.00387 0.00479 0.00590 0.00919 0.00957 0.01322 0.01771 0.02272 0.02459 0.03063 0.03439 0.03456 0.03528 0.03536 0.04017 0.04272 0.04317 0.04404 0.04674 0.04739 0.04788 0.04821 0.04837 0.04942 0.05182 0.05381 0.05569 0.05614 0.05700 0.06749 0.07778 0.08270 0.08349 0.08415 0.08479 0.09017 0.09087 0.09267 0.11920 0.12170 0.12227 0.12289 0.12321 0.12648 0.12790 0.12932 0.15455 0.15855 0.15986 0.16019 0.16258 0.16607 0.17418 0.17534 0.17737 0.19910 0.21533 0.21807 0.21939 0.21949 0.22013 0.22040 0.22470 0.23525 0.24638 0.26085 0.28455 0.29081 0.29131 0.29326 0.29368 0.29502 0.29631 0.32462 0.33025 0.33859 0.33894 0.33956 0.33984 0.34001 0.34007 0.34010 0.34020 0.34051 0.34072 0.34094 0.34114 0.34163 0.34208 0.34247 0.36767 0.37222 0.37453 0.38820 0.41722 0.44360 0.44408 0.44463 0.44489 0.45148 0.49594 0.51405 0.53301 0.95090 RFO step: Lambda=-1.08810323D-07. 1 2 3 0.00112582 0.00000132 0.00000000 0.00000130 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.81768 1.87685 2.64285 1.88093 2.36562 2.78852 2.78026 1.94798 2.76632 1.93199 1.92503 2.79687 1.93859 1.93661 2.91786 2.91233 2.10015 2.09296 2.91217 2.09279 2.09807 2.09642 2.12025 2.95513 2.09129 2.09431 2.91080 2.90873 2.08769 2.09497 2.12731 2.91446 2.10343 2.09171 2.88578 2.10907 2.10672 2.09192 1.87860 1.90446 2.00982 1.96165 1.91982 2.01175 2.02857 2.01833 1.98271 1.99193 1.94564 1.96828 1.90396 1.93070 1.90429 1.89426 1.85902 1.96400 1.92310 1.90538 1.88949 1.91231 1.86704 1.94038 1.88900 1.96629 1.90788 1.90292 1.85476 1.97985 1.93121 1.91040 1.89900 1.86328 1.87620 1.91206 1.94487 1.79148 1.97573 1.89638 1.93398 1.91972 1.90600 1.97619 1.90579 1.89468 1.85967 1.97644 1.90540 1.91701 1.91416 1.89053 1.85646 1.96739 1.89384 1.96518 1.93853 1.86010 1.83474 1.92510 1.99673 1.88137 1.89808 1.89615 1.86321 2.13027 1.95159 2.20127 1.21341 -0.98666 -3.05719 -0.00311 -3.13441 -3.13936 -1.04377 1.00183 0.92688 3.02248 -1.21511 -3.01849 1.17354 -0.89537 -0.78050 -2.87166 1.34262 -2.31455 -0.15994 1.86347 1.52530 -2.60328 -0.57987 -1.11583 1.03044 3.09970 2.91047 -1.22644 0.84282 -3.13517 1.03749 -1.00804 1.02924 -1.08129 -3.12681 -1.01012 -3.12064 1.11701 -3.11783 1.08099 -0.93973 -0.99924 -3.08360 1.17886 1.01984 -1.06452 -3.08524 -2.98781 1.15554 -0.90900 -0.85814 -2.99798 1.22067 1.17218 -0.96766 -3.03220 1.07722 -1.05237 -3.04165 -3.04841 1.10518 -0.88409 -1.02841 3.12518 1.13591 1.01952 3.11081 -1.15149 -3.08133 -0.99004 1.03085 -0.92500 1.16629 -3.09601 -1.11364 1.02429 3.05356 3.00503 -1.14023 0.88905 0.86951 3.00743 -1.24648 3.11307 0.91020 -1.11153 0.98002 -1.22285 3.03860 -1.03927 3.04104 1.01931 -3.12012 0.03228 -0.94827 2.20413 1.05685 -2.07394 -0.00008 0.00002 -0.00015 0.00000 0.00013 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 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 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00013 0.00000 -0.00008 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00009 -0.00010 -0.00011 -0.00010 0.00001 0.00001 0.00010 0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00027 0.00004 0.00001 0.00001 0.00022 -0.00005 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00003 0.00003 0.00006 0.00001 0.00006 0.00007 0.00004 0.00012 0.00012 0.00020 0.00030 0.00047 -0.00005 0.00008 -0.00009 -0.00012 -0.00002 -0.00001 0.00006 0.00004 0.00006 -0.00005 0.00000 0.00000 0.00010 0.00006 -0.00010 0.00009 0.00004 0.00002 -0.00008 -0.00012 0.00004 0.00014 -0.00020 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-0.00064 -0.00085 -0.00080 -0.00036 -0.00036 -0.00033 0.00000 -0.00001 0.00003 -0.00017 -0.00018 -0.00014 -0.00029 -0.00040 -0.00007 -0.00019 -0.00002 -0.00013 -0.00010 0.00002 -0.00009 0.00001 0.00007 -0.00002 0.00002 0.00001 -0.00006 0.00000 -0.00001 0.00006 0.00004 0.00004 -0.00005 0.00000 0.00001 0.00000 0.00003 0.00003 0.00001 0.00002 0.00000 0.00010 0.00001 -0.00001 -0.00004 -0.00002 0.00003 0.00001 0.00004 -0.00004 0.00003 0.00000 0.00013 -0.00002 0.00001 0.00002 0.00007 0.00004 0.00001 -0.00005 0.00006 0.00006 0.00009 0.00011 -0.00019 -0.00013 -0.00004 0.00006 -0.00002 -0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00007 0.00000 0.00003 -0.00001 0.00004 -0.00004 -0.00012 0.00004 0.00007 0.00007 -0.00002 -0.00004 0.00019 -0.00015 0.00011 -0.00014 0.00002 -0.00009 0.00013 -0.00005 0.00007 -0.00009 0.00000 -0.00009 0.00011 -0.00002 0.00010 -0.00005 -0.00004 -0.00004 0.00003 -0.00011 0.00007 0.00003 0.00002 -0.00007 0.00008 0.00011 -0.00011 0.00004 -0.00006 -0.00011 0.00007 -0.00002 0.00006 -0.00004 0.00005 -0.00003 0.00003 0.00000 0.00001 -0.00012 -0.00015 -0.00003 -0.00010 0.00001 0.00000 -0.00008 -0.00003 -0.00004 -0.00012 0.00010 -0.00003 -0.00004 0.00010 -0.00004 -0.00005 0.00077 0.00064 0.00068 0.00037 0.00025 0.00029 0.00171 0.00175 0.00184 0.00207 0.00211 0.00220 -0.00015 -0.00015 -0.00016 -0.00015 -0.00015 -0.00016 -0.00010 -0.00010 -0.00011 0.00001 0.00014 0.00008 0.00001 0.00014 0.00008 0.00000 0.00012 0.00006 0.00025 0.00000 -0.00005 0.00020 -0.00005 -0.00011 0.00026 0.00001 -0.00004 -0.00103 -0.00100 -0.00091 -0.00074 -0.00071 -0.00061 -0.00073 -0.00070 -0.00060 -0.00054 -0.00039 -0.00042 -0.00038 -0.00023 -0.00025 -0.00039 -0.00025 -0.00027 0.00011 0.00020 0.00017 0.00006 0.00015 0.00013 0.00013 0.00021 0.00019 0.00003 -0.00002 -0.00009 -0.00003 -0.00008 -0.00015 -0.00011 -0.00016 -0.00023 -0.00047 -0.00054 -0.00058 -0.00064 -0.00061 -0.00068 -0.00023 0.00002 -0.00017 -0.00001 0.00005 -0.00004 -0.00001 -0.00002 -0.00015 -0.00011 -0.00012 -0.00004 0.00005 0.00005 0.00004 0.00005 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00000 0.00002 -0.00017 0.00005 0.00000 -0.00003 0.00020 -0.00001 -0.00001 0.00002 -0.00006 0.00005 -0.00001 0.00015 0.00000 0.00007 0.00003 0.00012 0.00011 0.00005 0.00008 0.00017 0.00026 0.00039 0.00057 -0.00023 -0.00005 -0.00013 -0.00007 -0.00003 -0.00004 0.00004 0.00006 0.00004 -0.00004 -0.00007 0.00000 0.00013 0.00005 -0.00006 