Gaussian 09 GINC-KIMIK2019 CBGUSER 000283624 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:15,16,11,12,5,6,7,8,9,10,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:40O1O1NNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s5;s6;s1s3s7;s2s4s8;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1222.inp" -scrdir="/scratch/" chk=000283624.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000283624 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 13 14 9 13 33 10 14 34 7 11 17 18 8 12 19 20 13 21 22 14 23 24 10 25 26 27 28 15 29 30 16 31 32 35 36 37 38 39 40 1.2195 1.2195 1.479 1.3984 1.0113 1.479 1.3984 1.0113 1.5324 1.5353 1.1063 1.1096 1.5324 1.5353 1.1063 1.1096 1.5171 1.107 1.1134 1.5171 1.107 1.1134 1.5434 1.1183 1.1133 1.1133 1.1184 1.5263 1.1076 1.1085 1.5263 1.1085 1.1076 1.0965 1.0956 1.0966 1.0965 1.0956 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 10 10 14 7 7 7 11 11 17 8 8 8 12 12 19 5 5 5 13 13 21 6 6 6 14 14 23 3 3 3 10 10 25 4 4 4 9 9 27 5 5 5 15 15 29 6 6 6 16 16 31 1 1 3 2 2 4 11 11 11 35 35 36 12 12 12 38 38 39 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 33 33 14 34 34 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 3 7 7 4 8 8 35 36 37 36 37 37 38 39 40 39 40 40 120.7489 116.8199 121.8143 120.749 116.8188 121.8142 111.2321 110.4263 109.5693 109.8027 109.6852 105.9883 111.2319 110.4267 109.5698 109.8023 109.685 105.9883 111.3972 111.0397 109.9222 111.2153 107.7322 105.299 111.4007 111.0399 109.922 111.2122 107.7316 105.2988 112.7464 108.8754 109.1162 108.4172 110.2902 107.2331 112.7463 109.1165 108.8759 110.2887 108.4184 107.2327 111.5353 110.0661 109.8338 109.7904 109.6689 105.7848 111.5354 109.8337 110.066 109.669 109.7905 105.7847 120.8374 123.6805 115.4599 120.8374 123.6796 115.4607 111.6807 111.8687 111.0815 107.4662 107.1832 107.3126 111.6808 111.8687 111.0814 107.4664 107.1831 107.3125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 33 33 33 9 9 33 33 14 14 14 34 34 34 10 10 34 34 11 11 11 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 12 12 12 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 5 5 21 21 22 22 6 6 23 23 24 24 3 3 3 25 25 25 26 26 26 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 25 26 10 25 26 1 7 1 7 9 27 28 9 27 28 2 8 2 8 13 21 22 13 21 22 13 21 22 15 29 30 15 29 30 15 29 30 14 23 24 14 23 24 14 23 24 16 31 32 16 31 32 16 31 32 1 3 1 3 1 3 2 4 2 4 2 4 4 27 28 4 27 28 4 27 28 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 80.3672 -39.9901 -156.7255 -90.7884 148.8543 32.1189 2.6048 -179.0471 173.3125 -8.3395 80.4205 -156.674 -39.9386 -90.7281 32.1774 148.9128 2.6118 -179.0437 173.3121 -8.3435 177.9928 -57.4555 58.6555 -59.8305 64.7212 -179.1678 56.5499 -178.8984 -62.7874 -179.9945 57.8878 -58.1918 57.4683 -64.6494 179.2711 -58.6193 179.263 63.1835 177.9818 -57.4678 58.643 -59.8419 64.7085 -179.1807 56.539 -178.9106 -62.7998 -179.9976 -58.1946 57.8847 57.4652 179.2681 -64.6526 -58.6221 63.1808 179.2601 -103.8766 77.828 131.6705 -46.6249 16.755 -161.5404 -103.9111 77.7971 131.6353 -46.6565 16.722 -161.5698 67.574 -54.6745 -171.8047 -171.8061 65.9454 -51.1848 -54.6754 -176.9238 65.946 59.9567 -60.5475 179.5593 -177.7668 61.7289 -58.1642 -61.9413 177.5544 57.6612 59.9571 -60.5475 179.5595 -61.9411 177.5544 57.6614 -177.7665 61.7289 -58.1641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 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= 10440 NPrTT= 51768 LenC2= 9173 LenP2D= 28661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.51D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00168 0.00179 0.00270 0.00299 0.00338 0.00376 0.00417 0.00539 0.00670 0.00787 0.01101 0.01225 0.01790 0.02146 0.03167 0.03386 0.03505 0.03525 0.03527 0.04042 0.04132 0.04151 0.04374 0.04573 0.04808 0.04825 0.04866 0.04962 0.05331 0.05432 0.05460 0.05501 0.05517 0.05539 0.05561 0.05571 0.08282 0.08311 0.08328 0.08401 0.09113 0.09192 0.09489 0.10015 0.12153 0.12187 0.12200 0.12251 0.12718 0.12916 0.12988 0.13124 0.15771 0.15976 0.15988 0.16000 0.16000 0.16001 0.16047 0.16135 0.20322 0.21806 0.21898 0.21917 0.22045 0.22227 0.22770 0.23091 0.23424 0.24378 0.24997 0.25574 0.25989 0.27367 0.28940 0.29040 0.29140 0.29275 0.29725 0.29765 0.30604 0.30746 0.31438 0.31735 0.31978 0.32246 0.32247 0.32268 0.32580 0.32644 0.32665 0.32754 0.32794 0.32854 0.32890 0.32925 0.32973 0.32998 0.33358 0.34066 0.34071 0.34095 0.34174 0.34218 0.35454 0.36135 0.36829 0.45693 0.45753 0.45973 0.46089 0.79933 0.95628 RFO step: Lambda=-3.20962745D-09. 