Gaussian 09 GINC-KIMIK2077 CBGUSER 000232248 EM64L-G09RevD.01 20-Dec-2017 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 176.13049999999993 0 1 AuxInfo=1/0/N:14,10,11,12,8,9,7,6,13,5,4,3,2,1/rA:38ONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s3;s4;s8;s9;s1s12;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29411.inp" -scrdir="/scratch/" chk=000232248.chk nprocshared=4 mem=3GB #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 000232248 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 13 38 4 6 8 5 7 9 5 10 15 16 17 7 18 19 20 21 11 22 23 12 24 25 26 27 28 14 29 30 13 31 32 33 34 35 36 37 1.4472 0.972 1.5094 1.502 1.502 1.4995 1.4992 1.5014 1.5531 1.5349 1.1215 1.1115 1.1101 1.5391 1.113 1.1123 1.1112 1.1119 1.5406 1.1133 1.1116 1.535 1.1119 1.1131 1.0941 1.0982 1.0967 1.526 1.1091 1.1072 1.5285 1.108 1.1094 1.1035 1.1035 1.1001 1.0941 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 13 4 4 6 5 5 7 2 2 2 5 5 10 3 3 3 4 4 16 2 2 2 7 7 18 3 3 3 6 6 20 2 2 2 11 11 22 3 3 3 12 12 24 4 4 4 26 26 27 8 8 8 14 14 29 9 9 9 13 13 31 1 1 1 12 12 33 11 11 11 35 35 36 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 38 6 8 8 7 9 9 5 10 15 10 15 15 4 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 35 36 37 36 37 37 110.2089 109.5298 112.1123 109.8119 108.988 110.3445 111.4491 108.6478 110.537 111.2972 108.4081 108.5828 109.2977 109.7032 112.8494 108.3638 109.5021 108.8893 107.4336 110.1841 107.8526 112.6604 109.1372 109.5792 107.32 108.8414 108.5008 112.9046 109.3902 109.7984 107.3448 110.7056 108.6877 112.5548 108.7934 109.5939 106.3461 110.7008 113.0129 107.9938 109.3549 109.1731 106.4514 111.4118 111.1295 111.6593 108.0272 107.543 106.8541 112.2867 109.9518 108.8284 109.4852 110.0128 106.0851 111.6531 111.2241 109.9208 109.3768 109.2612 105.1907 104.3369 109.7605 108.0988 112.1236 112.4424 109.8541 110.3825 111.5444 111.8175 107.8679 107.1135 107.9212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 6 6 6 8 8 8 4 4 4 8 8 8 4 4 4 6 6 6 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 2 2 2 10 10 10 15 15 15 2 2 2 5 5 5 15 15 15 2 2 2 18 18 18 19 19 19 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 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 13 13 13 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 12 33 34 5 10 15 5 10 15 7 18 19 7 18 19 11 22 23 11 22 23 4 16 17 4 16 17 6 20 21 6 20 21 12 24 25 12 24 25 3 16 17 3 16 17 3 16 17 26 27 28 26 27 28 26 27 28 3 20 21 3 20 21 3 20 21 14 29 30 14 29 30 14 29 30 13 31 32 13 31 32 13 31 32 35 36 37 35 36 37 35 36 37 1 33 34 1 33 34 1 33 34 -165.5331 -45.2117 74.5947 58.8739 177.711 -60.6336 -178.9655 -60.1284 61.527 -59.8072 -178.8426 62.9023 176.6668 57.6314 -60.6237 164.1054 44.6715 -72.8571 -73.8949 166.6713 49.1426 61.6343 -60.7572 -179.6017 -175.6797 61.9288 -56.9158 -61.0967 179.9501 61.0912 176.8832 57.9299 -60.929 166.9392 -70.0069 47.4749 -71.8278 51.226 168.7079 -60.2535 64.1067 -178.6927 179.5789 -56.0609 61.1398 60.9361 -174.7038 -57.5031 -173.4553 -52.9302 66.2738 -54.4726 66.0524 -174.7436 63.7168 -175.7582 -56.5542 60.5607 178.9557 -63.4889 178.8093 -62.7957 54.7597 -63.9401 54.4549 172.0103 -69.7098 52.4511 168.2493 49.6604 171.8213 -72.3804 165.5537 -72.2854 43.5128 -56.5466 65.9414 -177.9718 178.3053 -59.2067 56.8801 62.2056 -175.3064 -59.2196 54.6545 174.5615 -64.4813 -67.771 52.136 173.0932 176.0194 -64.0736 56.8835 -172.2958 68.9799 -55.3928 64.1645 -54.5598 -178.9325 -50.4893 -169.2136 66.4137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 228 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 8086 LenP2D= 26397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.46D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00209 0.00312 0.00342 0.00379 0.00415 0.00435 0.00502 0.00525 0.00711 0.00747 0.01357 0.02233 0.02515 0.03363 0.03508 0.03758 0.04119 0.04299 0.04399 0.04516 0.04796 0.04818 0.04839 0.05349 0.05362 0.05393 0.05402 0.05431 0.05508 0.05591 0.05653 0.05664 0.06086 0.06141 0.06278 0.08156 0.08401 0.08453 0.08897 0.09072 0.09151 0.09430 0.09455 0.09583 0.10984 0.11053 0.12179 0.12322 0.12878 0.12953 0.13466 0.14094 0.15375 0.15625 0.15697 0.15990 0.16004 0.16010 0.16050 0.16627 0.16792 0.17845 0.19620 0.20390 0.21757 0.21964 0.22481 0.23764 0.24889 0.26496 0.26938 0.28171 0.28625 0.29084 0.29579 0.29711 0.30377 0.30989 0.31504 0.31682 0.32255 0.32278 0.32301 0.32369 0.32375 0.32403 0.32421 0.32457 0.32521 0.32606 0.32638 0.32702 0.32790 0.32918 0.33282 0.33341 0.33625 0.33758 0.33913 0.33977 0.34282 0.34327 0.34344 0.35122 0.36422 0.42736 0.52731 RFO step: Lambda=-5.36385610D-08. 