0.00005 -0.00007 0.00006 -0.00001 -0.00005 0.00002 0.00010 -0.00001 -0.00014 0.00009 0.00004 -0.00009 0.00009 -0.00002 0.00005 -0.00015 0.00005 -0.00001 0.00000 -0.00002 0.00005 0.00001 -0.00009 0.00004 -0.00017 -0.00019 0.00004 0.00010 0.00014 0.00009 0.00021 -0.00007 -0.00008 -0.00014 0.00008 0.00000 -0.00014 0.00016 0.00004 -0.00007 -0.00010 0.00011 0.00005 -0.00001 -0.00004 -0.00053 -0.00039 -0.00041 -0.00003 -0.00020 0.00051 0.00048 0.00049 0.00015 0.00012 0.00014 -0.00040 -0.00040 -0.00048 -0.00010 -0.00011 -0.00018 0.00238 0.00228 0.00219 0.00053 0.00043 0.00034 0.00462 0.00453 0.00479 0.00507 0.00498 0.00524 0.00027 0.00018 0.00029 0.00028 0.00020 0.00031 0.00027 0.00019 0.00030 0.00010 0.00017 0.00018 0.00004 0.00011 0.00012 0.00015 0.00022 0.00022 -0.00014 -0.00032 -0.00012 -0.00016 -0.00035 -0.00014 -0.00014 -0.00032 -0.00011 -0.00104 -0.00098 -0.00095 -0.00092 -0.00086 -0.00083 -0.00096 -0.00090 -0.00087 -0.00037 -0.00038 -0.00037 -0.00043 -0.00044 -0.00044 -0.00050 -0.00052 -0.00051 -0.00056 -0.00069 -0.00066 -0.00056 -0.00069 -0.00066 -0.00051 -0.00064 -0.00061 -0.00033 -0.00038 -0.00042 -0.00003 -0.00009 -0.00012 -0.00028 -0.00033 -0.00037 -0.00076 -0.00094 -0.00065 -0.00083 -0.00063 -0.00081 2.81745 1.87686 2.64268 1.88092 2.36567 2.78848 2.78025 1.94796 2.76616 1.93189 1.92491 2.79684 1.93865 1.93667 2.91791 2.91238 2.10015 2.09296 2.91220 2.09282 2.09809 2.09642 2.12027 2.95496 2.09134 2.09431 2.91078 2.90893 2.08768 2.09497 2.12733 2.91440 2.10349 2.09170 2.88594 2.10908 2.10679 2.09195 1.87872 1.90457 2.00987 1.96172 1.91999 2.01202 2.02896 2.01890 1.98248 1.99188 1.94551 1.96821 1.90392 1.93066 1.90433 1.89432 1.85907 1.96396 1.92303 1.90538 1.88961 1.91236 1.86698 1.94043 1.88893 1.96635 1.90787 1.90287 1.85478 1.97995 1.93120 1.91026 1.89909 1.86332 1.87610 1.91216 1.94486 1.79154 1.97558 1.89644 1.93397 1.91973 1.90599 1.97624 1.90580 1.89459 1.85971 1.97627 1.90520 1.91706 1.91426 1.89068 1.85656 1.96760 1.89377 1.96510 1.93838 1.86017 1.83473 1.92496 1.99689 1.88141 1.89801 1.89605 1.86332 2.13033 1.95158 2.20123 1.21288 -0.98704 -3.05760 -0.00314 -3.13461 -3.13885 -1.04329 1.00232 0.92704 3.02260 -1.21498 -3.01889 1.17313 -0.89585 -0.78060 -2.87176 1.34243 -2.31217 -0.15766 1.86566 1.52583 -2.60285 -0.57953 -1.11122 1.03497 3.10449 2.91554 -1.22146 0.84806 -3.13490 1.03768 -1.00774 1.02952 -1.08109 -3.12650 -1.00985 -3.12046 1.11731 -3.11773 1.08116 -0.93955 -0.99920 -3.08349 1.17898 1.01999 -1.06430 -3.08502 -2.98795 1.15522 -0.90911 -0.85830 -2.99832 1.22053 1.17205 -0.96798 -3.03231 1.07618 -1.05336 -3.04260 -3.04933 1.10432 -0.88492 -1.02937 3.12428 1.13504 1.01915 3.11043 -1.15186 -3.08176 -0.99048 1.03041 -0.92550 1.16578 -3.09652 -1.11420 1.02359 3.05289 3.00448 -1.14091 0.88839 0.86900 3.00679 -1.24709 3.11274 0.90982 -1.11195 0.97999 -1.22294 3.03848 -1.03956 3.04071 1.01894 -3.12088 0.03134 -0.94892 2.20330 1.05622 -2.07474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000017 0.004923 0.001126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.679265e-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 4 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 15 15 11 34 16 39 16 9 12 28 14 35 36 15 37 38 8 9 17 18 10 19 20 21 22 14 23 24 12 13 25 26 27 15 29 30 16 31 32 33 1.4911 0.9932 1.3985 0.9953 1.2518 1.4756 1.4712 1.0308 1.4639 1.0224 1.0187 1.48 1.0259 1.0248 1.5441 1.5411 1.1114 1.1075 1.5411 1.1075 1.1102 1.1094 1.122 1.5638 1.1067 1.1083 1.5403 1.5392 1.1048 1.1086 1.1257 1.5423 1.1131 1.1069 1.5271 1.1161 1.1148 1.107 -DE/DX = -0.0001|-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|-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 12 14 14 35 15 15 37 8 8 8 9 9 17 7 7 7 10 10 19 4 4 4 7 7 21 8 8 8 14 14 23 1 1 1 12 12 13 4 4 4 11 11 26 11 11 11 15 15 29 5 5 5 10 10 16 6 6 6 13 13 32 2 2 3 1 2 4 4 4 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 34 39 12 28 28 35 36 36 37 38 38 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 14 23 24 23 24 24 12 13 25 13 25 25 11 26 27 26 27 27 15 29 30 29 30 30 10 16 31 16 31 31 13 32 33 32 33 33 3 14 14 107.6356 109.1175 115.1541 112.3941 109.9973 115.265 116.2284 115.6421 113.6012 114.1293 111.4771 112.7739 109.0888 110.6209 109.1077 108.5333 106.5142 112.5289 110.1853 109.1701 108.2595 109.5673 106.9734 111.1758 108.2318 112.6603 109.3135 109.029 106.2696 113.437 110.6502 109.4576 108.8045 106.7579 107.4981 109.5532 111.433 102.6445 113.2012 108.6548 110.8088 109.9919 109.2059 113.2272 109.1937 108.5571 106.5513 113.2417 109.1712 109.8369 109.6732 108.3195 106.3674 112.7232 108.5091 112.5964 111.0695 106.5757 105.1226 110.3002 114.4045 107.7944 108.7522 108.6414 106.7543 122.0557 111.8179 126.1234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 39 39 12 12 12 28 28 28 9 9 9 28 28 28 35 35 35 36 36 36 37 37 37 38 38 38 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 23 23 23 24 24 24 1 1 1 13 13 13 25 25 25 1 1 1 12 12 12 25 25 25 11 11 11 29 29 29 30 30 30 5 5 10 10 31 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 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 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 11 11 11 16 16 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 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 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 12 13 25 3 14 7 21 22 7 21 22 11 26 27 11 26 27 10 16 31 10 16 31 13 32 33 13 32 33 10 19 20 10 19 20 10 19 20 4 21 22 4 21 22 4 21 22 14 23 24 14 23 24 14 23 24 5 16 31 5 16 31 5 16 31 4 26 27 4 26 27 4 26 27 15 29 30 15 29 30 15 29 30 6 32 33 6 32 33 6 32 33 2 3 2 3 2 69.5233 -56.5312 -175.1641 -0.1784 -179.5883 -179.8722 -59.8035 57.4006 53.1064 173.1751 -69.6208 -172.9465 67.2387 -51.3011 -44.7191 -164.5339 76.9263 -132.614 -9.164 106.769 87.3931 -149.1569 -33.2239 -63.9326 59.0396 177.5997 166.7578 -70.27 48.29 -179.6319 59.444 -57.7562 58.971 -61.9531 -179.1533 -57.8756 -178.7997 64.0001 -178.6384 61.9363 -53.8424 -57.252 -176.6773 67.544 58.4328 -60.9926 -176.7712 -171.1888 66.2076 -52.0818 -49.1677 -171.7713 69.9393 67.161 -55.4426 -173.732 61.7202 -60.2965 -174.2735 -174.6612 63.3221 -50.6549 -58.9237 179.0596 65.0826 58.4141 178.2363 -65.9754 -176.5473 -56.7251 59.0632 -52.9986 66.8236 -177.3881 -63.8068 58.6873 174.9561 172.1758 -65.3301 50.9387 49.819 172.3131 -71.4181 178.3658 52.1507 -63.6862 56.1511 -70.064 174.0991 -59.5461 174.2388 58.4019 -178.7696 1.8496 -54.332 126.2871 60.5531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1.17429 0.81415 0.73366 0.60991 0.84946 0.91538 0.89496 0.03799 0.23438 0.17002 1.17427 0.81417 0.72770 0.59767 0.87014 0.91798 0.89229 0.05760 0.21586 0.14660 1.17429 0.81408 0.73228 0.59802 0.92326 0.87264 0.82858 0.13892 0.14754 -0.01503 1.17428 0.81427 0.73197 0.60715 0.82998 0.90203 0.91642 0.07607 0.16488 0.20832 1.17458 0.81388 0.81123 0.20110 0.73545 0.92527 0.80178 0.18542 0.12337 0.08760 0.51906 0.29961 0.51637 0.26731 0.51538 0.26267 0.51953 0.27743 0.52094 0.26706 0.52317 0.29373 0.51503 0.25489 0.51811 0.27261 0.51900 0.23385 0.51897 0.25932 0.52232 0.30585 0.50915 0.24796 0.51870 0.30651 0.51399 0.25729 0.52000 0.23924 0.52211 0.26916 0.52131 0.26008 0.50009 0.17625 0.50943 0.21569 0.51084 0.23136 0.51181 0.24304 0.51201 0.22570 0.47689 0.14066 0.6919 -2.3365 0.7976 2.5640 -85.9305 -97.8407 -101.6372 -1.1524 -18.9387 -11.2396 9.2056 -2.7046 -6.5011 -1.1524 -18.9387 -11.2396 44.0899 3.2713 -3.5691 85.7507 -111.7753 12.2195 -22.0206 -1.2730 -6.6865 -24.6575 -10395.4256 -569.8517 -405.6317 459.3453 -399.3082 130.5425 -57.8342 -5.6949 -11.3102 -2229.9117 -1972.6983 -149.4802 -287.3937 -63.3535 3.5805 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 0 210.12529999999992 AuxInfo=1/0/N:8,7,10,13,15,9,12,11,14,16,6,5,4,1,2,3/CRV:10.3,16.1/rA:39OOO1NNNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s8;s1;s4s11;s11;s5s10;s6s13;s2s3s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s4;s13;s13;s14;s15;s15;s1;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.770407 0.000000 10.110306 2.319776 0.000000 2.883465 6.977339 7.433715 0.000000 8.996382 3.677573 2.755965 6.727540 0.000000 4.401826 13.047321 13.370604 6.293049 12.825531 0.000000 5.083278 4.734338 5.290643 2.489087 4.444372 8.781767 0.000000 6.488573 3.503401 3.768842 3.869888 3.087539 10.092682 1.544067 0.000000 4.207111 5.731744 5.994065 1.475623 5.438284 7.532549 1.541141 2.569348 0.000000 7.536363 2.900481 3.590509 5.054645 2.521283 11.346992 2.565616 1.541053 3.943301 0.000000 1.491052 9.387275 9.802603 2.467139 9.095688 3.865798 4.946029 6.322122 3.822044 7.507496 0.000000 2.476529 8.097439 8.372351 1.471250 7.847600 5.049263 3.837916 5.055229 2.487496 6.375805 1.540331 0.000000 2.503953 10.619219 10.915031 3.852156 10.360670 2.480516 6.332138 7.616234 5.054098 8.893411 1.539233 2.570985 0.000000 8.904854 2.423923 2.480530 6.417196 1.463871 12.671443 3.965488 2.595626 5.160633 1.563785 8.872267 7.643191 10.196900 0.000000 3.073881 11.880223 12.312154 5.032855 11.650211 1.480041 7.509938 8.890206 6.369042 10.068995 2.573200 3.946635 1.542266 11.444841 0.000000 9.558424 1.398537 1.251830 6.862733 2.427807 12.989556 4.549117 3.076124 5.501847 2.548417 9.300678 7.953874 10.520700 1.527091 11.843078 0.000000 4.799990 5.406789 5.880434 2.715979 4.500989 8.845181 1.111354 2.177529 2.175212 2.797829 4.992728 4.107037 6.447777 4.203132 7.517842 5.096960 0.000000 5.314640 4.664063 5.683644 2.714732 5.082395 8.854536 1.107548 2.194393 2.164918 2.811578 5.055313 4.101177 6.473094 4.313544 7.539143 4.801176 1.778069 0.000000 6.578601 4.080699 3.692602 4.177152 2.660852 10.210932 2.188765 1.107457 2.821746 2.161195 6.520870 5.210241 7.738385 2.737080 9.068927 3.287810 2.529697 3.110384 0.000000 6.959250 3.017951 3.347390 4.166368 3.550299 10.209239 2.177765 1.110249 2.793739 2.180262 6.560594 5.191320 7.748279 2.900578 9.079175 2.792027 3.093164 2.550536 1.782413 0.000000 4.876978 5.466894 5.783095 2.105351 5.756204 7.659258 2.176408 2.828312 1.109376 4.250627 4.172452 2.732257 5.224537 5.350174 6.596417 5.381619 3.091163 2.498117 3.196300 2.597009 0.000000 4.389575 6.060321 5.890826 2.170724 5.184266 7.706892 2.182095 2.764663 1.121989 4.212221 4.165878 2.788750 5.249319 5.209523 6.640365 5.579304 2.556017 3.091112 2.554544 3.065935 1.785218 0.000000 7.820196 2.597433 3.993932 5.267838 3.452161 11.508598 2.877511 2.191443 4.292715 1.106662 7.688307 6.624893 9.093914 2.187646 10.203475 2.808202 3.239693 2.679685 3.086251 2.498471 4.458754 4.801183 0.000000 7.303188 3.905548 4.478158 5.121570 2.732516 11.349158 2.748363 2.177364 4.202996 1.108261 7.488486 6.503139 8.932684 2.161727 10.022047 3.478062 2.520159 3.053506 2.557165 3.093126 4.754805 4.419596 1.786191 0.000000 2.040810 9.317541 9.991381 2.647539 9.340844 4.157586 4.992856 6.450720 4.082309 7.509423 1.104760 2.163734 2.190417 8.955821 2.763930 9.381998 5.066086 4.860383 6.822924 6.666656 4.368972 4.675066 7.536514 7.492212 0.000000 3.433594 7.995428 8.336279 2.113459 8.177205 5.128992 4.196309 5.281125 2.804503 6.646379 2.173580 1.108612 2.788987 7.864906 4.185073 7.970945 4.708242 4.319684 5.528785 5.183649 2.589441 3.224214 6.793577 6.939934 2.535459 0.000000 2.764187 8.383172 8.346595 2.176735 7.755623 5.191440 4.200109 5.219805 2.755059 6.623684 2.177968 1.125721 2.804108 7.753418 4.274534 8.065121 4.405737 4.711032 5.136463 5.382957 3.057078 2.583285 7.037006 6.737756 3.088308 1.790895 0.000000 2.408737 7.393525 7.837742 1.030826 6.769614 6.393511 2.685131 4.135383 2.097398 5.145343 2.562281 2.065058 4.049165 6.545307 5.052977 7.202410 2.471567 2.973631 4.366801 4.665464 2.986804 2.566301 5.421046 4.987533 2.746210 2.962854 2.587996 0.000000 2.741458 10.902514 10.966301 4.207986 10.339227 2.704042 6.598620 7.778304 5.244607 9.115593 2.175655 2.859245 1.113089 10.329318 2.184813 10.668237 6.665961 