1 2 0.00064152 0.00000022 0.00000009 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.40777 2.40778 2.77762 2.61116 1.92876 2.77760 2.61115 1.92876 2.93120 2.91969 2.09799 2.09152 2.93119 2.91969 2.09799 2.09151 2.89334 2.09365 2.09094 2.89334 2.09365 2.09094 2.94351 2.09127 2.07983 2.07983 2.09127 2.91765 2.09631 2.09556 2.91765 2.09555 2.09631 2.09028 2.09195 2.08875 2.09027 2.09195 2.08875 2.14688 2.05532 2.07633 2.14685 2.05532 2.07635 1.96643 1.91004 1.89463 1.90558 1.91940 1.86499 1.96645 1.91001 1.89462 1.90558 1.91943 1.86498 1.94718 1.91841 1.89899 1.94533 1.87743 1.87402 1.94714 1.91840 1.89901 1.94535 1.87746 1.87401 1.99055 1.91497 1.87247 1.87271 1.90462 1.90766 1.99051 1.87249 1.91496 1.90465 1.87271 1.90767 1.96470 1.90986 1.90455 1.91163 1.91357 1.85636 1.96470 1.90455 1.90987 1.91357 1.91162 1.85636 2.12816 2.13281 2.02195 2.12814 2.13280 2.02198 1.93686 1.93747 1.94533 1.87889 1.88180 1.88077 1.93687 1.93746 1.94532 1.87889 1.88181 1.88077 1.01898 -1.08220 3.13037 -2.01787 2.16413 0.09352 0.02542 -3.09229 3.06107 -0.05664 1.01858 3.13000 -1.08256 -2.01822 0.09319 2.16382 0.02538 -3.09232 3.06099 -0.05672 3.09061 -1.02546 1.02206 -1.06909 1.09803 -3.13763 0.96043 3.12754 -1.10812 3.10441 0.97450 -1.05015 0.97840 -1.15152 3.10702 -1.06264 3.09063 1.06598 3.09066 -1.02542 1.02210 -1.06904 1.09806 -3.13761 0.96044 3.12755 -1.10812 3.10441 -1.05014 0.97451 0.97842 3.10705 -1.15148 -1.06262 1.06601 3.09066 -1.14926 1.96838 2.98204 -0.18351 0.93213 -2.23342 -1.14919 1.96844 2.98213 -0.18342 0.93220 -2.23335 0.70499 -1.38843 2.82963 2.82966 0.73624 -1.32889 -1.38842 2.80135 0.73622 1.02916 -1.05959 3.12683 -3.12511 1.06933 -1.02744 -1.09434 3.10009 1.00333 1.02935 -1.05940 3.12702 -1.09416 3.10027 1.00351 -3.12492 1.06951 -1.02725 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 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0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00006 0.00002 0.00000 0.00001 0.00003 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00011 0.00011 0.00013 0.00003 -0.00002 -0.00009 -0.00015 0.00017 0.00016 0.00012 0.00024 0.00023 0.00020 0.00009 0.00008 0.00002 0.00001 -0.00017 -0.00018 -0.00016 -0.00016 -0.00017 -0.00016 -0.00016 -0.00017 -0.00016 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00019 -0.00020 -0.00018 -0.00018 -0.00019 -0.00017 -0.00017 -0.00017 -0.00016 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00002 0.00041 0.00047 0.00042 0.00047 0.00039 0.00045 0.00037 0.00038 0.00036 0.00037 0.00035 0.00036 -0.00014 -0.00012 -0.00011 -0.00017 -0.00014 -0.00014 -0.00014 -0.00012 -0.00011 -0.00022 -0.00021 -0.00023 -0.00022 -0.00021 -0.00023 -0.00021 -0.00020 -0.00022 -0.00025 -0.00025 -0.00027 -0.00024 -0.00023 -0.00025 -0.00025 -0.00024 -0.00026 2.40776 2.40776 2.77760 2.61116 1.92876 2.77761 2.61115 1.92876 2.93123 2.91969 2.09799 2.09151 2.93122 2.91969 2.09799 2.09151 2.89336 2.09364 2.09094 2.89336 2.09364 2.09094 2.94351 2.09128 2.07982 2.07983 2.09128 2.91764 2.09631 2.09556 2.91765 2.09555 2.09632 2.09028 2.09195 2.08875 2.09028 2.09195 2.08875 2.14686 2.05533 2.07633 2.14686 2.05533 2.07633 1.96645 1.91002 1.89460 1.90559 1.91940 1.86502 1.96647 1.91000 1.89459 1.90559 1.91941 1.86501 1.94713 1.91843 1.89899 1.94534 1.87746 1.87402 1.94710 1.91843 1.89900 1.94535 1.87747 1.87401 1.99053 1.91495 1.87246 1.87273 1.90465 1.90766 1.99053 1.87246 1.91496 1.90465 1.87273 1.90765 1.96469 1.90988 1.90454 1.91163 1.91358 1.85636 1.96469 1.90454 1.90988 1.91359 1.91162 1.85636 2.12816 2.13282 2.02195 2.12816 2.13280 2.02196 1.93685 1.93748 1.94533 1.87888 1.88180 1.88077 1.93686 1.93748 1.94533 1.87889 1.88180 1.88078 1.01897 -1.08221 3.13038 -2.01776 2.16425 0.09365 0.02545 -3.09231 3.06098 -0.05679 1.01875 3.13015 -1.08244 -2.01798 0.09342 2.16402 0.02548 -3.09224 3.06100 -0.05671 3.09044 -1.02564 1.02190 -1.06925 1.09786 -3.13779 0.96027 3.12737 -1.10828 3.10443 0.97452 -1.05014 0.97843 -1.15148 3.10705 -1.06264 3.09063 1.06598 3.09047 -1.02562 1.02192 -1.06923 1.09787 -3.13778 0.96027 3.12737 -1.10828 3.10442 -1.05014 0.97451 0.97843 3.10705 -1.15148 -1.06265 1.06598 3.09064 -1.14885 1.96885 2.98245 -0.18304 0.93252 -2.23297 -1.14882 1.96882 2.98249 -0.18305 0.93255 -2.23299 0.70485 -1.38855 2.82952 2.82950 0.73610 -1.32902 -1.38856 2.80123 0.73611 1.02894 -1.05980 3.12660 -3.12533 1.06912 -1.02767 -1.09455 3.09989 1.00311 1.02910 -1.05965 3.12676 -1.09440 3.10004 1.00326 -3.12517 1.06927 -1.02751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.002452 0.000642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.938230e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 13 14 9 13 33 10 14 34 7 11 17 18 8 12 19 20 13 21 22 14 23 24 10 25 26 27 28 15 29 30 16 31 32 35 36 37 38 39 40 1.2741 1.2741 1.4699 