Gaussian 09 GINC-KIMIK2029 CBGUSER 000051161 EM64L-G09RevD.01 15-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 242.16539999999986 0 1 AuxInfo=1/0/N:19,12,18,13,14,15,16,6,7,8,9,10,17,11,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:40OO1ONCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s2s5;s4;s10;s10;s13;s14;s3s15s16;s1;s18;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6716.inp" -scrdir="/scratch/" chk=000051161.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 14 14 15 15 16 16 18 18 18 19 19 19 11 18 11 17 40 8 9 12 6 7 10 11 8 20 21 9 22 23 24 25 26 27 13 14 28 29 30 15 31 16 32 17 33 17 34 19 35 36 37 38 39 1.3634 1.4311 1.2235 1.3611 0.9727 1.4669 1.467 1.4625 1.5521 1.5525 1.5358 1.5141 1.5314 1.0968 1.1001 1.5344 1.1008 1.0974 1.097 1.0975 1.0936 1.0975 1.3921 1.3922 1.0957 1.0957 1.0961 1.3949 1.0862 1.3949 1.0818 1.3948 1.0866 1.3948 1.0868 1.5137 1.0957 1.0957 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 17 8 8 9 6 6 6 7 7 10 5 5 5 8 8 20 5 5 5 9 9 22 4 4 4 6 6 24 4 4 4 7 7 26 5 5 13 1 1 2 4 4 4 28 28 29 10 10 15 10 10 16 13 13 17 14 14 17 3 3 15 1 1 1 19 19 35 18 18 18 37 37 38 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 40 9 12 12 7 10 11 10 11 11 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 13 14 14 2 5 5 28 29 30 29 30 30 15 31 31 16 32 32 17 33 33 17 34 34 15 16 16 19 35 36 35 36 36 37 38 39 38 39 39 115.4489 108.892 111.1895 110.6066 110.6 106.4631 112.4393 107.8373 116.0308 106.1622 107.4813 112.5474 111.7221 110.1452 108.9441 107.6494 105.515 113.3897 108.9823 112.0413 107.6996 109.5918 104.6775 110.707 109.5268 111.2514 107.9203 110.2174 107.0913 111.369 110.1151 109.0867 112.2789 107.445 106.3392 119.8186 119.7923 120.3891 126.4139 109.5321 124.0539 110.5457 110.5743 112.2321 106.606 108.3221 108.3611 119.8004 121.466 118.7319 119.8048 123.8057 116.3261 120.0058 119.6613 120.3327 119.9979 119.3362 120.663 119.9591 120.0389 120.002 109.0159 109.4389 109.4598 109.751 109.755 109.4057 110.9743 110.5897 110.5825 108.8636 108.8615 106.855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 11 11 11 40 40 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 14 14 5 5 13 13 10 10 31 31 10 10 32 32 13 13 33 33 14 14 34 34 1 1 1 35 35 35 36 36 36 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 11 11 18 18 18 17 17 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 5 19 35 36 15 16 6 24 25 6 24 25 7 26 27 7 26 27 28 29 30 28 29 30 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 13 14 13 14 13 14 1 2 1 2 1 2 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 3 16 3 16 3 15 3 15 37 38 39 37 38 39 37 38 39 0.0055 179.9739 179.9967 -59.9586 59.9345 -179.9848 0.068 -59.4648 -178.3513 63.4516 177.2428 58.3563 -59.8408 57.7356 -67.4936 176.1625 -178.9682 55.8025 -60.5413 -59.5474 -177.3662 61.5082 176.8198 59.0009 -62.1247 -53.4397 -176.3818 66.6917 74.668 -48.2741 -165.2006 -167.0182 70.0397 -46.8868 51.8518 -68.0871 176.5504 -74.1127 165.9484 50.5859 166.5726 46.6337 -68.7288 58.5234 -121.4393 -178.5938 1.4436 -59.9999 120.0374 178.5748 -1.4559 64.7955 -115.2352 -59.9763 119.993 58.9517 178.8057 -64.5625 -176.5632 -56.7092 59.9225 -62.6104 57.2436 173.8754 -55.5638 68.4499 -174.9717 65.1027 -170.8835 -54.3051 178.4248 -57.5615 59.017 -179.9605 0.515 0.0019 -179.5226 179.9655 -3.0392 0.0031 176.9984 -0.0023 -179.8819 179.5352 -0.3444 -0.0076 179.3777 -177.2222 2.1631 -179.9495 -0.0023 -0.0707 179.8765 179.9544 0.0072 0.5774 -179.3698 179.978 -59.0981 59.0615 60.1261 -178.95 -60.7904 -60.1422 60.7818 178.9413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61887 LenC2= 11163 LenP2D= 36076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.84D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00271 0.00559 0.00574 0.00768 0.00866 0.00994 0.01018 0.01580 0.01901 0.02153 0.02155 0.02157 0.02159 0.02166 0.02168 0.02183 0.02188 0.02206 0.02221 0.02256 0.03551 0.04102 0.04301 0.04341 0.04882 0.05003 0.05256 0.05310 0.05508 0.05704 0.05813 0.05823 0.05881 0.06655 0.06905 0.07079 0.07494 0.07564 0.08122 0.08164 0.08803 0.08992 0.09217 0.09507 0.11156 0.12555 0.13564 0.13624 0.15296 0.15474 0.15742 0.15946 0.16000 0.16000 0.16004 0.16006 0.16014 0.16028 0.16152 0.16382 0.16551 0.18106 0.19914 0.21439 0.22098 0.22665 0.23862 0.24599 0.24891 0.25224 0.25401 0.26502 0.27201 0.27818 0.29486 0.30560 0.31273 0.31527 0.32286 0.33599 0.33728 0.33919 0.33955 0.34002 0.34023 0.34130 0.34147 0.34165 0.34183 0.34229 0.34237 0.34242 0.34375 0.34543 0.34564 0.34982 0.35167 0.35209 0.35227 0.35513 0.35793 0.36981 0.37567 0.42559 0.43836 0.45739 0.47049 0.47282 0.48490 0.51878 0.52402 0.52961 0.93888 RFO step: Lambda=-1.19816786D-07. 