6.913275 7.741768 7.942450 5.472126 5.200096 9.440862 9.135179 3.098554 3.200423 2.633457 4.349632 0.000000 3.455383 10.497087 10.821320 4.110061 10.549600 2.707399 6.517151 7.716905 5.166819 9.047131 2.179622 2.754911 1.106887 10.312160 2.162620 10.477726 6.811891 6.591817 7.893078 7.689747 5.098431 5.424563 9.186157 9.217257 2.605570 2.513432 3.055186 4.550345 1.777230 0.000000 9.645448 2.633924 3.125429 7.215264 2.155010 13.504929 4.727444 3.518356 6.054107 2.164913 9.667350 8.515187 11.045736 1.116074 12.230650 2.113506 4.857656 4.907818 3.774794 3.843964 6.270915 6.191892 2.415258 2.482230 9.667636 8.753936 8.697293 7.275459 11.231123 11.185321 0.000000 2.666988 12.087848 12.507115 5.135467 11.601457 2.190168 7.540315 8.962447 6.520170 10.059482 2.751878 4.235420 2.174142 11.454349 1.114828 11.990554 7.383409 7.611179 9.102247 9.283387 6.922287 6.746830 10.237068 9.890244 2.961509 4.723425 4.511526 4.928704 2.576002 3.079275 12.200630 0.000000 3.505082 11.793432 12.426006 5.138571 11.857660 2.101752 7.557231 8.981777 6.519888 10.087940 2.837755 4.209831 2.166904 11.517575 1.106997 11.884252 7.617631 7.423494 9.291174 9.126988 6.675211 6.964296 10.102003 10.068764 2.585267 4.307290 4.782191 5.211188 3.089113 2.466783 12.248351 1.783198 0.000000 0.993184 10.066160 10.181705 3.294239 9.006288 4.451527 5.396166 6.679748 4.416707 7.797760 2.026563 2.714025 2.645034 9.069695 3.337149 9.727297 5.085341 5.804266 6.605703 7.167764 5.112598 4.345439 8.204670 7.556317 2.868362 3.708208 2.578906 2.844805 2.456473 3.635353 9.866829 2.905534 4.018553 0.000000 9.569377 3.834804 2.278785 7.256274 1.022367 13.231301 5.079001 3.632272 5.885204 3.318531 9.590208 8.260784 10.770597 2.113216 12.124728 2.448779 5.258118 5.758250 3.081184 3.860346 6.078777 5.526070 4.192043 3.695942 9.899633 8.516398 8.081273 7.388664 10.689348 10.897594 2.809056 12.132423 12.371130 9.517361 0.000000 9.257340 4.472020 3.684954 7.193332 1.018684 13.251243 4.942877 3.764881 6.010608 3.022695 9.509361 8.354889 10.812271 2.121021 12.043432 3.310411 4.778242 5.584216 3.317352 4.399345 6.466339 5.730475 3.939006 2.863774 9.756073 8.789475 8.248312 7.096208 10.769403 11.090819 2.410537 11.904555 12.272527 9.248532 1.727524 0.000000 4.560325 13.341760 13.495162 6.565573 12.881343 1.025859 9.028191 10.279955 7.726723 11.576506 4.193541 5.265277 2.768684 12.842391 2.111558 13.180927 9.050684 9.220881 10.288126 10.427106 7.900869 7.753140 11.830627 11.556990 4.704839 5.431725 5.188282 6.625825 2.560023 3.104682 13.714078 2.541935 2.990547 4.383093 13.247101 13.285091 0.000000 5.114059 13.868869 14.282502 7.112272 13.717566 1.024811 9.596617 10.951512 8.406603 12.159577 4.665383 5.940491 3.394901 13.522485 2.116803 13.860613 9.632671 9.601030 11.114089 11.078534 8.538406 8.637767 12.273296 12.135371 4.791885 6.009383 6.159052 7.168664 3.703524 3.595477 14.322896 2.613816 2.383132 5.239563 14.154632 14.126004 1.694833 0.000000 10.341615 0.995343 2.391960 7.493630 4.388380 13.389597 5.405430 4.187467 6.225927 3.816474 9.841890 8.504226 10.990823 3.288529 12.285323 1.964283 6.180522 5.321509 4.711422 3.493879 5.802455 6.539217 3.518310 4.857871 9.781502 8.285642 8.774026 8.009855 11.272135 10.775695 3.534477 12.571261 12.186982 10.626346 4.350329 5.241368 13.688811 14.218894 0.000000 1.6317449 0.1020573 0.1002464 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 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 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= 7948 LenP2D= 25131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.46D-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= 193 193 193 193 193 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -783.287116621483 -783.444442098736 -0.157325477254 -783.599133712251 -0.154691613515 -782.221322128649 1.377811583602 -783.574872068126 -1.353549939477 -783.740800804965 -0.165928736840 -783.741192268228 -0.000391463263 -783.741709640233 -0.000517372004 -783.741732864206 -0.000023223973 -783.741744721792 -0.000011857587 -783.741743461647 0.000001260146 -783.741745025332 -0.000001563685 -783.741745064033 -0.000000038701 -783.741745073524 -0.000000009491 -783.741745074873 -0.000000001348 -783.741745074904 -0.000000000031 -783.741745074895 0.000000000009 -783.741745075 17 7.810372815128e+02 -4.015727818437e+03 1.358965305224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886769. IVT= 148820 IEndB= 148820 NGot= 4160749568 MDV= 3933297568 LenX= 3933297568 LenY= 3933254691 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. 2.72219446e-01 -9.19234517e-01 3.13798838e-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 7 7 7 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 0.001274937 -0.033816957 -0.018598971 -0.001850245 -0.007343600 -0.033633110 0.010393304 0.028038177 0.027348481 0.000351755 0.008412828 -0.010328556 -0.001112231 -0.006864139 0.009100880 -0.011818926 0.011188045 0.003563323 0.007312892 0.004976680 0.000083055 0.002330850 -0.002402733 0.003827756 0.007422483 -0.008042434 -0.010658758 -0.006585705 0.002184772 -0.004039552 -0.001981491 0.027292936 0.013769150 -0.005603362 -0.001841564 -0.013702869 -0.002470557 0.000164843 -0.010088861 0.002538224 -0.003169226 -0.000842201 0.005462042 -0.000462767 -0.000318285 -0.010333506 -0.018327621 0.007486314 -0.002167494 -0.008425845 0.000447952 -0.003512955 0.000763114 -0.006351906 0.003270488 0.000625860 0.006899397 0.000970530 0.007873292 0.000093594 -0.000687928 0.006715946 -0.000845942 0.004852458 0.001100987 0.015859402 0.002542186 0.001145914 -0.005993037 0.000774214 -0.007933634 0.001257310 0.001831850 -0.004054376 -0.004573999 0.002232742 0.005955400 -0.000841702 -0.005926383 0.002757456 0.018261847 -0.003650454 -0.009917214 -0.004049415 0.002223081 -0.000119957 0.009370153 -0.002643949 0.006355163 -0.000881859 0.005694662 -0.002839424 -0.017333070 0.008628492 -0.014043937 -0.003308056 0.000719717 0.001334549 -0.006925206 -0.001037203 -0.004398200 0.017163281 0.005878290 0.009304852 0.009049301 -0.008332754 -0.009346976 0.001664803 0.002038906 0.003863899 0.011976674 -0.011527189 0.002688469 -0.005597994 0.002498228 0.010607422 0.001690676 0.033816957 0.009401429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -783.767089463414 -783.767111550406 -0.000022086992 -783.767111248167 0.000000302239 -783.767111705895 -0.000000457728 -783.767111760105 -0.000000054209 -783.767111766523 -0.000000006419 -783.767111766578 -0.000000000055 -783.767111766589 -0.000000000010 -783.767111767 8 7.799454359554e+02 -3.987708104408e+03 1.345798008284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886769. IVT= 148820 IEndB= 148820 NGot= 4160749568 MDV= 3933297568 LenX= 3933297568 LenY= 3933254691 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 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 -18.816912 -18.774195 -18.757012 -13.971751 -13.967997 -13.964513 -10.041454 -9.951734 -9.944823 -9.914571 -9.913785 -9.906449 -9.892871 -9.892081 -9.881572 -9.880124 -1.023701 -0.943487 -0.922320 -0.809836 -0.808850 -0.792715 -0.713997 -0.697416 -0.671901 -0.636255 -0.605219 -0.563713 -0.543577 -0.535311 -0.526286 -0.513499 -0.467804 -0.445296 -0.435692 -0.431405 -0.421271 -0.417958 -0.414644 -0.413390 -0.397776 -0.390337 -0.381204 -0.375932 -0.362991 -0.356630 -0.350764 -0.339682 -0.332404 -0.325287 -0.315035 -0.310238 -0.299311 -0.294173 -0.286148 -0.282106 -0.276701 -0.270561 -0.267528 -0.239968 -0.222212 -0.177212 -0.169051 -0.156128 -0.055788 0.031179 0.042270 0.066028 0.069995 0.083928 0.093370 0.096592 0.107728 0.118985 0.121043 0.122207 0.123383 0.127268 0.135468 0.149457 0.153170 0.156572 0.159018 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105.850556 105.842229 7.799454359554D+02 PT2619.500S 2017-05-29T21:52:40.000+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 N N N 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 -0.424639 -0.399708 -0.210102 -0.224195 -0.552460 -0.521617 -0.391715 -0.349009 -0.405123 -0.429107 -0.102697 -0.434198 -0.414263 -0.214587 -0.425365 0.140298 0.181322 0.216324 0.221949 0.203039 0.211997 0.183097 0.230079 0.209277 0.247144 0.221710 0.171829 0.242885 0.174794 0.228721 0.240754 0.208729 0.218603 0.323660 0.274875 0.257795 0.245157 0.262293 0.382453 0.00000 -13.96451 -10.04145 -9.95173 -9.94482 -9.91457 -9.91379 -9.90645 -9.89287 -9.89208 -9.88157 -9.88012 -1.02370 -0.94349 -0.92232 -0.80984 -0.80885 -0.79271 -0.71400 -0.69742 -0.67190 -0.63626 -0.60522 -0.56371 -0.54358 -0.53531 -0.52629 -0.51350 -0.46780 -0.44530 -0.43569 -0.43141 -0.42127 -0.41796 -0.41464 -0.41339 -0.39778 -0.39034 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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|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 -18.81691 -18.77420 -18.75701 -13.97175 -13.96800 -13.96451 -10.04145 -9.95173 -9.94482 -9.91457 -9.91379 -9.90645 -9.89287 -9.89208 -9.88157 -9.88012 -1.02370 -0.94349 -0.92232 -0.80984 -0.80885 -0.79271 -0.71400 -0.69742 -0.67190 -0.63626 -0.60522 -0.56371 -0.54358 -0.53531 -0.52629 -0.51350 -0.46780 -0.44530 -0.43569 -0.43141 -0.42127 -0.41796 -0.41464 -0.41339 -0.39778 -0.39034 -0.38120 -0.37593 -0.36299 -0.35663 -0.35076 -0.33968 -0.33240 -0.32529 -0.31504 -0.31024 -0.29931 -0.29417 -0.28615 -0.28211 -0.27670 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 1.13239 0.85946 0.94785 0.91756 1.34540 1.04171 1.03909 0.54707 0.35199 0.25950 1.13237 0.85937 0.95424 0.88906 1.25596 1.06388 1.12553 0.49892 0.27599 0.35698 1.13254 0.85916 0.97670 0.85267 1.02808 1.21317 1.13406 0.36579 0.37114 0.31016 1.15934 0.83101 0.83166 0.76020 0.89312 0.96463 1.19379 0.06524 0.12944 0.44355 1.15917 0.83135 0.81677 0.76974 1.23463 0.95452 0.92363 0.59084 0.17953 0.19130 1.15932 0.83119 0.83297 0.76711 0.93247 1.20328 0.93636 0.19631 0.55726 0.15525 1.17429 0.81420 0.72331 0.62517 0.85859 0.89354 0.90523 0.06661 0.15333 0.17408 1.17427 0.81425 0.72230 0.62306 0.85364 0.89545 0.91553 0.04231 0.14945 0.16747 1.17434 0.81425 0.73090 0.62159 0.80707 0.91643 0.90022 0.02842 0.19266 0.19273 1.17433 0.81417 0.72704 0.62428 0.83603 0.90847 0.90227 0.02181 0.18560 0.16953 1.17448 0.81403 0.74170 0.56509 0.89594 0.69557 0.93954 0.05000 0.01454 0.22131 1.17434 0.81422 0.73171 0.61458 0.83241 0.90492 0.89405 0.03362 0.19378 0.17866 1.17430 0.81419 0.72686 0.60500 0.86266 0.91073 0.88967 0.04572 0.19906 0.15917 1.17436 0.81411 0.73082 0.60436 0.91023 0.84694 0.83623 0.12219 0.11868 0.01219 1.17434 0.81430 0.73012 0.61935 0.80803 0.90687 0.90350 0.06286 0.19081 0.18030 1.17471 0.81389 0.81183 0.24905 0.72364 0.90438 0.78468 0.18325 0.12319 0.08382 0.51309 0.30806 0.51228 0.27322 0.50919 0.26678 0.51450 0.29119 0.51633 0.28087 0.51302 0.30995 0.51188 0.26966 0.51343 0.28266 0.51506 0.25836 0.51404 0.27444 0.51046 0.32715 0.49958 0.23805 0.51191 0.31163 0.50936 0.26671 0.51023 0.24036 0.51317 0.27897 0.51623 0.27678 0.49051 0.18860 0.48985 0.19590 0.50153 0.22105 0.50354 0.24071 0.50348 0.22110 0.47272 0.14664 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 N N N 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 -0.442007 -0.412307 -0.243458 -0.271972 -0.651471 -0.571519 -0.388335 -0.357735 -0.378607 -0.363514 -0.112205 -0.372285 -0.387357 -0.170095 -0.390485 0.147563 0.178854 0.214507 0.224027 0.194311 0.202801 0.177026 0.218459 0.203911 0.226584 0.211529 0.162394 0.262367 0.176459 0.223931 0.249418 0.207854 0.206985 0.320895 0.314249 0.277423 0.255752 0.275419 0.380635 0.00000 -4.55811288e-02 -3.94710585e-01 3.35138750e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1159 -1.0033 0.8518 1.3212 -81.9468 -97.8371 -98.6307 -1.9541 -14.1158 -7.9378 10.8580 -5.0322 -5.8258 -1.9541 -14.1158 -7.9378 -80.5598 15.4785 0.9601 80.9148 -70.1319 -8.6794 -18.7959 -0.2853 -9.0521 -15.6960 -10546.4247 -548.6364 -383.7196 266.4698 -304.4216 132.8015 -40.8068 