1.3818 1.0207 1.4698 1.3818 1.0207 1.5511 1.545 1.1102 1.1068 1.5511 1.545 1.1102 1.1068 1.5311 1.1079 1.1065 1.5311 1.1079 1.1065 1.5576 1.1067 1.1006 1.1006 1.1067 1.544 1.1093 1.1089 1.544 1.1089 1.1093 1.1061 1.107 1.1053 1.1061 1.107 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 13 10 10 14 7 7 7 11 11 17 8 8 8 12 12 19 5 5 5 13 13 21 6 6 6 14 14 23 3 3 3 10 10 25 4 4 4 9 9 27 5 5 5 15 15 29 6 6 6 16 16 31 1 1 3 2 2 4 11 11 11 35 35 36 12 12 12 38 38 39 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 33 33 14 34 34 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 3 7 7 4 8 8 35 36 37 36 37 37 38 39 40 39 40 40 123.0074 117.761 118.9649 123.0054 117.7614 118.9663 112.6682 109.4373 108.5542 109.1819 109.9738 106.856 112.6692 109.4358 108.5537 109.1819 109.975 106.8557 111.5654 109.917 108.8041 111.459 107.5687 107.3733 111.5628 109.9163 108.8051 111.4602 107.5704 107.3729 114.0499 109.7199 107.2846 107.2985 109.1268 109.3009 114.0478 107.2855 109.7194 109.1285 107.2981 109.3014 112.5692 109.4272 109.1225 109.5283 109.6396 106.3615 112.5693 109.1228 109.4275 109.6397 109.5278 106.3613 121.9346 122.2012 115.8495 121.9336 122.2006 115.851 110.9741 111.0086 111.4591 107.6525 107.8194 107.7602 110.9745 111.0081 111.4589 107.6527 107.8195 107.7603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 33 33 33 9 9 33 33 14 14 14 34 34 34 10 10 34 34 11 11 11 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 12 12 12 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 5 5 21 21 22 22 6 6 23 23 24 24 3 3 3 25 25 25 26 26 26 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 10 25 26 10 25 26 1 7 1 7 9 27 28 9 27 28 2 8 2 8 13 21 22 13 21 22 13 21 22 15 29 30 15 29 30 15 29 30 14 23 24 14 23 24 14 23 24 16 31 32 16 31 32 16 31 32 1 3 1 3 1 3 2 4 2 4 2 4 4 27 28 4 27 28 4 27 28 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 58.3834 -62.0054 179.3571 -115.6155 123.9957 5.3583 1.4563 -177.1752 175.3864 -3.2451 58.3604 179.3357 -62.0261 -115.6357 5.3395 123.9777 1.4543 -177.177 175.3816 -3.2497 177.0789 -58.7545 58.56 -61.2541 62.9124 -179.773 55.0283 179.1949 -63.4906 177.8697 55.8347 -60.1693 56.058 -65.977 178.019 -60.8847 177.0803 61.0763 177.0818 -58.7524 58.5618 -61.2516 62.9142 -179.7716 55.0294 179.1952 -63.4906 177.8698 -60.1689 55.8352 56.0595 178.0208 -65.9752 -60.8837 61.0777 177.0817 -65.8475 112.78 170.8581 -10.5144 53.407 -127.9655 -65.844 112.7833 170.8635 -10.5092 53.4112 -127.9615 40.3931 -79.5513 162.1256 162.1278 42.1834 -76.1396 -79.5503 160.5053 42.1822 58.9667 -60.71 179.1541 -179.0555 61.2678 -58.868 -62.7011 177.6222 57.4864 58.9774 -60.6993 179.1652 -62.6908 177.6324 57.4969 -179.0447 61.2786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:15,16,11,12,5,6,7,8,9,10,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:40O1O1NNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s5;s6;s1s3s7;s2s4s8;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.952127 0.000000 2.278392 4.410694 0.000000 4.409512 2.278392 3.085844 0.000000 3.366881 6.899655 3.168266 4.910464 0.000000 6.898999 3.367178 4.910766 3.168040 6.098386 0.000000 2.416762 6.765862 2.465957 5.045789 1.532382 6.539803 0.000000 6.765011 2.416753 5.046218 2.465968 6.539664 1.532379 6.921158 0.000000 2.789218 3.338535 1.479037 2.516949 4.507093 4.834599 3.853756 4.592142 0.000000 3.337588 2.789220 2.516957 1.479030 4.834589 4.506913 4.591868 3.853758 1.543442 0.000000 4.693355 8.287781 4.552538 6.330127 1.535291 7.073431 2.531665 7.713038 5.961053 6.354837 0.000000 8.287084 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3.464445 3.974665 3.415289 4.267371 4.844571 5.227916 2.235682 3.427337 4.042011 3.850487 2.278883 2.885967 5.974682 6.269469 5.251565 4.549092 3.878428 0.000000 5.453166 7.952199 6.290527 6.575790 2.828135 5.932748 4.284501 6.465581 7.450700 7.354451 2.197708 5.975718 5.264135 6.965417 1.106126 5.927392 3.121771 2.637054 5.023783 6.770809 4.815069 4.484316 5.902355 7.437887 8.005394 8.171066 7.140671 8.412127 3.107825 2.552685 7.027399 5.390696 6.386258 5.874234 0.000000 5.807038 7.064655 5.979552 6.135386 2.842715 4.610951 4.272309 5.450980 7.164562 7.121104 2.198812 4.454580 5.286510 6.170697 1.107010 4.195981 2.598030 3.211234 3.773077 5.391394 4.449671 4.805648 5.063152 6.346376 7.911986 7.680086 7.174331 8.118800 2.542825 3.109339 5.523010 4.000599 5.828624 5.577686 1.786511 0.000000 6.543795 8.558141 6.930826 7.592154 3.533685 6.258855 4.773748 7.156812 8.247433 8.393848 2.203218 6.135341 6.059697 7.733774 1.105318 5.629508 3.803575 3.835958 5.339685 6.925035 4.938987 4.931820 6.797525 8.086637 8.853975 8.820849 8.346502 