1 2 0.00116774 0.00000087 0.00000055 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.63592 2.82731 2.36932 2.65836 1.86966 2.80367 2.80081 2.78715 2.94857 2.94454 2.93944 2.91950 2.90741 2.08285 2.08915 2.91458 2.08986 2.08387 2.09065 2.11903 2.11756 2.09149 2.68808 2.67743 2.08805 2.08857 2.11761 2.65942 2.06902 2.66771 2.06640 2.66986 2.06725 2.67220 2.07525 2.88169 2.08856 2.08826 2.08895 2.08537 2.08513 2.02326 1.93410 1.93918 1.95886 1.95629 1.86564 1.96060 1.88749 1.98902 1.93154 1.82819 1.94851 1.94047 1.88955 1.92396 1.89642 1.86202 1.95867 1.88292 1.94332 1.88315 1.93029 1.86114 1.93281 1.88863 1.94564 1.90689 1.91683 1.87147 1.93725 1.93878 1.88972 1.92306 1.90333 1.86982 2.09292 2.13889 2.04966 2.13971 1.95282 2.19006 1.91428 1.91526 1.97882 1.88529 1.88363 1.88401 2.12615 2.09194 2.06491 2.12153 2.09888 2.06275 2.08674 2.11856 2.07787 2.08961 2.09202 2.10155 2.04252 2.14821 2.09244 1.86375 1.88680 1.89053 1.96610 1.96719 1.88658 1.91577 1.93699 1.93485 1.89074 1.89121 1.89309 -0.04010 3.06641 -3.13932 -1.01957 1.02073 3.13542 0.00045 -1.03371 -3.12331 1.10602 3.04361 0.95401 -1.09984 1.01540 -1.13064 3.10398 -3.06050 1.07664 -0.97192 -1.00565 -3.07408 1.10113 3.08095 1.01252 -1.09545 -0.96169 -3.11820 1.12504 1.23230 -0.92420 -2.96415 -3.04197 1.08471 -0.95524 0.94714 -1.12506 3.12161 -1.22964 2.98135 0.94483 2.99867 0.92647 -1.11005 0.78709 -2.41897 2.91221 -0.29384 -1.25752 1.81961 2.74554 -0.43235 0.70745 -2.47044 -1.44351 1.66178 1.02796 3.10658 -1.12845 -3.08941 -1.01079 1.03737 -1.05471 1.02391 3.07207 -0.99626 1.15882 -3.07670 1.07580 -3.05230 -1.00463 3.10526 -1.02284 1.02483 3.10140 -0.01936 0.02102 -3.09973 -3.10091 0.03314 -0.02227 3.11178 -0.00511 -3.13967 3.11596 -0.01861 0.00772 -3.13618 -3.12648 0.01281 3.13774 -0.01026 -0.01072 3.12447 -3.13939 0.00900 0.00451 -3.13027 3.13579 -1.05792 1.04707 1.06708 -3.12663 -1.02163 -1.07350 1.01597 3.12097 -0.00001 0.00002 -0.00011 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00005 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00006 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00010 0.00004 0.00005 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 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-0.00031 -0.00028 -0.00019 0.00117 0.00172 0.00108 0.00163 0.00126 0.00181 -0.00019 -0.00023 -0.00017 -0.00021 -0.00041 -0.00045 0.00017 0.00021 0.00022 -0.00001 0.00003 0.00004 0.00007 0.00011 0.00012 -0.00004 0.00002 0.00000 -0.00007 -0.00001 -0.00003 -0.00008 -0.00003 -0.00004 0.00032 0.00035 -0.00020 -0.00017 -0.00036 -0.00034 0.00016 0.00019 0.00009 0.00004 0.00006 0.00001 -0.00001 -0.00003 -0.00004 -0.00006 -0.00003 0.00007 0.00001 0.00012 0.00001 -0.00011 0.00002 -0.00009 0.00040 0.00038 0.00030 0.00030 0.00029 0.00021 0.00041 0.00039 0.00032 -0.00004 -0.00021 -0.00001 0.00003 -0.00003 0.00005 0.00002 0.00005 0.00004 0.00001 -0.00006 -0.00007 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00004 -0.00005 -0.00001 0.00004 -0.00005 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00005 -0.00003 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00007 -0.00008 -0.00013 -0.00002 -0.00003 -0.00002 -0.00035 -0.00001 0.00021 0.00006 0.00011 -0.00007 -0.00020 0.00009 0.00004 0.00004 0.00012 0.00002 0.00000 -0.00002 -0.00007 0.00009 -0.00003 -0.00005 0.00006 -0.00005 0.00003 0.00000 0.00001 -0.00012 0.00001 0.00005 0.00012 -0.00007 0.00000 -0.00028 0.00023 0.00008 -0.00004 0.00008 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00006 0.00011 -0.00005 0.00008 -0.00003 -0.00001 0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00003 0.00010 0.00005 0.00001 -0.00013 -0.00004 0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00004 -0.00020 -0.00027 0.00250 0.00258 0.00261 0.00005 -0.00008 -0.00035 -0.00039 -0.00041 -0.00018 -0.00022 -0.00025 0.00027 0.00019 0.00015 0.00011 0.00003 -0.00001 -0.00009 -0.00005 -0.00007 0.00013 0.00017 0.00015 0.00001 0.00016 0.00008 0.00004 0.00019 0.00010 -0.00004 0.00011 0.00003 0.00001 0.00008 0.00013 0.00033 0.00040 0.00045 0.00002 0.00008 0.00013 0.00083 0.00145 0.00069 0.00131 0.00096 0.00158 -0.00040 -0.00047 -0.00040 -0.00047 -0.00076 -0.00083 0.00018 0.00025 0.00028 -0.00010 -0.00004 0.00000 0.00009 0.00015 0.00019 -0.00014 -0.00013 -0.00009 -0.00017 -0.00016 -0.00012 -0.00020 -0.00018 -0.00015 0.00037 0.00041 -0.00023 -0.00019 -0.00037 -0.00034 0.00023 0.00026 0.00009 0.00006 0.00004 0.00001 -0.00008 -0.00006 -0.00011 -0.00009 -0.00005 0.00007 -0.00003 0.00010 0.00005 -0.00008 0.00003 -0.00010 0.00045 0.00042 0.00039 0.00030 0.00028 0.00024 0.00045 0.00042 0.00039 2.63588 2.82710 2.36931 2.65840 1.86963 2.80372 2.80083 2.78720 2.94861 2.94455 2.93938 2.91943 2.90739 2.08287 2.08916 2.91458 2.08986 2.08387 2.09063 2.11899 2.11751 2.09148 2.68812 2.67739 2.08804 2.08856 2.11758 2.65939 2.06904 2.66776 2.06637 2.66988 2.06725 2.67217 2.07524 2.88169 2.08855 2.08829 2.08893 2.08538 2.08513 2.02334 1.93401 1.93905 1.95883 1.95626 1.86562 1.96024 1.88747 1.98923 1.93160 1.82829 1.94843 1.94026 1.88964 1.92400 1.89646 1.86214 1.95870 1.88293 1.94330 1.88309 1.93037 1.86111 1.93276 1.88869 1.94559 1.90692 1.91683 1.87148 1.93714 1.93878 1.88978 1.92318 1.90326 1.86982 2.09264 2.13912 2.04974 2.13967 1.95289 2.19003 1.91426 1.91524 1.97883 1.88528 1.88365 1.88403 2.12610 2.09188 2.06502 2.12148 2.09897 2.06272 2.08673 2.11860 