48.3166 -0.8747 -2201.2291 -1972.2331 -152.6041 -247.4183 -45.3907 24.9268 0 -783.7671118 7.802E-9 3.729E-5 8.0726894,-3.7413475,-4.3313419,-1.4528212,-10.494764,-5.9015572 C01 [X(C10H23N3O3)] -0.0455811 -0.3947106 0.3351387 @ 0.000012440 0.000082730 -0.000034999 0.000011674 -0.000057159 0.000140517 0.000046707 0.000051629 0.000114391 -0.000013229 -0.000003853 -0.000006547 0.000041272 0.000003916 0.000005898 -0.000006714 0.000047805 -0.000028287 0.000001822 0.000004817 -0.000001580 -0.000007557 -0.000016471 0.000002173 0.000011858 -0.000012953 0.000003605 0.000027613 0.000028910 0.000004199 0.000009657 -0.000108392 0.000026533 -0.000009399 0.000022150 -0.000019386 -0.000044344 0.000035407 0.000008632 -0.000029747 -0.000081488 0.000050673 0.000015151 -0.000035081 0.000006721 -0.000054841 0.000041998 -0.000254045 0.000001723 -0.000005625 0.000002040 0.000001946 0.000002950 -0.000002093 -0.000001503 -0.000000722 0.000010055 0.000000823 0.000011491 -0.000001118 -0.000007962 0.000007966 -0.000002980 0.000001267 0.000001641 0.000006914 0.000000389 -0.000000730 -0.000012874 -0.000004866 -0.000002644 -0.000001064 0.000000956 0.000000075 -0.000007701 0.000006685 0.000001087 0.000003308 -0.000007186 -0.000003661 0.000015081 0.000007242 -0.000005065 -0.000003508 0.000008817 -0.000005904 0.000012649 0.000006012 -0.000004792 0.000000618 0.000015046 0.000007539 -0.000023856 0.000000631 -0.000017660 -0.000013891 0.000010750 0.000022505 -0.000004132 -0.000001763 -0.000012690 0.000013920 -0.000023931 0.000013086 -0.000014700 -0.000020584 0.000015330 -0.000017905 0.000016772 0.000002743 0.000023688 -0.000021890 -0.000032524 0.000003777 -0.000001736 0.000001641 -0.000004730 210.12529999999992 AuxInfo=1/0/N:8,7,10,13,15,9,12,11,14,16,6,5,4,1,2,3/CRV:10.3,16.1/rA:39OOO1NNNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s8;s1;s4s11;s11;s5s10;s6s13;s2s3s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s4;s13;s13;s14;s15;s15;s1;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000065396 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C10H23N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.12529999999992 0 1 AuxInfo=1/0/N:8,7,10,13,15,9,12,11,14,16,6,5,4,1,2,3/CRV:10.3,16.1/rA:39OOO1NNNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s8;s1;s4s11;s11;s5s10;s6s13;s2s3s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s4;s13;s13;s14;s15;s15;s1;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16298.inp" -scrdir="/scratch/" chk=000065396-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 000065396 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 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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| 0.000280 0.000054 0.068651 0.027628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.502341e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.1975762546 206 476 206 64 64 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 0 210.12529999999992 AuxInfo=1/0/N:8,7,10,13,15,9,12,11,14,16,6,5,4,1,2,3/CRV:10.3,16.1/rA:39OOO1NNNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s8;s1;s4s11;s11;s5s10;s6s13;s2s3s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s4;s13;s13;s14;s15;s15;s1;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.770407 0.000000 10.110306 2.319776 0.000000 2.883465 6.977338 7.433715 0.000000 8.996382 3.677573 2.755964 6.727540 0.000000 4.401826 13.047321 13.370604 6.293049 12.825532 0.000000 5.083278 4.734338 5.290642 2.489087 4.444372 8.781767 0.000000 6.488573 3.503400 3.768842 3.869887 3.087540 10.092682 1.544067 0.000000 4.207111 5.731744 5.994065 1.475622 5.438284 7.532549 1.541141 2.569348 0.000000 7.536363 2.900482 3.590509 5.054645 2.521283 11.346991 2.565616 1.541052 3.943301 0.000000 1.491053 9.387275 9.802603 2.467139 9.095688 3.865798 4.946029 6.322122 3.822044 7.507495 0.000000 2.476528 8.097438 8.372351 1.471249 7.847600 5.049263 3.837916 5.055229 2.487495 6.375804 1.540331 0.000000 2.503952 10.619219 10.915031 3.852156 10.360670 2.480516 6.332138 7.616234 5.054098 8.893411 1.539233 2.570985 0.000000 8.904854 2.423924 2.480530 6.417196 1.463871 12.671443 3.965488 2.595626 5.160634 1.563786 8.872267 7.643191 10.196900 0.000000 3.073881 11.880222 12.312154 5.032855 11.650212 1.480041 7.509938 8.890206 6.369041 10.068994 2.573200 3.946635 1.542265 11.444841 0.000000 9.558423 1.398537 1.251830 6.862732 2.427806 12.989557 4.549116 3.076123 5.501847 2.548417 9.300678 7.953874 10.520700 1.527091 11.843078 0.000000 4.799990 5.406790 5.880435 2.715979 4.500990 8.845181 1.111354 2.177530 2.175212 2.797829 4.992727 4.107036 6.447777 4.203132 7.517842 5.096960 0.000000 5.314640 4.664062 5.683643 2.714732 5.082395 8.854536 1.107547 2.194393 2.164917 2.811578 5.055313 4.101176 6.473094 4.313544 7.539144 4.801176 1.778069 0.000000 6.578601 4.080699 3.692602 4.177152 2.660852 10.210932 2.188765 1.107457 2.821746 2.161195 6.520870 5.210241 7.738386 2.737080 9.068927 3.287810 2.529697 3.110384 0.000000 6.959250 3.017951 3.347390 4.166367 3.550298 10.209239 2.177765 1.110248 2.793739 2.180261 6.560593 5.191320 7.748278 2.900578 9.079175 2.792027 3.093165 2.550535 1.782413 0.000000 4.876978 5.466894 5.783095 2.105350 5.756204 7.659258 2.176409 2.828312 1.109376 4.250628 4.172452 2.732257 5.224536 5.350175 6.596417 5.381620 3.091164 2.498116 3.196301 2.597009 0.000000 4.389575 6.060321 5.890826 2.170723 5.184266 7.706892 2.182095 2.764664 1.121989 4.212221 4.165878 2.788750 5.249319 5.209524 6.640365 5.579304 2.556016 3.091112 2.554544 3.065935 1.785218 0.000000 7.820196 2.597432 3.993931 5.267837 3.452161 11.508599 2.877512 2.191442 4.292715 1.106663 7.688307 6.624892 9.093914 2.187646 10.203476 2.808201 3.239694 2.679685 3.086251 2.498471 4.458754 4.801183 0.000000 7.303188 3.905549 4.478158 5.121569 2.732517 11.349158 2.748363 2.177364 4.202996 1.108261 7.488486 6.503139 8.932684 2.161727 10.022047 3.478062 2.520160 