9.449974 2.533297 2.526110 7.204637 5.745243 6.778727 7.045076 1.787045 1.787086 0.000000 7.952294 5.453156 6.575498 6.290632 5.932526 2.828224 6.465059 4.284564 7.354383 7.450775 5.975263 2.197711 6.965229 5.264188 5.927280 1.106124 5.023788 6.770834 3.121926 2.637161 5.901536 7.437242 4.815111 4.484363 8.412013 7.140706 8.171056 8.005595 5.389927 7.026841 2.552623 3.107822 5.873695 6.386402 6.741848 5.007300 6.317368 0.000000 7.064593 5.806775 6.135008 5.979451 4.610650 2.842623 5.450465 4.272248 7.120871 7.164407 4.454153 2.198808 6.170418 5.286347 4.195864 1.107012 3.772912 5.391285 2.597937 3.211100 5.062444 6.345793 4.449641 4.805627 8.118511 7.174219 7.679828 7.911928 3.999934 5.522541 3.109339 2.542882 5.577139 5.828598 5.007249 3.245849 4.578991 1.786513 0.000000 8.558272 6.543752 7.591821 6.930795 6.258664 3.533684 7.156375 4.773753 8.393681 8.247370 6.134982 2.203217 7.733606 6.059667 5.629456 1.105318 5.339597 6.925101 3.803538 3.836018 6.796826 8.086141 4.938933 4.931896 9.449768 8.346429 8.820700 8.854023 5.744585 7.204243 2.526176 2.533217 7.044507 6.778714 6.317459 4.579009 5.921452 1.787044 1.787089 0.000000 0.4166705 0.3867112 0.2235880 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= 201 202 202 202 202 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 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 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= 10440 NPrTT= 51768 LenC2= 9506 LenP2D= 30124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.40D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 206 206 206 206 206 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -730.219473669980 -730.161543639378 0.057930030602 -730.530165965740 -0.368622326362 -730.460374081698 0.069791884042 -730.641511832381 -0.181137750683 -730.694537938984 -0.053026106604 -730.695079276846 -0.000541337862 -730.695124120692 -0.000044843846 -730.695125317049 -0.000001196357 -730.695127161204 -0.000001844155 -730.695127248414 -0.000000087211 -730.695127274946 -0.000000026532 -730.695127360981 -0.000000086035 -730.695127365092 -0.000000004111 -730.695127365161 -0.000000000069 -730.695127365180 -0.000000000019 -730.695127365188 -0.000000000009 -730.695127365 17 7.275122534726e+02 -3.929657459139e+03 1.357812818708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.70618289e-04 2.21680505e+00 -1.38142262e-04 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031643294 -0.056427736 -0.029614509 0.031655710 -0.056409508 0.029635566 0.003414909 -0.008825697 -0.005275593 -0.003406307 -0.008827429 0.005285213 -0.002743513 0.002310842 -0.001257674 0.002741860 0.002312014 0.001250369 -0.008457274 -0.003013984 0.006802331 0.008453955 -0.003020991 -0.006803069 -0.003215540 -0.006769515 0.006456933 0.003203462 -0.006774394 -0.006459335 -0.001104271 0.000384169 0.000190461 0.001103105 0.000383647 -0.000190266 0.032667874 0.042790812 0.031660764 -0.032676782 0.042768700 -0.031662890 -0.003519119 0.006049056 -0.000467868 0.003522049 0.006050576 0.000459390 0.002025554 0.001902140 0.000755399 -0.000667951 0.000091549 0.000985609 -0.002024570 0.001900936 -0.000756022 0.000667575 0.000089053 -0.000983861 0.003606992 0.001712916 -0.000663588 0.005293606 0.000320450 -0.003247207 -0.003604494 0.001716290 0.000664016 -0.005294015 0.000323132 0.003248207 0.001715401 0.008196791 -0.001749262 -0.004176584 0.000962071 -0.004641506 0.004180730 0.000966541 0.004646231 -0.001714559 0.008207538 0.001738845 0.001352578 -0.000411232 0.000886403 0.000342587 -0.001333124 -0.000602894 -0.000343070 -0.001332560 0.000604138 -0.001352207 -0.000411216 -0.000885594 -0.000381509 0.008128672 0.005011810 0.000377121 0.008124097 -0.005017414 -0.001823384 -0.002743840 -0.005437481 0.007017516 0.001328211 0.000111525 -0.003076716 0.005346777 0.001096440 0.001823328 -0.002739535 0.005441137 -0.007017560 0.001329789 -0.000112103 0.003076804 0.005343993 -0.001102654 0.056427736 0.012763704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.708344922652 -730.708349941260 -0.000005018608 -730.708349871419 0.000000069841 -730.708349952791 -0.000000081372 -730.708349955275 -0.000000002484 -730.708349955421 -0.000000000146 -730.708349955437 -0.000000000016 -730.708349955 7 7.269619603444e+02 -4.021187892575e+03 1.404113421921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|40 H 1S|2S 1.13250 0.85922 0.97016 0.85853 1.16027 1.18952 1.03185 0.39175 0.39401 0.29692 1.13250 0.85922 0.97016 0.85854 1.16033 1.18949 1.03183 0.39183 0.39417 0.29669 1.15919 0.83114 0.82746 0.70209 1.02816 1.00849 1.06860 0.21818 0.20377 0.31692 1.15919 0.83114 0.82746 0.70209 1.02819 1.00868 1.06839 0.21825 0.20404 