1 2 3 0.00144307 0.00000166 0.00000000 0.00000128 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.79008 1.87101 2.83039 2.80796 2.81113 2.79849 2.79951 2.80728 2.92095 2.91593 2.12086 2.12000 2.09106 2.89828 2.08652 2.11824 2.08779 2.11762 2.92398 2.08616 2.12141 2.91433 2.11938 2.09461 2.08920 2.08874 2.08478 2.91619 2.09276 2.09488 2.89249 2.08990 2.09141 2.09450 2.10181 2.08592 2.08943 2.09104 1.90676 1.92272 1.98126 1.94734 1.91175 1.95073 1.97805 1.90631 1.95990 1.91961 1.90213 1.86986 1.90377 1.95996 1.94711 1.89089 1.88515 1.89467 1.88403 1.94634 1.90088 1.94080 1.89433 1.89798 1.88186 1.92340 1.90940 1.94158 1.90128 1.90352 1.88384 1.98717 1.88480 1.93895 1.87635 1.90364 1.86807 1.98267 1.94405 1.86969 1.89937 1.90207 1.86158 1.91649 1.92272 1.96634 1.89205 1.86967 1.89446 1.97310 1.93091 1.87414 1.91644 1.91773 1.84681 1.96716 1.94387 1.89502 1.90067 1.89680 1.85649 1.85826 1.94375 1.93443 1.92263 1.91792 1.88713 1.92835 1.94211 1.93444 1.89883 1.87320 1.88487 -3.07755 -0.98135 1.12036 0.97427 3.08644 -1.07321 -3.11076 -0.99859 1.12494 -1.00736 -3.09750 1.11433 3.05863 0.96848 -1.10287 2.94905 0.86680 -1.17678 -1.14911 3.05183 1.00825 1.01278 -1.10647 3.10522 -3.06330 1.10064 -0.97085 -1.00092 -3.09091 1.11258 3.09076 1.00077 -1.07892 2.95161 -1.17929 0.85028 -1.16108 0.99120 3.02077 -0.99800 1.15634 -3.08824 3.13820 -0.99064 1.04796 1.08063 -3.04821 -1.00961 -2.91991 -0.83729 1.28093 -0.80534 1.27729 -2.88768 1.23072 -2.96984 -0.85162 1.01969 3.11459 -1.11640 3.11370 -1.07458 0.97761 -1.12665 0.96825 3.02045 -0.99732 1.16022 -3.11542 1.08972 -3.03592 -1.02837 3.10948 -1.01616 0.99138 -0.97564 1.16666 -3.07804 3.13103 -1.00986 1.02863 1.10732 -3.03357 -0.99508 1.02130 3.13258 -1.05284 -1.14420 0.96709 3.06485 3.11460 -1.05730 1.04046 -3.07681 1.09658 -0.98082 1.04008 -1.06972 3.13606 -0.97543 -3.08523 1.12055 0.00004 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00006 -0.00004 -0.00001 -0.00004 0.00004 -0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00000 -0.00002 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00010 0.00002 0.00024 -0.00009 0.00004 -0.00006 0.00007 -0.00008 0.00000 0.00006 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0.00009 0.00007 -0.00002 0.00006 0.00004 0.00000 0.00007 0.00006 0.00039 0.00052 0.00053 0.00016 0.00029 0.00029 0.00028 0.00041 0.00042 0.00070 0.00060 0.00061 0.00062 0.00053 0.00053 0.00068 0.00058 0.00058 0.00006 -0.00002 -0.00002 0.00001 0.00006 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00005 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00006 0.00001 -0.00001 -0.00015 0.00002 -0.00010 0.00005 0.00000 -0.00007 0.00001 -0.00003 0.00006 0.00003 0.00009 -0.00003 0.00000 -0.00001 0.00000 -0.00005 0.00004 -0.00002 0.00000 0.00003 -0.00002 -0.00004 -0.00004 0.00001 0.00005 0.00000 0.00001 -0.00004 -0.00007 0.00007 -0.00010 0.00009 0.00004 -0.00002 0.00005 -0.00003 0.00001 0.00004 -0.00006 -0.00001 0.00003 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00004 0.00003 -0.00008 0.00000 0.00001 0.00005 -0.00005 0.00009 -0.00010 0.00000 0.00004 0.00004 -0.00013 0.00010 -0.00004 -0.00001 0.00004 -0.00004 -0.00005 0.00007 -0.00005 0.00003 0.00357 0.00374 0.00367 -0.00011 -0.00019 -0.00018 -0.00031 -0.00039 -0.00039 -0.00003 -0.00008 -0.00002 0.00009 0.00004 0.00010 -0.00100 -0.00112 -0.00108 -0.00112 -0.00124 -0.00120 -0.00009 -0.00012 -0.00004 -0.00008 -0.00011 -0.00003 0.00005 0.00006 0.00007 0.00012 0.00014 0.00014 0.00012 0.00018 0.00016 0.00011 0.00017 0.00015 0.00014 0.00015 0.00008 0.00024 0.00025 0.00018 0.00019 0.00020 0.00013 -0.00005 -0.00005 -0.00009 -0.00012 -0.00011 -0.00015 -0.00004 -0.00004 -0.00008 0.00004 0.00003 -0.00001 0.00006 0.00005 0.00001 0.00002 0.00002 -0.00002 -0.00194 -0.00190 -0.00187 -0.00183 -0.00179 -0.00176 -0.00179 -0.00175 -0.00172 0.00006 0.00022 0.00022 0.00004 0.00020 0.00020 0.00006 0.00022 0.00022 -0.00011 -0.00002 -0.00004 -0.00013 -0.00004 -0.00006 -0.00010 -0.00001 -0.00004 0.00082 0.00069 0.00066 0.00068 0.00055 0.00053 0.00069 0.00056 0.00053 2.79014 1.87099 2.83037 2.80798 2.81119 2.79847 2.79951 2.80729 2.92097 2.91594 2.12084 2.12002 2.09108 2.89827 2.08653 2.11823 2.08780 2.11762 2.92398 2.08616 2.12138 2.91434 2.11940 2.09462 2.08919 2.08874 2.08480 2.91624 2.09277 2.09489 2.89249 2.08988 2.09141 2.09450 2.10179 2.08590 2.08943 2.09103 1.90682 1.92273 1.98125 1.94719 1.91177 1.95063 1.97810 1.90631 1.95984 1.91962 1.90209 1.86992 1.90381 1.96005 1.94707 1.89089 1.88514 1.89467 1.88398 1.94638 1.90086 1.94080 1.89437 1.89796 1.88182 1.92336 1.90942 1.94163 1.90128 1.90353 1.88380 1.98711 1.88487 1.93885 1.87644 1.90368 1.86805 1.98271 1.94401 1.86969 1.89941 1.90201 1.86158 1.91652 1.92269 1.96636 1.89205 1.86967 1.89444 1.97311 1.93091 1.87419 1.91647 1.91765 1.84682 1.96717 1.94393 1.89497 1.90076 1.89671 1.85649 1.85830 1.94379 1.93430 1.92272 1.91788 1.88712 1.92839 1.94207 1.93439 1.89890 1.87315 1.88490 -3.07398 -0.97761 1.12403 0.97416 3.08625 -1.07340 -3.11107 -0.99899 1.12456 -1.00739 -3.09759 1.11431 3.05872 0.96853 -1.10277 2.94805 0.86568 -1.17786 -1.15023 3.05059 1.00705 1.01268 -1.10660 3.10518 -3.06338 1.10053 -0.97089 -1.00088 -3.09085 1.11265 3.09088 1.00091 -1.07877 2.95173 -1.17911 0.85044 -1.16097 0.99136 3.02092 -0.99786 1.15649 -3.08816 3.13844 -0.99039 1.04815 1.08082 -3.04802 -1.00948 -2.91996 -0.83733 1.28085 -0.80546 1.27717 -2.88783 1.23068 -2.96988 -0.85170 1.01973 3.11463 -1.11641 3.11376 -1.07453 0.97762 -1.12663 0.96827 3.02042 -0.99926 1.15832 -3.11729 1.08789 -3.03771 -1.03014 3.10769 -1.01791 0.98965 -0.97558 1.16688 -3.07782 3.13107 -1.00965 1.02883 1.10738 -3.03335 -0.99487 1.02119 3.13257 -1.05288 -1.14432 0.96705 3.06479 3.11449 -1.05732 1.04042 -3.07599 1.09727 -0.98016 1.04076 -1.06917 3.13659 -0.97474 -3.08467 1.12109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.007166 0.001443 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.570237e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 13 38 4 6 8 5 7 9 5 10 15 16 17 7 18 19 20 21 11 22 23 12 24 25 26 27 28 14 29 30 13 31 32 33 34 35 36 37 1.4764 0.9901 1.4978 1.4859 1.4876 1.4809 1.4814 1.4855 1.5457 1.543 1.1223 1.1219 1.1065 1.5337 1.1041 1.1209 1.1048 1.1206 1.5473 1.1039 1.1226 1.5422 1.1215 1.1084 1.1056 1.1053 1.1032 1.5432 1.1074 1.1086 1.5306 1.1059 1.1067 1.1084 1.1122 1.1038 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 4 4 6 5 5 7 2 2 2 5 5 10 3 3 3 4 4 16 2 2 2 7 7 18 3 3 3 6 6 20 2 2 2 11 11 22 3 3 3 12 12 24 4 4 4 26 26 27 8 8 8 14 14 29 9 9 9 13 13 31 1 1 1 12 12 33 11 11 11 35 35 36 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 38 6 8 8 7 9 9 5 10 15 10 15 15 4 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 35 36 37 36 37 37 109.2492 110.1637 113.5181 111.5745 109.535 111.7683 113.3339 109.2234 112.2942 109.9856 108.9838 107.1353 109.0782 112.2976 111.5609 108.3399 108.0109 108.5567 107.9471 111.5171 108.9121 111.1998 108.5372 108.7462 107.8227 110.2025 109.4008 111.2443 108.9353 109.0636 107.9359 113.8567 107.9911 111.0934 107.5067 109.0707 107.0327 113.5986 111.3857 107.1251 108.8261 108.9804 106.6608 109.8067 110.1637 112.663 108.4065 107.1239 108.5448 113.0505 110.6332 107.3806 109.8039 109.8777 105.8145 112.7099 111.3758 108.5767 108.9003 108.6789 106.3692 106.4702 111.3685 110.8345 110.1584 109.8889 108.1246 110.4861 111.2747 110.8355 108.7947 107.3267 107.9951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 6 6 6 8 8 8 4 4 4 8 8 8 4 4 4 6 6 6 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 2 2 2 10 10 10 15 15 15 2 2 2 5 5 5 15 15 15 2 2 2 18 18 18 19 19 19 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 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 13 13 13 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 12 33 34 5 10 15 5 10 15 7 18 19 7 18 19 11 22 23 11 22 23 4 16 17 4 16 17 6 20 21 6 20 21 12 24 25 12 24 25 3 16 17 3 16 17 3 16 17 26 27 28 26 27 28 26 27 28 3 20 21 3 20 21 3 20 21 14 29 30 14 29 30 14 29 30 13 31 32 13 31 32 13 31 32 35 36 37 35 36 37 35 36 37 1 33 34 1 33 34 1 33 -176.3306 -56.227 64.1917 55.8215 176.8398 -61.4906 -178.2334 -57.2151 64.4544 -57.7174 -177.474 63.8464 175.2466 55.4901 -63.1896 168.9681 49.6639 -67.4243 -65.839 174.8568 57.7686 58.0278 -63.3963 177.9158 -175.5139 63.062 -55.6259 -57.3487 -177.0963 63.7464 177.0875 57.3398 -61.8174 169.1151 -67.5685 48.7175 -66.5251 56.7914 173.0774 -57.1814 66.2533 -176.9432 179.8058 -56.7596 60.0439 61.9156 -174.6498 -57.8463 -167.2986 -47.9729 73.3921 -46.1426 73.1831 -165.4519 70.5152 -170.159 -48.794 58.4239 178.4531 -63.9651 178.4017 -61.5691 56.0127 -64.5523 55.4769 173.0588 -57.1424 66.4759 -178.5004 62.4364 -173.9453 -58.9215 178.1598 -58.2219 56.8018 -55.9 66.8445 -176.3587 179.3949 -57.8606 58.9361 63.4447 -173.8108 -57.0141 58.5161 179.4838 -60.3234 -65.5576 55.4101 175.6029 178.4532 -60.5791 59.6138 -176.288 62.8293 -56.1971 59.5923 -61.2904 179.6832 -55.8879 -176.7706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:14,10,11,12,8,9,7,6,13,5,4,3,2,1/rA:38ONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s3;s4;s8;s9;s1s12;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.852696 0.000000 4.300764 2.914314 0.000000 6.508030 1.509423 2.496239 0.000000 5.648700 2.487921 1.499534 1.553125 0.000000 5.779621 1.501965 2.471134 2.459681 2.882101 0.000000 4.817123 2.493952 1.499169 2.912541 2.441108 1.539060 0.000000 7.967286 1.501980 4.308403 2.498219 3.848223 2.457856 3.823770 0.000000 3.739538 4.318347 1.501443 3.834437 2.463420 3.823331 2.479526 5.764163 0.000000 7.882753 2.501970 3.833375 1.534910 2.504744 3.826007 4.303122 2.973070 4.966772 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15 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|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 1.13231 0.85954 0.94240 0.90444 1.12597 1.25487 1.07600 0.38246 0.46378 0.31009 1.15955 0.83071 0.83787 0.80691 0.90926 0.88979 1.16737 0.09466 0.06425 0.36640 1.15954 0.83071 0.83893 0.79375 0.90846 