2.07784 2.08960 2.09201 2.10158 2.04250 2.14819 2.09248 1.86379 1.88690 1.89057 1.96611 1.96706 1.88654 1.91578 1.93697 1.93489 1.89072 1.89123 1.89305 -0.04030 3.06614 -3.13683 -1.01698 1.02334 3.13546 0.00037 -1.03406 -3.12370 1.10561 3.04343 0.95379 -1.10008 1.01568 -1.13045 3.10413 -3.06039 1.07667 -0.97194 -1.00574 -3.07413 1.10106 3.08109 1.01269 -1.09530 -0.96168 -3.11803 1.12512 1.23234 -0.92402 -2.96405 -3.04201 1.08482 -0.95521 0.94715 -1.12498 3.12174 -1.22931 2.98175 0.94528 2.99868 0.92655 -1.10991 0.78792 -2.41752 2.91290 -0.29253 -1.25657 1.82119 2.74514 -0.43282 0.70705 -2.47091 -1.44427 1.66095 1.02814 3.10682 -1.12817 -3.08951 -1.01083 1.03736 -1.05462 1.02406 3.07225 -0.99641 1.15869 -3.07679 1.07563 -3.05246 -1.00475 3.10506 -1.02303 1.02468 3.10176 -0.01895 0.02079 -3.09992 -3.10128 0.03280 -0.02204 3.11204 -0.00502 -3.13961 3.11599 -0.01859 0.00764 -3.13623 -3.12659 0.01272 3.13769 -0.01019 -0.01075 3.12457 -3.13934 0.00893 0.00455 -3.13037 3.13623 -1.05750 1.04746 1.06739 -3.12635 -1.02139 -1.07305 1.01640 3.12136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000017 0.004160 0.001168 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.131512e-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 R39 R40 R41 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 14 14 15 15 16 16 18 18 18 19 19 19 11 18 11 17 40 8 9 12 6 7 10 11 8 20 21 9 22 23 24 25 26 27 13 14 28 29 30 15 31 16 32 17 33 17 34 19 35 36 37 38 39 1.3949 1.4961 1.2538 1.4067 0.9894 1.4836 1.4821 1.4749 1.5603 1.5582 1.5555 1.5449 1.5385 1.1022 1.1055 1.5423 1.1059 1.1027 1.1063 1.1213 1.1206 1.1068 1.4225 1.4168 1.1049 1.1052 1.1206 1.4073 1.0949 1.4117 1.0935 1.4128 1.0939 1.4141 1.0982 1.5249 1.1052 1.1051 1.1054 1.1035 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 11 17 8 8 9 6 6 6 7 7 10 5 5 5 8 8 20 5 5 5 9 9 22 4 4 4 6 6 24 4 4 4 7 7 26 5 5 13 1 1 2 4 4 4 28 28 29 10 10 15 10 10 16 13 13 17 14 14 17 3 3 15 1 1 1 19 19 35 18 18 18 37 37 38 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 40 9 12 12 7 10 11 10 11 11 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 13 14 14 2 5 5 28 29 30 29 30 30 15 31 31 16 32 32 17 33 33 17 34 34 15 16 16 19 35 36 35 36 36 37 38 39 38 39 39 115.9245 110.8156 111.107 112.2342 112.0872 106.8932 112.3338 108.145 113.9622 110.6693 104.7473 111.6412 111.1806 108.2631 110.2347 108.657 106.6858 112.2238 107.8836 111.3441 107.8968 110.5973 106.6356 110.7421 108.2105 111.4771 109.2567 109.8262 107.2273 110.9965 111.0838 108.2732 110.1831 109.053 107.1327 119.9155 122.5496 117.4369 122.5966 111.8883 125.4812 109.6804 109.7362 113.3783 108.0191 107.9239 107.9457 121.8193 119.8594 118.3109 121.5547 120.2571 118.1868 119.5611 121.3843 119.0533 119.7258 119.8639 120.4102 117.0277 123.0834 119.8879 106.7852 108.1056 108.3191 112.6492 112.7119 108.0934 109.7653 110.9813 110.859 108.3312 108.3583 108.4659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 18 18 11 11 11 40 40 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 14 14 5 5 13 13 10 10 31 31 10 10 32 32 13 13 33 33 14 14 34 34 1 1 1 35 35 35 36 36 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 11 11 18 18 18 17 17 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 2 5 19 35 36 15 16 6 24 25 6 24 25 7 26 27 7 26 27 28 29 30 28 29 30 8 20 21 8 20 21 8 20 21 9 22 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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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,12,18,13,14,15,16,6,7,8,9,10,17,11,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:40OO1ONCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s2s5;s4;s10;s10;s13;s14;s3s15s16;s1;s18;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310070 0.000000 6.129374 7.151290 0.000000 5.094576 4.769240 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2.109743 3.516613 2.171117 3.907775 1.106322 3.392073 4.169407 4.679487 2.647355 4.428888 5.157568 5.532558 6.136799 6.295082 7.091476 8.231138 2.496455 2.478806 4.092536 4.965624 0.000000 5.278845 4.797475 5.835232 2.162596 2.850950 2.189697 3.351737 1.121343 2.757189 2.877722 4.274253 2.770128 3.184172 3.641420 4.094378 4.461573 4.650398 6.650808 7.665686 2.522528 3.094951 4.005510 4.197503 1.793371 0.000000 4.667818 5.373262 5.985610 2.155748 2.883339 3.378409 2.197050 2.762188 1.120562 2.949455 4.328131 2.749213 4.103686 2.777386 4.883152 3.826270 4.764982 6.161414 6.702023 4.228582 4.023079 3.092906 2.531513 3.759121 2.600317 0.000000 4.864581 5.769963 7.676254 2.109576 3.521580 3.902493 2.172143 3.393114 1.106771 4.219202 4.712939 2.652386 5.491789 4.171885 6.462828 5.377637 6.412016 6.283288 6.681584 4.962386 4.075896 2.460494 2.507945 4.205442 3.763706 1.792009 0.000000 7.173137 6.869538 8.740678 2.119882 4.979492 4.083468 4.607259 2.690453 3.406130 5.618775 6.324030 1.104948 6.229184 6.151054 7.190271 7.122698 7.591327 8.558174 9.432997 4.752247 4.210878 4.724424 5.525028 2.402860 3.111271 3.767484 3.651106 0.000000 6.864086 7.145381 8.806510 