0.31658 1.17432 0.81423 0.72616 0.61467 0.91205 0.85243 0.88430 0.17649 0.05034 0.14073 1.17432 0.81423 0.72616 0.61467 0.91203 0.85237 0.88438 0.17647 0.05024 0.14085 1.17426 0.81416 0.72451 0.66050 0.93030 0.85936 0.88833 0.24110 0.07988 0.15127 1.17426 0.81416 0.72451 0.66050 0.93028 0.85937 0.88833 0.24109 0.07989 0.15128 1.17432 0.81429 0.73483 0.60776 0.92976 0.81404 0.89148 0.18064 0.10495 0.11440 1.17432 0.81429 0.73484 0.60775 0.92971 0.81417 0.89141 0.18062 0.10504 0.11433 1.17431 0.81429 0.72519 0.60493 0.91067 0.85407 0.88575 0.18196 0.05481 0.13449 1.17431 0.81429 0.72519 0.60493 0.91066 0.85406 0.88577 0.18194 0.05473 0.13460 1.17458 0.81405 0.78989 0.27141 0.80001 0.87014 0.79896 0.08465 0.08164 0.07709 1.17458 0.81405 0.78989 0.27142 0.80001 0.86996 0.79915 0.08467 0.08172 0.07694 1.17426 0.81436 0.72479 0.68634 0.91442 0.89173 0.89357 0.22533 0.17977 0.18644 1.17426 0.81436 0.72479 0.68634 0.91441 0.89166 0.89364 0.22533 0.17965 0.18656 0.51449 0.30192 0.51131 0.25736 0.51449 0.30192 0.51131 0.25736 0.51366 0.28581 0.50791 0.26269 0.51366 0.28581 0.50791 0.26268 0.51147 0.24770 0.51163 0.23912 0.51164 0.23914 0.51147 0.24770 0.51421 0.29310 0.51340 0.28799 0.51340 0.28799 0.51421 0.29310 0.49573 0.19174 0.49573 0.19175 0.51056 0.27483 0.51053 0.28343 0.51104 0.26986 0.51057 0.27483 0.51053 0.28343 0.51104 0.26986 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.284742 -0.284754 -0.364008 -0.364014 -0.345719 -0.345720 -0.523663 -0.523671 -0.366468 -0.366459 -0.340484 -0.340485 0.237593 0.237628 -0.691018 -0.691014 0.183592 0.231331 0.183597 0.231334 0.200533 0.229399 0.200536 0.229404 0.240831 0.249249 0.249226 0.240830 0.192694 0.198610 0.198609 0.192692 0.312533 0.312524 0.214605 0.206036 0.219094 0.214607 0.206035 0.219094 0.00000 6.17472383e-04 1.01997922e+00 -1.05888936e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0016 2.5925 -0.0027 2.5925 -113.4724 -100.5383 -94.2405 -0.0066 -7.5592 0.0075 -10.7220 2.2121 8.5099 -0.0066 -7.5592 0.0075 0.0969 -13.7616 -0.0291 0.0254 56.9310 -0.0430 0.0012 -4.1096 -0.0149 9.7611 -3015.9686 -3237.5358 -493.5709 -0.0330 101.6627 0.0873 0.7555 183.0592 0.8344 -1138.3618 -578.5538 -646.7466 0.3342 33.7567 0.0806 0 -730.70835 8.191E-9 4.159E-6 -7.9715495,1.6446402,6.3269093,-0.0049425,-5.6200528,0.0055441 C01 [X(C12H24N2O2)] 0.0006175 1.0199792 -0.0010589 @ 0.000004898 0.000004098 0.000008368 0.000000019 0.000005934 -0.000008845 0.000002934 -0.000007177 0.000001658 -0.000002728 0.000001164 -0.000006957 0.000001084 0.000006724 -0.000009186 -0.000003945 0.000005715 0.000008757 -0.000004797 -0.000002773 0.000015413 0.000001918 -0.000002126 -0.000013530 -0.000002052 0.000000146 0.000000842 -0.000002685 0.000004549 0.000007885 -0.000001597 0.000000559 -0.000001775 0.000002849 0.000002200 0.000002739 -0.000000330 -0.000008225 -0.000019941 0.000005719 -0.000006633 0.000013539 0.000001701 -0.000001165 0.000003815 -0.000002169 -0.000001364 -0.000004333 -0.000001106 -0.000000980 0.000003190 -0.000001677 -0.000001806 0.000001923 0.000001732 -0.000000074 -0.000002650 0.000002882 -0.000000784 -0.000001348 0.000000089 0.000000142 -0.000001832 0.000001623 0.000001195 0.000000753 -0.000000501 -0.000001615 0.000001514 -0.000002857 -0.000000523 0.000000666 -0.000003206 0.000000826 0.000000722 -0.000002547 0.000001347 -0.000000238 0.000000676 0.000000590 0.000000006 0.000000539 -0.000002434 -0.000000947 0.000000986 0.000000467 0.000000291 0.000000400 -0.000000312 0.000001407 -0.000000604 -0.000000603 -0.000001489 -0.000001267 0.000000038 0.000000100 0.000001710 0.000000828 -0.000001069 0.000001845 0.000001479 -0.000000165 0.000000084 -0.000001089 -0.000001186 0.000000632 0.000001369 -0.000000187 -0.000000778 0.000000015 -0.000000387 -0.000000010 -0.000001154 0.000001450 -0.000000525 0.000001559 0.000000246 0.000001063 -0.000000106 0.000000780 204.1405999999999 AuxInfo=1/0/N:15,16,11,12,5,6,7,8,9,10,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:40O1O1NNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s5;s6;s1s3s7;s2s4s8;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000283624 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:15,16,11,12,5,6,7,8,9,10,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:40O1O1NNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s5;s6;s1s3s7;s2s4s8;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2489.inp" -scrdir="/scratch/" chk=000283624-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 000283624 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000210 0.000072 0.077364 0.027393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.956596e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1159.4041327183 