0.89127 1.17105 0.09399 0.03921 0.37109 1.17440 0.81407 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0.29672 0.51549 0.28956 0.51384 0.28352 0.51434 0.26948 0.51079 0.25719 0.51674 0.26733 0.51590 0.28519 0.51445 0.28832 0.51366 0.26852 0.50923 0.26417 0.51755 0.26614 0.51995 0.29304 0.50947 0.24863 0.51636 0.27162 0.51586 0.27915 0.50046 0.16254 -1.2430 0.5706 1.3197 1.9006 -100.1438 -86.0984 -84.4899 3.0466 2.3405 -1.5794 -9.8997 4.1456 5.7541 3.0466 2.3405 -1.5794 -63.8387 3.4817 13.0467 2.6360 18.5128 37.5131 31.4395 -5.8409 1.9321 -8.5965 -5014.7038 -876.6787 -428.8022 18.1971 78.6877 -47.6477 8.8557 11.3907 -12.9463 -907.8170 -700.4985 -220.0949 -41.8683 -1.4956 -49.8063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:14,10,11,12,8,9,7,6,13,5,4,3,2,1/rA:38ONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s3;s4;s8;s9;s1s12;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.918378 0.000000 4.393717 2.922463 0.000000 6.647694 1.497779 2.513808 0.000000 5.753178 2.481340 1.480897 1.545700 0.000000 5.811867 1.485911 2.473092 2.446547 2.851900 0.000000 4.809490 2.496383 1.481434 2.906469 2.419685 1.533706 0.000000 8.060699 1.487587 4.325873 2.496885 3.838237 2.458950 3.823597 0.000000 3.810999 4.323869 1.485546 3.839000 2.455935 3.822476 2.478886 5.769553 0.000000 8.036734 2.525442 3.848958 1.543046 2.514342 3.833606 4.314231 2.992476 4.968310 0.000000 8.832480 2.543413 5.308959 3.879897 5.013430 3.063600 4.423502 1.547303 6.677008 4.344785 0.000000 2.409189 5.329778 2.533676 5.033278 3.839229 4.450809 3.090393 6.693481 1.542196 6.320354 7.478450 0.000000 1.476446 5.648374 3.022021 5.238405 4.315923 4.704915 3.698277 6.844771 2.558098 6.588109 7.748792 1.530638 0.000000 9.434560 3.057937 5.662874 4.369028 5.242877 3.714154 4.718867 2.577863 6.862722 4.603258 1.543183 7.785042 8.332565 0.000000 6.339232 2.156845 2.754818 1.122309 2.161246 2.717129 3.299178 2.803157 4.098238 2.184642 4.282879 5.087197 4.956187 5.081826 0.000000 6.413119 2.759501 2.161637 2.172574 1.121855 3.288061 2.727322 4.128017 2.767905 2.700816 5.102519 4.249921 5.035976 4.993033 3.083788 0.000000 5.823965 3.432256 2.109198 2.168468 1.106541 3.844345 3.374377 4.651695 2.652293 2.731283 5.952933 4.033278 4.355605 6.229439 2.453456 1.802229 0.000000 6.375228 2.119101 3.417744 3.401783 3.843213 1.104141 2.155954 2.661449 4.625094 4.636735 2.652962 5.101040 5.433414 3.231683 3.731585 4.085739 4.884592 0.000000 5.452797 2.160793 2.752823 2.751350 3.286447 1.120922 2.171111 2.765293 4.115002 4.198026 3.520664 4.522724 4.401232 4.501192 2.541802 3.999218 4.083985 1.798115 0.000000 4.093739 3.439643 2.121932 3.897887 3.381020 2.161611 1.104810 4.614737 2.711186 5.363392 5.056759 2.719089 3.240662 5.436290 4.095930 3.745012 4.209843 2.485648 2.456627 0.000000 5.525854 2.779218 2.157184 3.335669 2.725106 2.175014 1.120598 4.120257 2.781333 4.504104 4.498212 3.539459 4.480792 4.415547 4.009620 2.552039 3.734742 2.458435 3.096424 1.799685 0.000000 8.848671 2.108574 4.886288 2.647352 4.079428 3.397389 4.602318 1.103950 6.284319 2.516876 2.154189 7.367812 7.552647 2.812388 3.041412 4.261547 4.748585 3.688735 3.731044 5.502739 4.797037 0.000000 7.891143 2.162211 4.568724 2.841684 4.242361 2.721468 4.174284 1.122601 6.053737 3.471818 2.188483 6.828382 6.727929 3.534903 2.686197 4.775853 4.932047 3.002527 2.550590 4.813543 4.717866 1.790241 0.000000 4.587281 4.574199 2.163266 4.245947 2.803144 4.181157 2.746207 6.060251 1.121526 5.215667 6.818180 2.180016 3.513291 6.751085 4.751469 2.648160 3.123539 4.834295 4.720026 3.055599 2.575829 6.524406 6.524629 0.000000 4.123195 4.839743 2.098848 4.022235 2.581878 4.571218 3.403971 6.246405 1.108420 4.939700 7.320521 2.172305 2.826164 7.536350 4.184214 2.968109 2.292250 5.485553 4.764421 3.735193 3.734598 6.621600 6.482470 1.788640 0.000000 8.052979 3.463279 4.054642 2.181593 2.640122 4.612851 4.841575 4.054112 4.947220 1.105557 5.441512 6.346391 6.578208 5.676694 2.586478 2.864344 2.394584 5.517898 4.893066 5.860235 5.059007 3.586725 4.414666 5.229232 4.673939 0.000000 8.573088 2.698721 4.219248 2.185985 2.867942 4.085201 4.482355 3.182197 5.234564 1.105314 4.246963 6.654870 7.143217 4.128675 3.101351 2.603561 3.252091 4.721393 4.693880 5.580341 4.396530 2.619443 3.946460 5.248290 5.298091 1.793231 0.000000 8.733778 2.929739 4.698368 2.215833 3.486958 4.283046 5.053371 2.837386 5.920969 1.103216 4.202147 7.191174 7.307693 4.650908 2.488130 3.772914 3.674288 4.996976 4.489946 6.054049 5.328156 2.104105 3.135443 6.244425 5.898678 1.776958 1.792890 0.000000 8.342642 2.871767 5.255896 4.298937 5.272229 2.816682 4.173656 2.197323 6.583058 5.068473 1.107443 7.172735 7.394654 2.183085 4.587493 5.441011 6.263592 2.103924 3.169702 4.583890 4.327016 3.082844 2.520245 6.763215 7.337896 6.128665 5.055256 5.022574 0.000000 9.726679 3.463923 6.284569 4.642028 5.920447 