2.120795 4.984406 4.601358 4.094611 3.409520 2.690866 5.637759 6.338436 1.105224 6.582332 5.827482 7.515845 6.859484 7.635510 8.289473 8.901071 5.516896 4.712729 4.218926 4.769337 3.646909 3.787621 3.091975 2.411597 1.788284 0.000000 6.880290 6.951837 7.477657 2.177768 4.678646 4.239989 4.236202 2.796510 2.790328 4.887741 6.192818 1.120592 5.582325 5.062504 6.308986 5.849698 6.424470 8.356598 9.086106 4.931782 4.734787 4.732964 4.927556 3.077810 2.642637 2.616002 3.083555 1.799654 1.800125 0.000000 4.189520 3.018763 4.557587 4.820608 2.772244 2.770376 4.279374 3.603714 4.850112 2.184716 3.076695 5.917309 1.094876 3.425691 2.154241 3.906204 3.419199 5.059969 6.313531 2.074800 3.655531 4.901154 4.785048 4.143790 3.293976 4.715313 5.937932 6.236905 6.828819 5.887423 0.000000 3.493190 4.831820 4.630597 4.221579 2.828827 4.150253 2.607752 4.345453 2.974961 2.182769 3.674820 5.135313 3.428016 1.093492 3.911179 2.155667 3.423054 4.807440 5.092406 4.740870 4.877625 3.647030 2.078308 5.447958 4.051794 2.425115 3.526871 6.094231 5.462552 4.969865 4.346150 0.000000 5.843350 5.200918 2.600350 6.608301 4.764596 5.067471 6.056367 5.488283 6.413859 3.468019 5.118803 7.435483 2.186480 3.911907 1.093940 3.431863 2.166542 6.580680 7.561735 4.480813 6.063041 6.912351 6.271012 6.053506 4.747639 5.871209 7.457896 7.848074 8.349090 7.053758 2.496498 5.004809 0.000000 5.351879 6.410847 2.747613 6.172337 4.783985 5.921682 5.002245 5.989609 5.132154 3.457463 5.484601 6.819208 3.909925 2.177786 3.444939 1.098173 2.185789 6.374922 6.564308 6.172040 6.854025 6.071834 4.541477 6.999153 5.292770 4.247619 5.715059 7.724370 7.263529 6.300789 5.004303 2.475082 4.340979 0.000000 2.118425 2.691941 6.922694 6.991934 4.107537 5.169179 4.849748 6.565467 6.332918 4.350285 2.701231 8.433531 4.659762 4.871340 5.422771 5.608852 5.860445 1.105218 2.201122 5.177195 5.264465 4.944256 4.608228 7.339164 6.802965 6.589949 6.966159 9.011438 8.888903 8.755325 4.695765 5.079461 5.989155 6.282581 0.000000 2.121069 2.667246 8.297281 6.634504 4.158017 5.009008 4.561196 6.423722 6.092056 4.978539 2.705007 8.098298 5.543059 5.625998 6.586977 6.660090 7.090796 1.105060 2.201774 5.222236 4.734499 4.249704 4.449011 7.101720 6.939292 6.636046 6.563749 8.605551 8.426119 8.632991 5.444034 5.609314 7.228609 7.338798 1.789211 0.000000 3.398068 4.871595 8.674810 8.368165 5.833004 7.054526 5.962023 8.331079 7.458043 6.224439 4.583444 9.763442 6.873293 6.345931 7.574096 7.097129 7.681283 2.165051 1.105422 7.332726 6.972789 5.854358 5.381948 9.174984 8.666675 7.799479 7.761932 10.456833 9.962586 10.163576 7.080942 6.151713 8.259531 7.466404 2.549678 2.552855 0.000000 2.682820 4.649247 8.555106 7.098966 4.961413 6.222786 4.678333 7.324807 6.104350 5.576619 4.004683 8.426959 6.536826 5.608596 7.394141 6.583202 7.418014 2.179056 1.103532 6.747835 6.083519 4.477572 4.019975 8.205643 7.740980 6.541013 6.241497 9.172072 8.492818 8.881906 6.836500 5.168684 8.242529 6.908777 3.115421 2.549758 1.790828 0.000000 2.675741 4.659912 7.223859 7.428221 4.913274 6.347042 4.954140 7.443538 6.338568 5.017185 3.997338 8.743578 5.800741 4.844204 6.373061 5.510588 6.246130 2.177416 1.103402 6.707917 6.499808 5.136452 4.189296 8.406379 7.612715 6.487597 6.657542 9.548092 8.946317 8.994457 6.251664 4.581124 7.174823 5.767826 2.548961 3.114559 1.791028 1.790706 0.000000 6.938050 7.452826 0.989382 7.785198 6.273118 7.141874 6.915233 7.228926 7.036878 4.731821 6.837738 8.359621 4.419302 3.943469 3.244779 2.543538 1.986704 7.754275 8.114688 7.041637 8.179549 7.979917 6.640773 8.071635 6.340022 6.123396 7.781341 9.099970 8.994131 7.707158 5.364704 4.645918 3.571934 2.388823 7.345020 8.711016 8.865943 8.686399 7.309940 0.000000 0.3415458 0.3301964 0.2086304 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= 225 226 226 226 227 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 12246 NPrTT= 61887 LenC2= 11092 LenP2D= 35718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.49D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -863.076866228504 -863.126889178428 -0.050022949924 -863.354937397104 -0.228048218676 -862.288346892153 1.066590504951 -863.345719254119 -1.057372361967 -863.468344838329 -0.122625584209 -863.469064034791 -0.000719196462 -863.469341314892 -0.000277280101 -863.469413891162 -0.000072576270 -863.469419319278 -0.000005428116 -863.469233553059 0.000185766219 -863.469234165391 -0.000000612332 -863.469233981642 0.000000183749 -863.469234368155 -0.000000386513 -863.469234395610 -0.000000027455 -863.469234396473 -0.000000000863 -863.469234396608 -0.000000000135 -863.469234396612 -0.000000000005 -863.469234397 18 8.604423306140e+02 -5.047894818491e+03 1.807289112231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.29426291e-01 3.58187619e-01 1.31533801e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002388924 0.007526310 0.013392147 0.001254698 -0.032819554 -0.032361240 -0.025911534 0.015973706 -0.013852111 0.008435257 -0.002660543 -0.000723693 0.009591258 0.001150721 -0.003973439 0.003728679 0.003538404 -0.002899474 -0.000531979 0.003934533 0.006542422 -0.002758267 -0.010137798 -0.004648809 0.004652549 -0.012442252 -0.001072670 0.031473314 -0.015880160 0.009057702 0.006550130 0.033073398 0.014621070 0.009230597 -0.006118895 -0.000581807 -0.006697653 0.004762553 -0.005636109 -0.010216258 0.007725693 0.008595241 -0.006856900 -0.000851766 -0.014864365 0.004715101 -0.001573953 0.007641733 0.012098119 -0.008203729 0.001513182 -0.016484224 -0.025889385 0.000797715 -0.000165169 0.006770849 0.006166556 -0.005090870 0.001069074 -0.003264596 0.000057817 -0.003940342 0.002010190 0.003505494 -0.001835005 -0.003942362 -0.005827743 0.000821979 0.002537841 0.005625957 0.001542598 -0.002789549 -0.008514301 0.012512738 0.001527051 -0.010436403 0.011708813 0.003683221 0.005520698 -0.000860076 0.004347140 0.002566308 0.000976086 -0.005751012 0.002143528 -0.001857407 0.006027951 -0.005922179 0.013804312 0.003082951 0.002430488 -0.003863104 -0.004861461 0.006824178 -0.004225113 0.002134678 -0.004945563 0.002819968 -0.002591780 -0.002452344 0.004797566 0.006759080 -0.000204506 -0.001348393 -0.007994671 0.004950959 -0.004741814 -0.004774057 -0.002614010 -0.005840396 -0.001393829 0.003108804 -0.001988698 0.005621286 -0.005501908 0.003441956 -0.000311524 -0.004943200 0.009127123 0.012229402 0.033073398 0.009394078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -863.487477055341 -863.487501722712 -0.000024667371 -863.487501625237 0.000000097476 -863.487501845717 -0.000000220480 -863.487501898723 -0.000000053006 -863.487501910885 -0.000000012162 -863.487501911360 -0.000000000474 -863.487501911365 -0.000000000005 -863.487501911379 -0.000000000014 -863.487501911 9 8.592171560680e+02 -4.997343073351e+03 1.782883250155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13241 0.85925 0.95027 0.90663 1.15850 1.09138 1.16368 0.36100 0.28960 0.35613 1.13252 0.85915 0.97359 0.86577 1.11006 1.18654 1.08216 0.39267 0.38555 0.25359 1.13231 0.85944 0.94883 0.89895 1.16063 1.17483 1.11776 0.40295 0.41253 0.32461 1.15941 0.83087 0.83387 0.73992 0.98113 1.12547 0.90182 0.12418 0.30751 0.04191 1.17434 0.81380 0.71856 0.61715 0.85592 0.83881 0.89437 -0.00050 -0.00401 0.00134 1.17427 0.81411 0.72159 0.65834 0.88067 0.89724 0.88860 0.12005 0.14509 0.16720 1.17426 0.81412 0.72051 0.66918 0.89732 0.89366 0.87719 0.13648 0.15509 0.15496 1.17433 0.81417 0.72891 0.64541 0.89431 0.90329 0.83218 0.15903 0.15573 0.09129 1.17433 0.81416 0.72819 0.64997 0.86887 0.90700 0.85403 0.13187 0.14664 0.12819 1.17437 0.81385 0.74580 0.45329 0.84410 0.82455 0.91525 0.03477 0.04732 -0.30773 1.17467 0.81373 0.80219 0.28736 0.76805 0.84154 0.81342 0.14540 0.09192 0.05519 1.17429 0.81430 0.73487 0.68332 0.87424 0.86028 0.94114 0.15680 0.15739 0.22310 1.17438 0.81401 0.75090 0.56051 0.84314 0.83279 0.93964 0.13399 0.15687 0.15980 1.17438 0.81399 0.75105 0.55785 0.84463 0.83192 0.93810 0.13524 0.14879 0.16948 1.17433 0.81409 0.74747 0.55480 0.86255 0.84984 0.91888 0.16343 0.17566 0.11792 1.17431 0.81411 0.74176 0.54724 0.86696 0.86218 0.90804 0.19594 0.22169 0.09030 1.17448 0.81403 0.77585 0.32753 0.77650 0.78165 0.96616 0.08734 0.09724 -0.08526 1.17444 0.81421 0.75044 0.60088 0.87172 0.76968 0.93334 0.13347 0.08616 0.08501 1.17422 0.81436 0.72610 0.68255 0.92396 0.92227 0.87412 0.21298 0.20794 0.13798 0.51498 0.26680 0.51152 0.26170 0.51223 0.26046 0.51424 0.26601 0.51627 0.27514 0.51000 0.29322 0.51226 0.28742 0.51623 0.27473 0.51332 0.26313 0.51338 0.26504 0.50856 0.30526 0.51579 0.24295 0.51836 0.24547 0.51145 0.23783 0.51378 0.26841 0.51286 0.25899 0.51293 0.25903 0.50736 0.28081 0.50888 0.26303 0.50870 0.26063 0.48511 0.16170 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.268839 -0.241588 -0.432839 -0.046085 0.090228 -0.467159 -0.492774 -0.398656 -0.403250 0.454434 0.206529 -0.619748 -0.366020 -0.365423 -0.378987 -0.422541 0.284486 -0.219338 -0.676478 0.218218 0.226782 0.227311 0.219752 0.208593 0.196779 0.200323 0.209032 0.223548 0.221581 0.186183 0.241261 0.236169 0.250718 0.217812 0.228154 0.228044 0.211829 0.228097 0.230671 0.353190 0.00000 -2.70835673e-01 1.78152270e-01 1.37145347e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6884 0.4528 3.4859 3.5819 -111.2965 -106.9852 -110.8283 4.4316 -7.0240 0.4991 -1.5932 2.7181 -1.1250 4.4316 -7.0240 0.4991 -19.2139 -51.3033 1.8545 -31.6904 9.0245 24.1941 -8.3277 24.3748 40.7143 -22.6918 -3371.6682 -2967.0584 -923.1153 -1.8367 -115.8820 -13.8913 151.5134 -9.1384 64.8628 -979.6155 -653.5666 -689.8985 129.2929 -121.3342 -60.6432 0 -863.4875019 5.083E-9 2.79E-5 -1.1844779,2.020866,-0.836388,3.2947658,-5.2221962,0.371067 C01 [X(C15H21N1O3)] -0.2708357 0.1781523 1.3714535 @ 0.000040678 -0.000009518 -0.000008903 0.000010936 0.000039747 0.000103612 -0.000001706 0.000012786 0.000024361 -0.000006458 -0.000000306 -0.000003544 -0.000073916 0.000004735 -0.000028259 0.000001357 0.000018951 0.000037328 0.000055853 0.000011461 0.000026152 0.000019086 0.000010678 0.000011457 -0.000022370 0.000029555 -0.000015649 -0.000072109 0.000011535 0.000030851 -0.000033744 -0.000036131 -0.000074115 -0.000033020 0.000007855 -0.000003512 0.000045091 -0.000024185 -0.000049845 0.000124702 -0.000069984 -0.000010917 0.000013685 -0.000003206 0.000026014 -0.000054615 0.000057329 -0.000013559 -0.000004763 -0.000004421 -0.000018940 -0.000036856 -0.000001081 -0.000022028 -0.000020022 -0.000006884 -0.000039368 -0.000030561 0.000002149 -0.000016092 0.000008709 -0.000011134 -0.000002154 -0.000005234 -0.000001764 -0.000000511 0.000001919 -0.000007729 -0.000000434 -0.000012807 -0.000006871 -0.000010476 0.000011044 -0.000018604 -0.000000495 0.000022207 -0.000018224 -0.000003527 -0.000013444 -0.000002461 0.000006791 0.000009794 -0.000010008 0.000002601 0.000013383 -0.000002144 -0.000005839 0.000012315 -0.000018757 -0.000007081 0.000021718 -0.000008842 -0.000001808 -0.000022580 0.000029668 -0.000003191 0.000001314 0.000000842 -0.000010164 0.000011299 0.000001185 0.000001289 0.000007593 0.000006559 0.000015194 0.000000067 -0.000009225 0.000039108 -0.000000030 0.000009743 0.000016434 -0.000003796 0.000012584 0.000021652 0.000000522 0.000009482 0.000022050 0.000014757 -0.000005363 -0.000034484 242.16539999999986 AuxInfo=1/0/N:19,12,18,13,14,15,16,6,7,8,9,10,17,11,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:40OO1ONCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s2s5;s4;s10;s10;s13;s14;s3s15s16;s1;s18;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000051161 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:19,12,18,13,14,15,16,6,7,8,9,10,17,11,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:40OO1ONCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s2s5;s4;s10;s10;s13;s14;s3s15s16;s1;s18;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8336.inp" -scrdir="/scratch/" chk=000051161-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 000051161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000366 0.000087 0.096347 0.026559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.225017e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1491.7551444451 232 540 232 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,12,18,13,14,15,16,6,7,8,9,10,17,11,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:40OO1ONCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s2s5;s4;s10;s10;s13;s14;s3s15s16;s1;s18;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324212 0.000000 6.598277 6.830241 0.000000 5.086878 5.079809 7.439556 0.000000 2.437055 2.491474 5.813630 2.985981 0.000000 3.731182 2.846342 6.560672 2.486985 1.560316 0.000000 2.787529 3.669678 6.647211 2.492712 1.558181 2.505097 0.000000 4.945812 4.374080 6.721172 1.483636 2.563653 1.538533 2.913297 0.000000 4.304391 4.942272 6.829483 1.482124 2.573836 2.917437 1.542330 2.445728 0.000000 3.082164 3.271978 4.259886 3.798860 1.555486 2.588183 2.610783 3.184441 3.223651 0.000000 1.394871 1.253789 6.337951 4.350426 1.544934 2.514523 2.552286 3.896762 3.928438 2.455570 0.000000 6.508627 6.521489 8.080824 1.474897 4.384730 3.812400 3.816892 2.456116 2.452742 4.949188 5.804914 0.000000 3.963958 3.441944 3.698546 4.685657 2.578749 3.042708 3.919651 3.675741 4.432579 1.422473 3.111730 5.737514 0.000000 3.558770 4.442542 3.753356 4.350331 2.607385 3.816720 2.984064 4.098907 3.382992 1.416836 3.447768 5.301508 2.426549 0.000000 5.004015 4.676195 2.404440 5.792239 3.887732 4.403580 5.076359 4.816484 5.447214 2.472826 4.367256 6.668250 1.407307 2.818095 0.000000 4.688880 5.462743 2.479959 5.523145 3.908093 4.975578 4.389814 5.149870 4.626946 2.468541 4.616496 6.294287 2.811792 1.411692 2.446781 0.000000 5.311603 5.560718 1.406745 6.148577 4.408856 5.211263 5.265090 5.449364 5.525116 2.854396 4.992521 6.911792 2.436893 2.443792 1.412830 1.414067 0.000000 1.496147 2.740143 7.401044 6.503020 3.821386 4.943689 4.245807 6.290747 5.778657 4.358922 2.451302 7.946739 4.969615 4.819122 5.882938 5.757510 6.236600 0.000000 2.425198 4.230490 7.933687 7.330938 4.846370 6.140318 4.894688 7.345918 6.374568 5.256218 3.721847 8.707104 6.032518 5.340798 6.790845 6.181415 6.861458 1.524925 0.000000 4.144340 2.700520 6.339372 3.440846 2.211823 1.102195 3.486757 2.180581 3.934736 2.800944 2.784573 4.623621 2.706159 4.177173 4.020238 5.136150 5.071143 5.172530 6.504226 0.000000 3.830507 2.837257 7.609027 2.726326 2.176681 1.105533 2.746437 2.162759 3.288546 3.519264 2.679483 4.066357 4.036040 4.698428 5.427280 5.942292 6.244652 4.901910 6.114337 1.771090 0.000000 2.907824 3.660686 7.682343 2.731747 2.170093 2.740434 1.105908 3.289562 2.156417 3.532751 2.708930 4.072129 4.732516 4.045444 5.986205 5.456880 6.287807 4.187712 4.850211 3.756208 2.516405 0.000000 2.540453 4.081871 6.500144 3.448644 2.212408 3.488923 1.102739 3.929822 2.188946 2.842431 2.845785 4.630554 4.244083 2.757706 5.228754 4.105877 5.172706 3.946447 4.281573 4.370929 3.763376 1.771250 0.000000 5.830537 4.932599 7.504024 2.109742 3.516612 2.171118 3.907775 1.106322 3.392073 4.169406 4.679487 2.647354 4.428888 5.157568 5.532558 6.136799 6.295082 7.091476 8.231137 2.496455 2.478806 4.092536 