208 480 208 63 63 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 0 204.1405999999999 AuxInfo=1/0/N:15,16,11,12,5,6,7,8,9,10,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:40O1O1NNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s5;s6;s1s3s7;s2s4s8;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.175056 0.000000 2.322760 3.496195 0.000000 3.496956 2.322744 2.907292 0.000000 3.114506 5.716270 3.510880 4.507209 0.000000 5.716566 3.114421 4.506874 3.510883 4.515307 0.000000 2.459029 5.405793 2.469484 4.432903 1.551125 4.971169 0.000000 5.406444 2.459026 4.432663 2.469503 4.971472 1.551122 5.362686 0.000000 2.860577 3.059473 1.469851 2.540195 4.781883 5.014187 3.864364 4.527387 0.000000 3.059982 2.860505 2.540232 1.469842 5.014356 4.781853 4.527548 3.864357 1.557637 0.000000 4.537082 6.943808 4.831229 5.955708 1.545036 5.263631 2.576888 6.028437 6.197290 6.530357 0.000000 6.944221 4.537034 5.955432 4.831239 5.263750 1.545033 6.028240 2.576897 6.530211 6.197270 5.688587 0.000000 1.274139 4.567557 1.381767 3.363024 2.548740 4.942410 1.531088 4.910396 2.506491 3.130866 3.931343 6.221724 0.000000 4.567974 1.274141 3.362633 1.381760 4.942468 2.548700 4.910196 1.531091 3.130602 2.506454 6.221690 3.931325 4.102501 0.000000 5.561829 7.605199 6.002037 6.522515 2.569437 5.438598 3.955014 6.207945 7.264090 7.331211 1.543955 5.466935 5.118123 6.730192 0.000000 7.605329 5.561733 6.522189 6.002033 5.438435 2.569437 6.207510 3.955019 7.331056 7.264049 5.466607 1.543956 6.730029 5.118082 5.201011 0.000000 3.456724 4.931307 3.419156 3.849828 1.110208 3.440647 2.187391 3.932336 4.574242 4.631788 2.178735 4.182409 2.802986 4.089885 2.779324 4.489306 0.000000 2.818146 6.143403 3.912717 4.549107 1.106782 5.107928 2.173363 5.290893 4.994530 4.993904 2.186402 5.818332 2.738119 5.236781 2.828442 6.168836 1.780485 0.000000 4.931449 3.456571 3.849586 3.419117 3.440546 1.110207 3.932040 2.187368 4.631682 4.574176 4.182241 2.178734 4.089795 2.802891 4.489334 2.779335 2.390347 4.116214 0.000000 6.143415 2.818030 4.548549 3.912701 5.107640 1.106781 5.290237 2.173353 4.993616 4.994466 5.817889 2.186414 5.236435 2.738067 6.168746 2.828451 4.116132 5.821690 1.780481 0.000000 3.355738 5.248747 2.556168 4.765109 2.191873 4.752753 1.107911 5.385855 4.024954 4.905693 2.819135 5.818351 2.193818 4.955816 4.245249 5.811002 2.543368 3.094082 3.734596 4.870925 0.000000 2.718719 6.417693 3.218965 5.358639 2.176399 6.067751 1.106477 6.446395 4.528748 5.271355 2.799642 7.076660 2.142722 5.948725 4.247077 7.175656 3.093877 2.514829 5.014531 6.380618 1.784332 0.000000 5.249728 3.355755 4.765104 2.556215 4.753377 2.191860 5.386221 1.107911 4.905669 4.024993 5.818889 2.819119 4.956324 2.193837 5.811712 4.245237 3.735087 4.871938 2.543342 3.094068 5.606374 6.416819 0.000000 6.418366 2.718767 5.358307 3.218975 6.068055 2.176410 6.446332 1.106479 5.271110 4.528728 7.076847 2.799685 5.948881 2.142748 7.176154 4.247115 5.014833 6.381332 3.093870 2.514834 6.416331 7.534430 1.784330 0.000000 2.890026 4.086467 2.117277 3.434558 5.334392 6.104133 4.257783 5.590654 1.106655 2.162415 6.736377 7.610293 2.834397 4.183441 7.886848 8.385770 5.318633 5.432872 5.667767 6.090167 4.513513 4.684527 5.893604 6.324343 0.000000 3.918722 2.566520 2.081607 2.951787 5.476966 4.956867 4.541532 4.535267 1.100598 2.181968 6.804736 6.501152 3.373826 3.084093 7.873389 7.269028 5.151742 5.838577 4.739716 4.705749 4.455469 5.266144 5.134743 5.124471 1.800322 0.000000 2.567101 3.918664 2.951858 2.081611 4.956982 5.476886 4.535481 4.541555 2.181991 1.100599 6.501274 6.804686 3.084386 3.373808 7.269092 7.873269 4.739691 4.705963 5.151567 5.838455 5.134845 5.124833 4.455559 5.266207 2.370654 3.065044 0.000000 4.086916 2.890212 3.434578 2.117263 6.104315 5.334461 5.590788 4.257822 2.162410 1.106655 7.610448 6.736433 4.183663 2.834483 8.385964 7.886912 5.667915 6.090478 5.318665 5.432962 5.893594 6.324544 4.513527 4.684551 2.570506 2.370612 1.800328 0.000000 5.073875 6.842790 4.875978 6.225250 2.181254 5.088000 2.787548 6.078431 6.302833 6.809190 1.109320 5.500161 4.227685 6.280592 2.181612 5.044185 2.548263 3.098983 4.024252 5.466876 2.573203 3.100077 6.053235 7.080974 6.899957 6.753909 6.941122 7.848525 0.000000 4.683461 7.765254 5.263755 6.674968 2.177009 6.316202 2.816908 7.012931 6.639186 7.068865 1.108920 6.794421 4.214154 7.074616 2.182750 6.553279 3.091936 2.520528 5.220568 6.834360 3.166130 2.584416 6.783320 8.083387 7.020559 7.317839 6.924762 8.167280 1.775767 0.000000 7.765737 4.683472 6.674633 5.263781 6.316344 2.177010 7.012705 2.816921 7.068677 6.639184 