4.041020 5.468412 2.155881 7.692097 4.909300 1.108562 8.485699 8.653053 2.184869 4.911860 6.057163 6.785601 3.649790 4.312169 6.070974 5.598820 2.442173 2.461071 7.880910 8.285457 5.998492 4.858047 4.527108 1.767619 0.000000 2.631385 5.317825 2.874499 5.332490 4.275513 4.241414 2.865101 6.634704 2.201075 6.700120 7.205575 1.105926 2.159299 7.464449 5.462174 4.578354 4.709998 4.671295 4.391007 2.191918 3.206880 7.414186 6.808069 2.519417 3.101968 6.889971 6.942039 7.543520 6.773253 8.233544 0.000000 2.597274 6.312334 3.464337 5.933798 4.608322 5.505742 4.085894 7.714884 2.165800 7.112323 8.499503 1.106727 2.157023 8.710313 6.028903 4.888535 4.651685 6.133876 5.623708 3.733637 4.362159 8.339176 7.891093 2.484102 2.467416 7.025780 7.397879 8.037754 8.215477 9.524937 1.771384 0.000000 2.144967 4.941339 2.717119 4.648033 4.018517 3.924044 3.206471 6.008612 2.836300 6.082848 6.902193 2.177293 1.108364 7.627546 4.250843 4.859946 4.204468 4.650079 3.448195 2.750120 4.169611 6.774511 5.789408 3.845986 3.242202 6.203972 6.699451 6.691036 6.511763 7.751838 2.507606 3.082131 0.000000 2.141280 5.977108 3.307869 5.292707 4.332226 5.255661 4.323549 7.164117 2.781050 6.493286 8.232408 2.176748 1.112231 8.837718 4.922938 5.117523 4.088780 6.115939 4.915738 4.091689 5.103032 7.750218 7.013372 3.801211 2.593949 6.306537 7.132395 7.204337 7.997128 9.099890 3.085067 2.522292 1.797919 0.000000 8.732298 2.724653 4.939752 4.017463 4.596528 3.246487 3.953445 2.826034 6.013608 4.406941 2.189096 6.947238 7.639276 1.103821 4.858506 4.220410 5.631808 2.808879 4.215707 4.693628 3.473853 3.180356 3.852987 5.796259 6.733633 5.410029 3.862919 4.715297 2.564155 3.103348 6.605586 7.818139 7.035027 8.171851 0.000000 10.114182 4.073171 6.558529 5.441049 6.258442 4.506699 5.474131 3.539208 7.705441 5.707049 2.200487 8.525477 9.104591 1.105680 6.120783 5.973000 7.274708 3.812148 5.264178 6.059433 5.104383 3.817698 4.372052 7.538168 8.451825 6.778677 5.201179 5.723648 2.511720 2.545887 8.091791 9.439989 8.392193 9.690524 1.796487 0.000000 10.114948 3.413303 6.093336 4.466510 5.412343 4.399809 5.357767 2.846647 7.281961 4.317814 2.195575 8.356948 8.922289 1.106533 5.241080 5.077585 6.295657 4.124514 5.173701 6.198747 5.024164 2.632786 3.853964 7.139192 7.833765 5.357671 3.702620 4.270322 3.106300 2.533533 8.147584 9.247370 8.251346 9.320341 1.780550 1.789662 0.000000 0.990095 7.322469 4.961754 7.018066 6.272095 6.213602 5.399758 8.351831 4.562223 8.408471 9.161678 3.281783 2.030773 9.898913 6.560614 7.041469 6.288259 6.788574 5.687806 4.690633 6.225968 9.147191 8.051596 5.434662 4.782477 8.415104 9.039539 9.014560 8.649237 9.985672 3.526745 3.529625 2.394992 2.437503 9.277225 10.584422 10.584674 0.000000 1.2203555 0.2858034 0.2590881 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= 185 185 185 185 185 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 8084 LenP2D= 26387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.45D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -617.083132297964 -617.176161856840 -0.093029558875 -617.403247098360 -0.227085241520 -617.406905666267 -0.003658567907 -617.411661285514 -0.004755619247 -617.411685640827 -0.000024355314 -617.411693180272 -0.000007539444 -617.411648656935 0.000044523337 -617.411649163442 -0.000000506507 -617.411649170541 -0.000000007099 -617.411649260313 -0.000000089772 -617.411649264012 -0.000000003699 -617.411649264143 -0.000000000132 -617.411649264147 -0.000000000003 -617.411649264 14 6.143382319606e+02 -3.394972518819e+03 1.184202923297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 402653184 MDV= 244702010 LenX= 244702010 LenY= 244666225 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.89046375e-01 2.24496246e-01 5.19207215e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016617280 -0.010979266 -0.009361178 0.003985841 -0.000544192 0.015182108 -0.002136193 0.006679960 -0.017671710 -0.000857776 0.002561835 -0.011466732 0.003749484 -0.006697246 0.015217300 -0.004815397 -0.001435333 -0.012775500 0.004003556 -0.001158293 0.012488086 -0.001938677 0.002832692 -0.006984002 0.000656737 0.000124483 0.007121321 -0.004126774 -0.001238259 0.001318335 -0.000488411 -0.002972287 0.005303536 -0.001833597 0.002983119 -0.002238318 0.001273206 -0.003201506 -0.002562743 0.002565461 0.001074523 -0.006501097 0.001020875 -0.001394945 -0.002125807 -0.002190623 -0.002144505 -0.003616668 -0.000242888 -0.002414922 0.000507397 0.003767410 0.004099447 0.000913910 0.000847830 0.002409045 0.003522332 -0.003177204 0.002297117 0.000591218 -0.001445549 0.002967395 -0.002947205 0.002436126 -0.006902431 -0.001813834 0.004590909 -0.000977913 0.003722785 -0.003620165 -0.000584969 -0.003682020 -0.001781160 -0.002985623 0.000723911 0.004379059 0.005574491 0.002093812 -0.000113133 -0.001485266 -0.005157356 -0.002389955 0.002813009 0.003829354 -0.001839298 0.000683107 