4.965624 0.000000 5.278846 4.797475 5.835233 2.162595 2.850950 2.189697 3.351737 1.121342 2.757189 2.877722 4.274253 2.770128 3.184172 3.641419 4.094378 4.461574 4.650399 6.650808 7.665686 2.522528 3.094951 4.005509 4.197503 1.793370 0.000000 4.667818 5.373262 5.985611 2.155747 2.883339 3.378409 2.197050 2.762188 1.120562 2.949456 4.328131 2.749213 4.103687 2.777386 4.883153 3.826271 4.764983 6.161414 6.702023 4.228583 4.023080 3.092906 2.531513 3.759121 2.600318 0.000000 4.864581 5.769963 7.676254 2.109575 3.521579 3.902492 2.172142 3.393114 1.106771 4.219202 4.712939 2.652386 5.491790 4.171884 6.462829 5.377637 6.412017 6.283287 6.681583 4.962386 4.075895 2.460494 2.507945 4.205442 3.763706 1.792009 0.000000 7.173137 6.869538 8.740678 2.119883 4.979492 4.083468 4.607259 2.690453 3.406130 5.618775 6.324030 1.104948 6.229185 6.151053 7.190271 7.122698 7.591327 8.558174 9.432997 4.752247 4.210878 4.724424 5.525028 2.402860 3.111270 3.767484 3.651106 0.000000 6.864086 7.145381 8.806511 2.120796 4.984406 4.601358 4.094611 3.409521 2.690866 5.637759 6.338436 1.105224 6.582332 5.827482 7.515846 6.859485 7.635511 8.289473 8.901071 5.516896 4.712729 4.218926 4.769338 3.646909 3.787620 3.091975 2.411598 1.788284 0.000000 6.880291 6.951838 7.477657 2.177768 4.678645 4.239988 4.236201 2.796510 2.790328 4.887741 6.192818 1.120592 5.582325 5.062504 6.308986 5.849699 6.424470 8.356597 9.086105 4.931782 4.734787 4.732964 4.927556 3.077809 2.642637 2.616002 3.083555 1.799653 1.800125 0.000000 4.189520 3.018763 4.557587 4.820608 2.772245 2.770376 4.279374 3.603714 4.850112 2.184716 3.076695 5.917309 1.094875 3.425690 2.154241 3.906205 3.419199 5.059970 6.313531 2.074801 3.655531 4.901154 4.785048 4.143789 3.293976 4.715313 5.937932 6.236904 6.828818 5.887422 0.000000 3.493191 4.831820 4.630597 4.221579 2.828827 4.150252 2.607751 4.345452 2.974961 2.182769 3.674820 5.135312 3.428016 1.093492 3.911179 2.155666 3.423054 4.807440 5.092407 4.740870 4.877625 3.647029 2.078308 5.447957 4.051794 2.425115 3.526871 6.094230 5.462552 4.969864 4.346149 0.000000 5.843350 5.200918 2.600350 6.608301 4.764597 5.067471 6.056367 5.488282 6.413859 3.468019 5.118804 7.435483 2.186480 3.911907 1.093939 3.431863 2.166541 6.580681 7.561736 4.480813 6.063041 6.912351 6.271012 6.053506 4.747640 5.871209 7.457896 7.848074 8.349090 7.053758 2.496498 5.004808 0.000000 5.351879 6.410847 2.747614 6.172337 4.783985 5.921681 5.002245 5.989609 5.132155 3.457463 5.484602 6.819208 3.909925 2.177787 3.444940 1.098173 2.185790 6.374922 6.564308 6.172041 6.854026 6.071834 4.541478 6.999153 5.292771 4.247620 5.715059 7.724370 7.263530 6.300789 5.004303 2.475082 4.340979 0.000000 2.118425 2.691941 6.922694 6.991933 4.107538 5.169179 4.849748 6.565466 6.332919 4.350286 2.701231 8.433531 4.659762 4.871340 5.422772 5.608852 5.860445 1.105219 2.201123 5.177194 5.264465 4.944256 4.608228 7.339164 6.802965 6.589949 6.966158 9.011439 8.888903 8.755325 4.695765 5.079462 5.989155 6.282581 0.000000 2.121068 2.667246 8.297281 6.634503 4.158017 5.009008 4.561196 6.423722 6.092056 4.978539 2.705006 8.098297 5.543059 5.625997 6.586977 6.660090 7.090796 1.105060 2.201773 5.222235 4.734499 4.249704 4.449010 7.101720 6.939292 6.636046 6.563749 8.605552 8.426119 8.632991 5.444034 5.609314 7.228609 7.338798 1.789210 0.000000 3.398067 4.871595 8.674810 8.368165 5.833004 7.054526 5.962023 8.331078 7.458042 6.224439 4.583444 9.763442 6.873293 6.345931 7.574096 7.097129 7.681283 2.165051 1.105422 7.332726 6.972789 5.854358 5.381947 9.174984 8.666674 7.799478 7.761932 10.456833 9.962586 10.163575 7.080942 6.151713 8.259531 7.466404 2.549678 2.552855 0.000000 2.682820 4.649247 8.555106 7.098965 4.961413 6.222785 4.678333 7.324807 6.104350 5.576619 4.004683 8.426959 6.536826 5.608596 7.394142 6.583203 7.418014 2.179055 1.103532 6.747835 6.083519 4.477572 4.019975 8.205643 7.740980 6.541012 6.241497 9.172072 8.492818 8.881906 6.836500 5.168685 8.242529 6.908777 3.115421 2.549758 1.790828 0.000000 2.675741 4.659912 7.223860 7.428221 4.913275 6.347042 4.954140 7.443538 6.338568 5.017186 3.997339 8.743578 5.800742 4.844204 6.373062 5.510589 6.246131 2.177417 1.103402 6.707918 6.499809 5.136452 4.189296 8.406379 7.612716 6.487597 6.657542 9.548092 8.946318 8.994457 6.251664 4.581125 7.174823 5.767826 2.548962 3.114560 1.791027 1.790706 0.000000 6.938051 7.452826 0.989382 7.785197 6.273117 7.141874 6.915232 7.228925 7.036878 4.731820 6.837739 8.359620 4.419302 3.943469 3.244779 2.543537 1.986704 7.754275 8.114688 7.041637 8.179549 7.979916 6.640773 8.071635 6.340022 6.123396 7.781340 9.099970 8.994131 7.707157 5.364704 4.645917 3.571933 2.388822 7.345020 8.711016 8.865942 8.686399 7.309940 0.000000 C15H21NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,12,18,13,14,15,16,6,7,8,9,10,17,11,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:40OO1ONCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s2s5;s4;s10;s10;s13;s14;s3s15s16;s1;s18;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3415458 0.3301963 