6.794421 1.108919 7.074648 4.214170 6.553655 2.182752 5.220760 6.834886 3.091937 2.520556 6.782689 8.083172 3.166109 2.584467 8.167099 6.924551 7.317845 7.020636 6.592181 7.899054 0.000000 6.843435 5.073847 6.225134 4.875998 5.088395 2.181256 6.078538 2.787571 6.809124 6.302834 5.500497 1.109322 6.280852 4.227679 5.044815 2.181608 4.024580 5.467605 2.548253 3.098996 6.053018 7.081150 2.573200 3.100138 7.848461 6.941057 6.753891 6.899991 5.507593 6.592570 1.775767 0.000000 3.223984 3.346844 1.020657 3.359494 3.614482 4.115707 2.590180 4.340122 2.144704 3.256756 4.732787 5.552675 2.077732 3.408359 5.926691 5.951428 3.415286 4.267348 3.464005 3.973749 2.235597 3.427294 4.844220 5.227165 2.886062 2.278883 3.850452 4.041911 4.549033 5.251506 6.268758 5.974266 0.000000 3.347978 3.223979 3.359734 1.020656 4.116363 3.614527 4.340733 2.590233 3.256850 2.144699 5.553270 4.732838 3.409085 2.077739 5.951997 5.926732 3.464445 3.974665 3.415290 4.267372 4.844572 5.227916 2.235682 3.427337 4.042011 3.850487 2.278883 2.885967 5.974682 6.269470 5.251566 4.549092 3.878428 0.000000 5.453166 7.952199 6.290527 6.575790 2.828135 5.932747 4.284501 6.465581 7.450700 7.354451 2.197708 5.975717 5.264135 6.965416 1.106126 5.927392 3.121770 2.637054 5.023782 6.770809 4.815069 4.484316 5.902354 7.437886 8.005394 8.171066 7.140671 8.412127 3.107825 2.552685 7.027398 5.390695 6.386258 5.874234 0.000000 5.807037 7.064655 5.979551 6.135386 2.842714 4.610950 4.272308 5.450980 7.164562 7.121104 2.198812 4.454580 5.286509 6.170697 1.107010 4.195981 2.598030 3.211234 3.773077 5.391394 4.449670 4.805647 5.063151 6.346376 7.911986 7.680085 7.174331 8.118800 2.542825 3.109338 5.523010 4.000599 5.828623 5.577686 1.786511 0.000000 6.543795 8.558141 6.930826 7.592155 3.533686 6.258854 4.773749 7.156812 8.247433 8.393849 2.203218 6.135341 6.059697 7.733774 1.105318 5.629508 3.803575 3.835958 5.339685 6.925036 4.938987 4.931820 6.797525 8.086637 8.853975 8.820849 8.346503 9.449974 2.533297 2.526111 7.204637 5.745242 6.778727 7.045077 1.787045 1.787086 0.000000 7.952294 5.453156 6.575498 6.290632 5.932526 2.828224 6.465058 4.284564 7.354382 7.450775 5.975263 2.197712 6.965228 5.264188 5.927280 1.106124 5.023787 6.770835 3.121926 2.637161 5.901535 7.437242 4.815111 4.484363 8.412013 7.140707 8.171056 8.005595 5.389927 7.026841 2.552623 3.107823 5.873695 6.386403 6.741848 5.007299 6.317368 0.000000 7.064593 5.806776 6.135008 5.979452 4.610650 2.842623 5.450465 4.272249 7.120871 7.164407 4.454153 2.198808 6.170417 5.286348 4.195863 1.107012 3.772912 5.391285 2.597937 3.211101 5.062444 6.345793 4.449641 4.805627 8.118512 7.174219 7.679829 7.911928 3.999934 5.522540 3.109340 2.542882 5.577140 5.828599 5.007248 3.245848 4.578990 1.786514 0.000000 8.558272 6.543752 7.591820 6.930795 6.258663 3.533683 7.156374 4.773753 8.393680 8.247370 6.134982 2.203216 7.733605 6.059667 5.629455 1.105318 5.339596 6.925101 3.803537 3.836018 6.796826 8.086140 4.938933 4.931896 9.449768 8.346429 8.820700 8.854022 5.744585 7.204243 2.526176 2.533217 7.044506 6.778714 6.317458 4.579008 5.921451 1.787045 1.787089 0.000000 C12H24N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:15,16,11,12,5,6,7,8,9,10,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:40O1O1NNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s5;s6;s1s3s7;s2s4s8;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4166705 0.3867112 0.2235880 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= 10440 NPrTT= 51768 LenC2= 9506 LenP2D= 30124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.40D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 206 206 206 206 206 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -730.238098640838 -730.108247541255 0.129851099583 -730.529909873815 -0.421662332560 -730.497109983774 0.032799890042 -730.642552621609 -0.145442637836 -730.707182768720 -0.064630147110 -730.708018362838 -0.000835594118 -730.708075971238 -0.000057608400 -730.708082849650 -0.000006878413 -730.708237407957 -0.000154558306 -730.708237632757 -0.000000224800 -730.708237589008 0.000000043749 -730.708237838735 -0.000000249727 -730.708237844284 -0.000000005549 -730.708237844432 -0.000000000148 -730.708237844580 -0.000000000148 -730.708237844567 0.000000000013 -730.708237845 17 7.269624005552e+02 -4.021188558470e+03 1.404113787352e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813844. 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= 21736 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= 9.14D-15 1.00D-09 XBig12= 1.53D+02 5.90D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 3.37D+01 1.24D+00. 120 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 3.06D-02 1.55D-02. 