0.001341080 -0.000672144 -0.000271607 0.000893608 0.000239088 0.001027321 0.001874066 -0.000896203 0.001734544 0.002653912 -0.006290918 0.003316893 -0.001674642 -0.006310694 0.007129946 -0.001725740 0.002863511 0.000878835 -0.001311631 -0.004149566 -0.005539909 -0.003403685 -0.005586532 0.004969429 0.002727730 0.003906488 -0.003228721 0.014994062 0.017671710 0.005179471 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -617.418539506194 -617.418572910431 -0.000033404238 -617.418431172010 0.000141738421 -617.418431395606 -0.000000223596 -617.418431683235 -0.000000287629 -617.418431745557 -0.000000062322 -617.418431754914 -0.000000009357 -617.418431754967 -0.000000000053 -617.418431754976 -0.000000000009 -617.418431755 9 6.141855278656e+02 -3.390857636173e+03 1.182180938881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 402653184 MDV= 244702010 LenX= 244702010 LenY= 244666225 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748310 -13.983257 -13.981088 -9.931110 -9.921740 -9.915971 -9.910858 -9.910490 -9.910009 -9.909941 -9.888504 -9.886361 -9.881727 -9.871700 -0.912085 -0.851925 -0.815402 -0.708777 -0.696893 -0.687464 -0.642270 -0.614915 -0.595418 -0.569077 -0.548178 -0.516492 -0.503915 -0.480348 -0.445817 -0.443549 -0.418746 -0.415670 -0.400398 -0.398609 -0.395508 -0.387875 -0.378239 -0.353094 -0.351938 -0.345602 -0.333110 -0.329196 -0.324628 -0.312483 -0.311780 -0.304072 -0.294530 -0.289561 -0.287946 -0.286813 -0.271384 -0.268446 -0.265672 -0.207664 -0.161110 -0.159071 0.044621 0.075364 0.085715 0.090252 0.096834 0.104624 0.108900 0.111770 0.118738 0.123667 0.127555 0.131845 0.141642 0.143757 0.146936 0.153721 0.155329 0.160344 0.169164 0.172741 0.173883 0.177839 0.179442 0.181934 0.189234 0.193502 0.198294 0.205660 0.213310 0.215088 0.222252 0.225586 0.235004 0.238237 0.250310 0.254105 0.260056 0.263400 0.281848 0.289189 0.291952 0.299963 0.307516 0.310102 0.313853 0.334385 0.342046 0.346069 0.362888 0.366631 0.371584 0.376448 0.385688 0.392796 0.397563 0.413199 0.415299 0.430634 0.444789 0.451937 0.463315 0.475216 0.494478 0.501382 0.509348 0.533647 0.551848 0.565368 0.584374 0.643612 0.652194 0.671301 0.709510 0.752106 0.781009 0.795261 0.819833 0.838859 0.863650 0.873245 0.891259 0.905520 0.914585 0.929784 0.946359 0.952586 0.972261 0.992882 1.006841 1.009309 1.026248 1.037443 1.062204 1.074257 1.076940 1.078576 1.085677 1.090309 1.110919 1.123281 1.126262 1.145123 1.168332 1.179671 1.202640 1.208451 1.234689 1.254392 1.255475 1.289952 1.320539 1.332024 1.370211 1.383347 1.542025 1.559830 1.612726 1.668188 22.476141 22.515594 22.552471 22.581383 22.597881 22.628324 22.646518 22.656114 22.665170 22.668789 22.699941 31.557310 31.560514 41.492577 29.119298 22.048931 22.049297 15.960480 15.959237 15.958593 15.957227 15.956991 15.956974 15.958455 15.958475 15.956795 15.956218 15.957856 2.549276 1.645379 1.784496 1.399391 1.441393 1.465730 1.517007 1.453972 1.538956 1.447879 1.470908 1.399057 1.393507 1.208959 1.410710 1.218749 1.049153 1.207742 1.097366 1.063390 1.105923 1.160541 1.064790 1.134411 1.229259 1.152843 1.193615 1.262578 1.128981 1.344798 1.381572 1.266322 1.201036 1.225905 1.209009 1.235177 1.422136 1.564761 1.817592 2.155474 1.680469 1.637728 1.405939 1.259201 1.154746 1.161637 1.244312 1.361187 1.118694 1.123398 1.149339 1.249929 1.371218 1.082653 1.370567 1.364897 1.169158 1.274805 1.207384 1.276644 1.184325 1.133784 1.381625 1.145063 1.277480 1.283056 1.263667 1.178012 1.328694 1.419331 1.408777 1.396648 1.411417 1.462011 1.391974 1.405758 1.409914 1.629498 1.475024 1.449962 1.468066 1.395378 1.530885 1.499379 1.549771 1.487876 1.356605 1.797587 1.452240 1.739116 1.808485 1.710629 1.639808 2.151515 1.864041 2.097777 2.152344 1.791201 1.805097 2.416438 2.481566 2.318242 2.098649 2.439204 2.438849 2.389799 1.872967 2.107770 2.042556 1.894499 1.887429 2.247985 2.004212 2.438363 1.760265 2.564500 2.499270 2.392059 2.535393 2.692630 2.782623 3.083078 3.024087 3.004428 2.981246 2.826649 2.811330 2.866318 2.850528 2.996452 2.912296 2.912189 2.521813 2.905781 2.672225 2.707661 2.580017 2.599348 2.672920 2.570991 2.768303 2.669614 2.663389 2.623044 2.672053 2.704848 2.674222 2.768997 2.869779 2.703148 2.942569 2.817846 2.726879 2.750826 2.878347 2.799571 3.133058 4.057346 3.946120 4.552436 57.404614 57.408353 57.410064 57.412831 57.395898 57.398087 57.397169 57.380846 57.381335 57.376662 57.391075 80.072801 80.072259 105.852011 6.141855278656D+02 PT2724.600S 2017-12-20T11:23:40.