0.2086304 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= 12246 NPrTT= 61887 LenC2= 11092 LenP2D= 35718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.49D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 228 228 228 228 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -863.111492067694 -863.116688314600 -0.005196246906 -863.339086978005 -0.222398663405 -862.529012462846 0.810074515160 -863.408893082390 -0.879880619545 -863.484850068153 -0.075956985763 -863.487360851921 -0.002510783768 -863.487505288415 -0.000144436494 -863.487546397101 -0.000041108686 -863.487550715640 -0.000004318539 -863.487535634985 0.000015080655 -863.487535898335 -0.000000263351 -863.487535914802 -0.000000016466 -863.487536091554 -0.000000176752 -863.487536130021 -0.000000038467 -863.487536131208 -0.000000001187 -863.487536131287 -0.000000000079 -863.487536131325 -0.000000000038 -863.487536131 18 8.592170301045e+02 -4.997342793714e+03 1.782883083033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606158. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 2.74D+02 7.93D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.09D+02 2.92D+00. 120 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 3.10D-01 4.27D-02. 120 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.15D-04 8.24D-04. 68 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 9.29D-09 7.36D-06. 6 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 7.94D-13 9.42D-08. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 6.21D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 556 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.920 13.378 193.644 -3.323 -2.738 165.057 233.880 42.706 334.421 -5.331 -8.839 342.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3570.400S 2017-05-16T05:03:48.000+02:00 -18.80033 -18.79468 -18.75446 -13.98144 -10.01980 -9.96941 -9.95404 -9.93134 -9.91511 -9.91337 -9.91149 -9.91050 -9.90937 -9.90571 -9.90506 -9.90407 -9.89532 -9.89378 -9.88922 -1.00179 -0.97179 -0.92353 -0.83626 -0.78363 -0.74319 -0.69990 -0.68428 -0.67483 -0.67054 -0.63188 -0.58596 -0.57162 -0.56769 -0.55078 -0.53718 -0.50659 -0.49563 -0.48708 -0.45480 -0.43791 -0.43085 -0.42025 -0.40980 -0.40683 -0.39787 -0.39300 -0.38561 -0.38039 -0.36966 -0.36250 -0.36246 -0.35506 -0.35048 -0.34456 -0.34252 -0.33683 -0.32425 -0.31531 -0.31421 -0.30188 -0.30004 -0.29901 -0.29106 -0.28486 -0.28073 -0.26761 -0.25207 -0.22927 -0.22232 -0.19523 -0.15616 -0.05030 -0.04060 -0.01686 0.02989 0.05208 0.07431 0.08140 0.08580 0.09687 0.10288 0.10567 0.11032 0.11810 0.12497 0.13230 0.13473 0.14155 0.15109 0.15492 0.15589 0.15893 0.16272 0.16458 0.16973 0.17373 0.17768 0.18169 0.18692 0.19033 0.19344 0.20330 0.20472 0.20875 0.21071 0.21664 0.22535 0.23658 0.24414 0.24825 0.25807 0.26591 0.27248 0.27359 0.28715 0.28965 0.29405 0.29708 0.30146 0.30708 0.31165 0.32412 0.33495 0.33788 0.34389 0.34805 0.35053 0.35901 0.36252 0.37064 0.37463 0.38071 0.39892 0.40495 0.40701 0.41311 0.41865 0.43337 0.43690 0.45102 0.45518 0.45877 0.46750 0.49119 0.49400 0.49956 0.50786 0.51853 0.53111 0.54538 0.55702 0.56968 0.59136 0.59932 0.60820 0.62371 0.63276 0.63544 0.65868 0.69984 0.70843 0.73194 0.73532 0.76302 0.77597 0.78633 0.80985 0.83665 0.84386 0.85604 0.86667 0.87521 0.88723 0.89939 0.92266 0.92781 0.93394 0.95903 0.96473 0.97698 0.98600 1.00969 1.03002 1.03179 1.03836 1.04662 1.05783 1.06355 1.06718 1.07432 1.08499 1.09242 1.09331 1.13224 1.15528 1.16159 1.19976 1.20583 1.22684 1.23681 1.25704 1.26652 1.27741 1.29775 1.36556 1.40289 1.44329 1.49319 1.53732 1.57334 1.71530 1.72261 1.79738 22.30656 22.47194 22.49410 22.54024 22.56426 22.57980 22.60419 22.60680 22.61821 22.65098 22.68155 22.69781 22.71764 22.72531 22.78876 31.55052 41.51629 41.52450 41.58487 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.268690 -0.241433 -0.432845 -0.046153 0.090121 -0.467272 -0.492418 -0.398647 -0.403314 0.454651 0.206125 -0.619634 -0.366306 -0.365342 -0.379027 -0.422540 0.284486 -0.219383 -0.676419 0.218244 0.226835 0.227219 0.219717 0.208597 0.196770 0.200336 0.209039 0.223539 0.221546 0.186176 0.241275 0.236191 0.250731 0.217837 0.228187 0.228065 0.211809 0.228081 0.230656 0.353190 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C C C C C C C C C C -0.268690 -0.241433 -0.079655 -0.046153 0.090121 -0.022193 -0.045481 0.006720 0.006061 0.454651 0.206125 0.011626 -0.125031 -0.129151 -0.128296 -0.204703 0.284486 0.236869 -0.005873 0.00000 2.02090652e-01 1.67678286e-01 -1.38458906e+00 1.67920292e+02 1.33780000e+01 1.93644479e+02 -3.32310857e+00 -2.73844317e+00 1.65056880e+02 -6.5922 -4.7528 -0.0007 0.0003 0.0005 1.1742 24.3371 32.7628 48.0900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2175 32.4548 48.0134 66.0162 72.1453 91.8637 121.1978 138.3651 172.4764 188.2216 204.6052 235.6488 249.5599 254.7923 265.4002 309.0863 332.8718 345.7706 352.1742 360.7994 372.2253 376.7594 408.3516 410.8554 459.0541 482.1813 495.3052 526.1881 546.0214 625.4257 636.8599 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