120 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 9.50D-06 2.61D-04. 53 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 5.07D-10 1.85D-06. 3 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 3.52D-14 1.44D-08. 1 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 4.17D-17 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 537 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.782 0.004 148.350 -0.001 -7.810 127.166 230.598 0.006 237.718 0.002 -43.818 245.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2726.800S 2018-03-27T05:46:33.000+02:00 -18.72597 -18.72596 -14.02610 -14.02609 -9.99532 -9.99531 -9.93296 -9.93289 -9.90664 -9.90663 -9.89935 -9.89935 -9.89684 -9.89684 -9.88606 -9.88606 -0.94015 -0.93674 -0.84767 -0.83131 -0.73087 -0.72773 -0.69418 -0.67334 -0.65754 -0.60877 -0.58478 -0.56717 -0.53227 -0.52289 -0.52267 -0.52143 -0.46359 -0.45055 -0.43275 -0.42552 -0.42033 -0.40345 -0.39646 -0.38791 -0.38318 -0.38197 -0.36955 -0.36297 -0.35108 -0.34717 -0.34198 -0.33584 -0.32267 -0.32167 -0.31776 -0.31028 -0.30823 -0.29599 -0.29299 -0.28947 -0.28730 -0.28471 -0.28141 -0.22314 -0.21036 -0.19638 -0.19627 -0.02417 -0.01776 0.03796 0.04885 0.05964 0.09108 0.09276 0.09390 0.09745 0.10840 0.11496 0.12480 0.12542 0.13618 0.14289 0.14332 0.14704 0.14759 0.15734 0.15962 0.16249 0.16715 0.16977 0.17423 0.17977 0.18035 0.19015 0.19114 0.19444 0.19696 0.20351 0.20776 0.21284 0.22223 0.22571 0.22845 0.23883 0.23973 0.25315 0.25405 0.26675 0.26971 0.27393 0.28009 0.29712 0.30527 0.30812 0.31420 0.31889 0.32227 0.32340 0.33446 0.33621 0.34555 0.35258 0.36754 0.38321 0.38668 0.39364 0.40026 0.41198 0.41651 0.43188 0.43261 0.44123 0.44714 0.46513 0.46971 0.47891 0.48148 0.49376 0.50568 0.50970 0.51470 0.56451 0.56767 0.58268 0.62056 0.67362 0.67428 0.68321 0.71594 0.76196 0.77007 0.77867 0.82889 0.82951 0.83310 0.83421 0.86999 0.87560 0.88090 0.89642 0.91034 0.93601 0.94948 0.96827 0.98333 0.98443 0.99845 1.00486 1.02913 1.04423 1.04519 1.05155 1.06997 1.08242 1.08397 1.10128 1.10804 1.10901 1.13621 1.14244 1.14587 1.15958 1.16450 1.17596 1.17791 1.20006 1.22595 1.29948 1.30561 1.31751 1.41588 1.46189 1.48058 1.52984 1.71255 1.73824 22.42288 22.43071 22.51865 22.54368 22.55266 22.60307 22.60507 22.61921 22.65230 22.65347 22.66572 22.67172 31.48441 31.48660 41.57276 41.58178 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.284740 -0.284752 -0.364012 -0.364019 -0.345709 -0.345711 -0.523479 -0.523485 -0.366615 -0.366606 -0.340452 -0.340454 0.237679 0.237717 -0.691037 -0.691034 0.183553 0.231323 0.183558 0.231325 0.200463 0.229364 0.200465 0.229369 0.240858 0.249279 0.249255 0.240858 0.192676 0.198593 0.198593 0.192674 0.312503 0.312494 0.214609 0.206037 0.219105 0.214611 0.206036 0.219105 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C C C C C C C -0.284740 -0.284752 -0.051509 -0.051525 0.069167 0.069173 -0.093652 -0.093650 0.123522 0.123507 0.050817 0.050812 0.237679 0.237717 -0.051285 -0.051281 0.00000 1.02002839e+00 7.16400556e-04 3.91005885e-04 1.69782329e+02 4.27872684e-03 1.48350001e+02 -5.00899880e-04 -7.80979298e+00 1.27165592e+02 -20.2627 -17.8575 -14.0043 -7.5487 -0.0001 0.0005 0.0008 4.0927 17.2826 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 -20.1827 -15.1175 16.9466 23.9010 27.5668 63.0774 65.8754 72.2324 108.6197 112.0007 129.0201 149.1870 155.8008 212.4231 233.9534 236.9937 251.6848 280.0540 281.2801 282.6860 334.4608 376.3522 419.5021 421.0079 497.3638 549.1189 559.3368 628.8281 668.4183 710.8007 731.0982 732.3844 738.7111 784.9006 785.8445 820.2190 839.1207 896.5563 897.7749 913.2032 916.4937 922.5828 929.2787 1012.8931 1017.3750 1052.2036 1060.4898 1071.7902 1071.8280 1102.2391 1105.9532 1106.5474 1118.0486 1137.8204 1199.2566 1202.8004 1235.6583 1241.4253 1254.2349 1257.2287 1269.1986 1271.4754 1283.4326 1284.3778 1297.4252 1297.8255 1324.7155 1325.6138 1345.4038 1346.5277 1348.8509 1362.8186 1389.5048 1390.7846 1441.5738 1446.0001 1454.3619 1455.1170 1466.8983 1466.9257 1475.8013 1477.0859 1477.6956 1478.5429 1486.4236 1488.1800 1498.7290 1501.4483 1607.2152 1608.8269 2962.7993 2963.0567 2969.7245 2970.3138 2971.3602 2971.7076 2982.9093 2983.0108 3000.4945 3009.5731 3009.5998 3010.8255 3034.6236 3034.9207 3057.4063 3057.7325 3067.8299 3068.9450 3074.3078 3074.3905 3095.2214 3115.4787 3560.2917 3560.4284 2.2701 2.6530 3.6796 5.6685 5.6587 2.2128 1.9245 3.3791 2.2256 2.3260 3.4846 3.5416 3.8411 2.3507 1.1625 1.1247 2.5899 4.7463 3.1408 4.0181 2.9060 3.3288 2.8418 2.8645 2.0561 1.4325 1.1975 3.6032 2.6965 5.4948 1.0817 1.0994 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