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.451861 -0.126762 -0.098012 0.006618 -0.399786 -0.372096 -0.371171 -0.297367 -0.343318 -0.764825 -0.393415 -0.422416 -0.322807 -0.692275 0.195386 0.189764 0.199807 0.194394 0.190535 0.202313 0.196346 0.192268 0.187148 0.194948 0.202640 0.216178 0.232023 0.215931 0.198917 0.197238 0.217818 0.226601 0.216307 0.187008 0.241900 0.212022 0.204995 0.337006 0.00000 -9.91597 -9.91086 -9.91049 -9.91001 -9.90994 -9.88850 -9.88636 -9.88173 -9.87170 -0.91209 -0.85193 -0.81540 -0.70878 -0.69689 -0.68746 -0.64227 -0.61491 -0.59542 -0.56908 -0.54818 -0.51649 -0.50392 -0.48035 -0.44582 -0.44355 -0.41875 -0.41567 -0.40040 -0.39861 -0.39551 -0.38787 -0.37824 -0.35309 -0.35194 -0.34560 -0.33311 -0.32920 -0.32463 -0.31248 -0.31178 -0.30407 -0.29453 -0.28956 -0.28795 -0.28681 -0.27138 -0.26845 -0.26567 -0.20766 -0.16111 -0.15907 0.04462 0.07536 0.08572 0.09025 0.09683 0.10462 0.10890 0.11177 0.11874 0.12367 0.12755 0.13184 0.14164 0.14376 0.14694 0.15372 0.15533 0.16034 0.16916 0.17274 0.17388 0.17784 0.17944 0.18193 0.18923 0.19350 0.19829 0.20566 0.21331 0.21509 0.22225 0.22559 0.23500 0.23824 0.25031 0.25410 0.26006 0.26340 0.28185 0.28919 0.29195 0.29996 0.30752 0.31010 0.31385 0.33438 0.34205 0.34607 0.36289 0.36663 0.37158 0.37645 0.38569 0.39280 0.39756 0.41320 0.41530 0.43063 0.44479 0.45194 0.46332 0.47522 0.49448 0.50138 0.50935 0.53365 0.55185 0.56537 0.58437 0.64361 0.65219 0.67130 0.70951 0.75211 0.78101 0.79526 0.81983 0.83886 0.86365 0.87324 0.89126 0.90552 0.91458 0.92978 0.94636 0.95259 0.97226 0.99288 1.00684 1.00931 1.02625 1.03744 1.06220 1.07426 1.07694 1.07858 1.08568 1.09031 1.11092 1.12328 1.12626 1.14512 1.16833 1.17967 1.20264 1.20845 1.23469 1.25439 1.25548 1.28995 1.32054 1.33202 1.37021 1.38335 1.54203 1.55983 1.61273 1.66819 22.47614 22.51559 22.55247 22.58138 22.59788 22.62832 22.64652 22.65611 22.66517 22.66879 22.69994 31.55731 31.56051 41.49258 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 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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 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|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 1.13237 0.85948 0.94528 0.91936 1.13047 1.23088 1.06894 0.38948 0.46003 0.32352 1.15944 0.83083 0.83036 0.78310 0.91427 0.89640 1.18781 0.07819 0.06101 0.37310 1.15941 0.83085 0.83096 0.76451 0.91707 0.90201 1.18915 0.08191 0.03609 0.37211 1.17439 0.81407 0.73150 0.54230 0.86677 0.80821 0.90363 0.00625 -0.00304 0.13877 1.17435 0.81410 0.73163 0.63710 0.85664 0.85483 0.91767 0.09762 0.13318 0.18214 1.17431 0.81413 0.73065 0.63293 0.85426 0.86601 0.91758 0.06668 0.13655 0.18437 1.17431 0.81414 0.73029 0.63607 0.89422 0.83811 0.90583 0.10041 0.10426 0.17739 1.17435 0.81419 0.73185 0.62637 0.83224 0.91437 0.87799 0.08035 0.10464 0.15460 1.17435 0.81420 0.73144 0.62537 0.81809 0.91156 0.89327 0.04799 0.14055 0.18407 1.17423 0.81429 0.72374 0.70969 0.90210 0.88581 0.92481 0.19458 0.19266 0.24232 1.17431 0.81425 0.72410 0.62593 0.89745 0.88459 0.86961 0.17742 0.15885 0.08603 1.17427 0.81420 0.72561 0.62075 0.89278 0.90910 0.86813 0.15563 0.17372 0.08893 1.17444 0.81427 0.74563 0.60379 0.79292 0.86017 0.91802 0.09669 0.15979 0.14942 1.17426 0.81440 0.72560 0.67690 0.92059 0.91244 0.86813 0.22577 0.21175 0.14287 0.51171 0.29959 0.50852 0.31144 0.51667 0.28369 0.51736 0.27804 0.50935 0.30663 0.51703 0.27537 0.50939 0.30301 0.51871 0.27051 0.51209 0.30912 0.51183 0.29882 0.51584 0.28191 0.51020 0.27743 0.50762 0.26263 0.51319 0.26719 0.51643 0.28023 0.51349 0.28394 0.51376 0.26385 0.51075 0.26524 0.51481 0.26731 0.51589 0.30258 0.50884 0.25208 0.51162 0.28302 0.51080 0.28684 0.49143 0.16956 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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.459818 -0.114528 -0.084083 0.017153 -0.399265 -0.377465 -0.375037 -0.310946 -0.340904 -0.764241 -0.412547 -0.423104 -0.315133 -0.672705 0.188702 0.180043 0.199636 0.204601 0.184015 0.207597 0.187600 0.210774 0.178789 0.189355 0.202251 0.212370 0.229743 0.219620 0.203345 0.202569 0.222389 0.224008 0.217887 0.181528 0.239079 0.205351 0.202365 0.339007 0.00000 -4.57968702e-01 3.38307156e-01 5.55240559e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1640 0.8599 1.4113 2.0214 -97.2235 -86.9514 -85.5908 4.3944 3.3273 -1.5893 -7.3016 2.9705 4.3311 4.3944 3.3273 -1.5893 -49.9923 5.2479 11.5450 -0.0371 24.4205 43.8399 30.6978 -5.4874 3.0106 -9.9348 -4806.6346 -955.6755 -438.3657 61.3610 153.6616 -22.0308 -3.4828 25.3918 -23.6372 -924.4182 -697.8558 -232.9494 -57.2654 8.5594 -48.2334 0 -617.4184318 8.147E-9 1.715E-5 -5.4285432,2.2085135,3.2200298,3.2671611,2.4737937,-1.1815749 C01[X(C11H24N2O1)] -0.4579687 0.3383072 0.5552406 @ 0.000046842 0.000020848 0.000060943 0.000018938 0.000010533 0.000017642 -0.000018925 -0.000016949 -0.000010492 0.000006272 -0.000037121 0.000005797 0.000009799 -0.000012809 -0.000022083 -0.000032243 0.000030233 0.000040708 0.000001437 0.000020451 -0.000016534 0.000033670 0.000020242 -0.000008673 -0.000025330 -0.000002600 -0.000016978 0.000000284 0.000029745 -0.000009669 -0.000002952 -0.000003218 -0.000002740 0.000004466 -0.000010227 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176.13049999999993 