3.053506 2.557165 3.093126 4.754806 4.419596 1.786192 0.000000 2.040810 9.317541 9.991381 2.647539 9.340844 4.157586 4.992856 6.450720 4.082309 7.509422 1.104759 2.163733 2.190417 8.955821 2.763931 9.381998 5.066085 4.860383 6.822924 6.666655 4.368971 4.675065 7.536514 7.492212 0.000000 3.433593 7.995427 8.336279 2.113459 8.177205 5.128993 4.196309 5.281125 2.804503 6.646379 2.173580 1.108612 2.788988 7.864905 4.185074 7.970944 4.708241 4.319684 5.528785 5.183649 2.589441 3.224213 6.793576 6.939934 2.535459 0.000000 2.764185 8.383172 8.346595 2.176735 7.755623 5.191440 4.200109 5.219805 2.755059 6.623684 2.177968 1.125721 2.804108 7.753418 4.274533 8.065122 4.405736 4.711032 5.136463 5.382957 3.057078 2.583285 7.037006 6.737756 3.088308 1.790895 0.000000 2.408736 7.393524 7.837742 1.030827 6.769615 6.393511 2.685132 4.135383 2.097397 5.145343 2.562281 2.065057 4.049165 6.545307 5.052976 7.202410 2.471567 2.973631 4.366802 4.665464 2.986804 2.566301 5.421046 4.987534 2.746209 2.962854 2.587995 0.000000 2.741457 10.902513 10.966301 4.207986 10.339227 2.704042 6.598620 7.778304 5.244606 9.115592 2.175655 2.859245 1.113089 10.329318 2.184813 10.668236 6.665960 6.913275 7.741768 7.942450 5.472125 5.200095 9.440861 9.135179 3.098554 3.200423 2.633456 4.349631 0.000000 3.455383 10.497087 10.821320 4.110062 10.549600 2.707399 6.517152 7.716905 5.166819 9.047131 2.179622 2.754911 1.106887 10.312160 2.162620 10.477726 6.811891 6.591817 7.893078 7.689747 5.098431 5.424562 9.186158 9.217257 2.605570 2.513432 3.055186 4.550345 1.777229 0.000000 9.645448 2.633925 3.125429 7.215264 2.155010 13.504929 4.727444 3.518356 6.054107 2.164913 9.667350 8.515187 11.045736 1.116074 12.230650 2.113506 4.857657 4.907818 3.774794 3.843965 6.270916 6.191892 2.415258 2.482230 9.667635 8.753936 8.697293 7.275460 11.231123 11.185322 0.000000 2.666988 12.087848 12.507115 5.135468 11.601458 2.190168 7.540315 8.962447 6.520170 10.059482 2.751879 4.235421 2.174142 11.454350 1.114828 11.990555 7.383409 7.611179 9.102248 9.283387 6.922287 6.746830 10.237068 9.890245 2.961510 4.723426 4.511525 4.928704 2.576003 3.079276 12.200631 0.000000 3.505082 11.793432 12.426006 5.138572 11.857660 2.101752 7.557231 8.981777 6.519888 10.087940 2.837755 4.209831 2.166903 11.517575 1.106997 11.884252 7.617630 7.423494 9.291175 9.126988 6.675211 6.964295 10.102004 10.068764 2.585267 4.307290 4.782190 5.211188 3.089113 2.466783 12.248351 1.783198 0.000000 0.993184 10.066160 10.181705 3.294240 9.006289 4.451527 5.396166 6.679748 4.416707 7.797760 2.026564 2.714025 2.645034 9.069695 3.337150 9.727297 5.085341 5.804266 6.605704 7.167764 5.112599 4.345439 8.204670 7.556317 2.868362 3.708208 2.578905 2.844805 2.456473 3.635353 9.866829 2.905535 4.018553 0.000000 9.569376 3.834804 2.278785 7.256274 1.022367 13.231301 5.079000 3.632271 5.885204 3.318531 9.590208 8.260784 10.770597 2.113215 12.124728 2.448778 5.258118 5.758249 3.081184 3.860346 6.078777 5.526070 4.192042 3.695941 9.899633 8.516397 8.081273 7.388664 10.689348 10.897593 2.809056 12.132423 12.371130 9.517361 0.000000 9.257340 4.472020 3.684954 7.193331 1.018685 13.251242 4.942877 3.764881 6.010608 3.022694 9.509361 8.354888 10.812270 2.121021 12.043432 3.310411 4.778242 5.584216 3.317351 4.399345 6.466339 5.730475 3.939006 2.863774 9.756073 8.789474 8.248312 7.096208 10.769403 11.090819 2.410537 11.904555 12.272526 9.248532 1.727524 0.000000 4.560324 13.341760 13.495162 6.565574 12.881343 1.025859 9.028191 10.279956 7.726723 11.576506 4.193541 5.265278 2.768684 12.842391 2.111558 13.180927 9.050684 9.220881 10.288126 10.427106 7.900869 7.753140 11.830627 11.556990 4.704839 5.431725 5.188282 6.625825 2.560024 3.104683 13.714079 2.541935 2.990547 4.383093 13.247101 13.285091 0.000000 5.114059 13.868869 14.282502 7.112273 13.717567 1.024811 9.596617 10.951512 8.406603 12.159577 4.665383 5.940492 3.394901 13.522485 2.116803 13.860614 9.632671 9.601030 11.114090 11.078534 8.538406 8.637767 12.273297 12.135372 4.791886 6.009383 6.159052 7.168664 3.703524 3.595478 14.322897 2.613816 2.383132 5.239563 14.154632 14.126004 1.694832 0.000000 10.341614 0.995343 2.391960 7.493629 4.388379 13.389597 5.405430 4.187467 6.225927 3.816474 9.841890 8.504226 10.990823 3.288529 12.285323 1.964283 6.180523 5.321508 4.711422 3.493879 5.802455 6.539217 3.518309 4.857871 9.781501 8.285642 8.774026 8.009855 11.272134 10.775695 3.534477 12.571262 12.186982 10.626346 4.350329 5.241369 13.688811 14.218894 0.000000 C10H23N3O3 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 0 210.12529999999992 AuxInfo=1/0/N:8,7,10,13,15,9,12,11,14,16,6,5,4,1,2,3/CRV:10.3,16.1/rA:39OOO1NNNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s8;s1;s4s11;s11;s5s10;s6s13;s2s3s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s4;s13;s13;s14;s15;s15;s1;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6317451 0.1020573 0.1002464 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= 7948 LenP2D= 25131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.46D-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= 193 193 193 194 194 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -783.335969554553 -783.485762767657 -0.149793213105 -783.635090451588 -0.149327683930 -782.236288363705 1.398802087882 -783.593492105989 -1.357203742284 -783.765850052771 -0.172357946781 -783.766482364760 -0.000632311989 -783.767072078671 -0.000589713910 -783.767108718438 -0.000036639768 -783.767085492143 0.000023226296 -783.767083677312 0.000001814830 -783.767085860509 -0.000002183197 -783.767085904144 -0.000000043634 -783.767085918185 -0.000000014041 -783.767085920398 -0.000000002213 -783.767085920422 -0.000000000024 -783.767085920424 -0.000000000002 -783.767085920 17 7.799454307966e+02 -3.987708093387e+03 1.345798000415e+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= 939524096 MDV= 712072160 LenX= 712072160 LenY= 712029283 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231749376. 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= 9.09D-15 1.00D-09 XBig12= 1.41D+02 4.83D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 2.66D+01 9.48D-01. 117 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 3.59D-02 4.06D-02. 117 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 1.07D-05 2.97D-04. 53 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 6.26D-10 2.66D-06. 3 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 4.13D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 524 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.788 -0.346 126.221 -2.681 -0.397 125.694 199.562 3.153 212.509 -9.476 -3.323 234.839 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1924.300S 2017-05-29T22:02:52.000+02:00 -18.81693 -18.77421 -18.75701 -13.97174 -13.96799 -13.96452 -10.04146 -9.95174 -9.94482 -9.91457 -9.91378 -9.90645 -9.89287 -9.89207 -9.88157 -9.88012 -1.02371 -0.94349 -0.92232 -0.80983 -0.80885 -0.79271 -0.71399 -0.69741 -0.67190 -0.63625 -0.60522 -0.56371 -0.54358 -0.53531 -0.52629 -0.51350 -0.46780 -0.44529 -0.43569 -0.43140 -0.42127 -0.41796 -0.41464 -0.41339 -0.39778 -0.39034 -0.38121 -0.37593 -0.36299 -0.35663 -0.35077 -0.33968 -0.33240 -0.32529 -0.31503 -0.31024 -0.29931 -0.29417 -0.28615 -0.28211 -0.27670 -0.27056 -0.26753 -0.23997 -0.22221 -0.17721 -0.16905 -0.15613 -0.05579 0.03117 0.04227 0.06603 0.06998 0.08393 0.09337 0.09659 0.10772 0.11899 0.12104 0.12221 0.12338 0.12727 0.13546 0.14946 0.15318 0.15657 0.15902 0.16471 0.17076 0.17204 0.17945 0.18341 0.18778 0.19460 0.19762 0.20315 0.20595 0.21503 0.21737 0.22517 0.22865 0.23742 0.23936 0.25240 0.25517 0.27116 0.27582 0.29048 0.30084 0.31160 0.31370 0.31817 0.32040 0.34540 0.35155 0.35735 0.35934 0.37173 0.37936 0.38620 0.39674 0.40006 0.40660 0.41918 0.42767 0.43911 0.45793 0.45892 0.46939 0.47433 0.48412 0.49724 0.50028 0.51230 0.51281 0.52974 0.55336 0.55915 0.58290 0.60766 0.61734 0.63233 0.65296 0.65734 0.67526 0.70976 0.72439 0.76340 0.77619 0.78334 0.80243 0.81474 0.83302 0.84033 0.85294 0.86868 0.88462 0.90409 0.91531 0.94331 0.95261 0.96704 0.97354 0.97712 0.99248 0.99923 1.01065 1.02049 1.02450 1.03751 1.04191 1.05295 1.06893 1.07250 1.09740 1.13254 1.15545 1.16256 1.16567 1.17533 1.18610 1.20209 1.21874 1.24319 1.25795 1.30058 1.35027 1.41740 1.43861 1.46427 1.59023 1.61985 1.65046 1.68691 22.39231 22.48569 22.53830 22.58227 22.59152 22.61924 22.63701 22.66465 22.67252 22.69276 31.47205 31.48399 31.53771 41.45524 41.49579 41.52428 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 N N N 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 -0.442037 -0.412336 -0.243413 -0.271991 -0.651487 -0.571506 -0.388352 -0.357684 -0.378553 -0.363511 -0.112146 -0.372168 -0.387348 -0.170088 -0.390507 0.147489 0.178852 0.214510 0.224026 0.194282 0.202765 0.176985 0.218480 0.203899 0.226559 0.211510 0.162349 0.262361 0.176448 0.223933 0.249420 0.207860 0.206985 0.320892 0.314266 0.277429 0.255748 0.275415 0.380662 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 O N N N C C C C C C C C C C -0.121144 -0.031674 -0.243413 -0.009630 -0.059791 -0.040342 0.005011 0.060624 0.001197 0.058869 0.114413 0.001690 0.013033 0.079332 0.024338 0.147489 0.00000 4.45689430e-02 4.50237936e-01 2.55862356e-01 1.71788007e+02 -3.45524081e-01 1.26221291e+02 -2.68128769e+00 -3.97117622e-01 1.25694489e+02 -7.2397 -3.7851 -0.0002 0.0007 0.0010 1.6130 17.8685 23.5906 30.8980 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 17.7841 23.4038 30.7581 41.8389 50.7752 73.3155 81.3722 97.5632 99.0199 120.4094 134.5824 155.6841 169.2807 175.4661 206.5575 216.7170 243.6325 266.4946 305.1498 326.6307 337.3746 369.9880 399.4404 422.8715 459.8571 476.9528 492.8492 529.9406 567.4059 575.3625 622.4659 630.3578 716.2572 720.8546 740.1119 776.6557 782.4193 805.6287 828.3157 898.0477 933.0618 940.7209 962.1749 1009.8124 1020.1961 1040.3493 1045.3632 1053.3763 1068.2263 1078.7546 1087.5167 1098.4327 1106.3825 1121.1273 1143.3875 1157.0385 1165.1784 1189.8909 1203.1474 1213.3094 1231.1731 1251.7923 1254.7573 1265.3496 1272.9191 1281.3195 1284.1885 1290.9025 1304.0146 1320.0015 1334.3885 1352.0493 1364.1638 1374.0150 1381.0008 1388.6058 1390.5206 1452.4280 1453.8308 1454.7146 1466.4398 1472.8939 1479.8154 1494.5946 1496.0170 1604.9334 1639.4361 1662.8226 2794.8485 2833.1843 2901.0559 2911.5618 2945.1449 2954.7359 2964.3416 2983.0917 2987.3898 2993.7221 3014.7519 3015.2042 3037.1738 3037.6027 3055.8711 3057.7080 3423.6836 3448.1757 3502.5692 3518.4414 3525.4918 3575.3349 3648.0985 3.9840 3.9308 5.3048 6.1971 4.7844 2.6057 2.4916 2.1930 2.5569 3.3167 3.2280 2.2700 2.1129 1.3306 2.3436 1.6040 2.6495 3.8894 4.0334 2.0039 1.6906 2.3251 3.6406 3.2225 2.9961 1.6087 2.3087 2.0793 3.1703 2.7523 1.3417 1.5128 3.8473 1.3379 1.1009 1.4304 1.4542 2.4320 2.3955 1.6324 1.6463 1.9224 1.9938 2.2453 2.5192 2.6513 2.8021 2.2944 2.4332 1.5277 2.2568 3.0268 1.6524 1.7507 1.5250 1.3297 3.0462 2.1282 1.3552 1.4899 1.3977 1.3221 1.3392 1.4805 1.3855 1.0778 1.2329 1.2088 1.2260 1.2987 1.3929 1.5090 1.5592 1.1615 1.8291 1.5606 1.4414 1.1118 1.1716 1.1023 1.0686 1.0877 1.0932 1.0846 1.0908 1.3625 1.0935 3.4815 1.0716 1.0713 1.0807 1.0693 1.0669 1.0640 1.0633 1.0814 1.0618 1.0846 1.0955 1.0879 1.1005 1.0924 1.0906 1.1031 1.0739 1.0449 1.0461 1.0641 1.0655 1.0972 1.0995 0.0007 0.0013 0.0030 0.0064 0.0073 0.0083 0.0097 0.0123 0.0148 0.0283 0.0344 0.0324 0.0357 0.0241 0.0589 0.0444 0.0927 0.1627 0.2213 0.1260 0.1134 0.1875 0.3422 0.3395 0.3733 0.2156 0.3304 0.3440 0.6014 0.5368 0.3063 0.3542 1.1629 0.4096 0.3553 0.5084 0.5245 0.9300 0.9684 0.7757 0.8445 1.0024 1.0875 1.3490 1.5448 1.6907 1.8041 1.5000 1.6359 1.0474 1.5726 2.1517 1.1917 1.2965 1.1747 1.0488 2.4366 1.7754 1.1558 1.2923 1.2482 1.2206 1.2422 1.3966 1.3227 1.0426 1.1980 1.1868 1.2283 1.3333 1.4613 1.6253 1.7096 1.2920 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