AuxInfo=1/0/N:14,10,11,12,8,9,7,6,13,5,4,3,2,1/rA:38ONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s3;s4;s8;s9;s1s12;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000232248 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:14,10,11,12,8,9,7,6,13,5,4,3,2,1/rA:38ONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s3;s4;s8;s9;s1s12;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15649.inp" -scrdir="/scratch/" chk=000232248-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 000232248 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000257 0.000051 0.017125 0.006439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.482131e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 977.0727144582 188 432 188 56 56 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 38 38 38 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 0 176.13049999999993 AuxInfo=1/0/N:14,10,11,12,8,9,7,6,13,5,4,3,2,1/rA:38ONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s3;s4;s8;s9;s1s12;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.918378 0.000000 4.393717 2.922462 0.000000 6.647695 1.497779 2.513808 0.000000 5.753178 2.481340 1.480896 1.545700 0.000000 5.811867 1.485911 2.473092 2.446547 2.851901 0.000000 4.809490 2.496382 1.481435 2.906469 2.419685 1.533706 0.000000 8.060699 1.487588 4.325872 2.496885 3.838237 2.458951 3.823597 0.000000 3.810999 4.323869 1.485547 3.839001 2.455935 3.822476 2.478887 5.769554 0.000000 8.036735 2.525441 3.848957 1.543046 2.514343 3.833606 4.314230 2.992476 4.968310 0.000000 8.832480 2.543413 5.308959 3.879897 5.013430 3.063600 4.423502 1.547302 6.677009 4.344785 0.000000 2.409189 5.329779 2.533677 5.033279 3.839229 4.450809 3.090394 6.693482 1.542196 6.320355 7.478450 0.000000 1.476447 5.648374 3.022021 5.238405 4.315922 4.704915 3.698277 6.844771 2.558097 6.588109 7.748792 1.530638 0.000000 9.434560 3.057938 5.662874 4.369028 5.242878 3.714154 4.718866 2.577863 6.862723 4.603258 1.543182 7.785042 8.332565 0.000000 6.339232 2.156846 2.754818 1.122310 2.161246 2.717129 3.299177 2.803157 4.098238 2.184643 4.282879 5.087197 4.956187 5.081827 0.000000 6.413120 2.759501 2.161637 2.172574 1.121856 3.288061 2.727322 4.128017 2.767906 2.700816 5.102519 4.249921 5.035976 4.993034 3.083788 0.000000 5.823966 3.432256 2.109198 2.168469 1.106541 3.844346 3.374377 4.651695 2.652293 2.731283 5.952933 4.033279 4.355605 6.229439 2.453456 1.802229 0.000000 6.375228 2.119101 3.417744 3.401783 3.843213 1.104141 2.155953 2.661449 4.625095 4.636735 2.652962 5.101040 5.433414 3.231684 3.731585 4.085739 4.884592 0.000000 5.452797 2.160793 2.752822 2.751351 3.286447 1.120922 2.171110 2.765293 4.115002 4.198026 3.520664 4.522724 4.401232 4.501193 2.541802 3.999218 4.083985 1.798115 0.000000 4.093740 3.439642 2.121932 3.897887 3.381020 2.161610 1.104810 4.614737 2.711187 5.363391 5.056758 2.719090 3.240663 5.436290 4.095929 3.745013 4.209843 2.485647 2.456626 0.000000 5.525855 2.779218 2.157184 3.335669 2.725106 2.175014 1.120598 4.120257 2.781333 4.504103 4.498212 3.539460 4.480792 4.415547 4.009620 2.552039 3.734742 2.458435 3.096424 1.799685 0.000000 8.848671 2.108574 4.886287 2.647351 4.079428 3.397389 4.602317 1.103950 6.284319 2.516876 2.154189 7.367812 7.552646 2.812388 3.041413 4.261547 4.748585 3.688735 3.731044 5.502738 4.797036 0.000000 7.891143 2.162212 4.568723 2.841684 4.242362 2.721468 4.174283 1.122602 6.053737 3.471818 2.188483 6.828382 6.727929 3.534903 2.686196 4.775853 4.932047 3.002528 2.550590 4.813542 4.717866 1.790241 0.000000 4.587281 4.574199 2.163266 4.245948 2.803144 4.181156 2.746207 6.060251 1.121526 5.215667 6.818180 2.180016 3.513291 6.751085 4.751469 2.648160 3.123539 4.834294 4.720025 3.055600 2.575829 6.524406 6.524628 0.000000 4.123195 4.839742 2.098848 4.022235 2.581878 4.571218 3.403972 6.246405 1.108420 4.939700 7.320522 2.172305 2.826164 7.536350 4.184214 2.968110 2.292251 5.485553 4.764421 3.735193 3.734598 6.621600 6.482470 1.788640 0.000000 8.052980 3.463279 4.054642 2.181592 2.640122 4.612851 4.841575 4.054113 4.947221 1.105557 5.441512 6.346391 6.578208 5.676694 2.586478 2.864344 2.394584 5.517898 4.893066 5.860236 5.059007 3.586725 4.414666 5.229233 4.673939 0.000000 8.573088 2.698720 4.219247 2.185984 2.867942 4.085201 4.482354 3.182198 5.234563 1.105314 4.246963 6.654870 7.143216 4.128675 3.101351 2.603561 3.252090 4.721393 4.693880 5.580340 4.396530 2.619443 3.946459 5.248289 5.298091 1.793230 0.000000 8.733778 2.929739 4.698368 2.215833 3.486958 4.283046 5.053371 2.837386 5.920969 1.103216 4.202147 7.191175 7.307692 4.650908 2.488131 3.772915 3.674288 4.996977 4.489946 6.054049 5.328156 2.104105 3.135443 6.244425 5.898679 1.776958 1.792890 0.000000 8.342642 2.871767 5.255896 4.298937 5.272229 2.816682 4.173656 2.197323 6.583058 5.068473 1.107444 7.172735 7.394654 2.183085 4.587493 5.441011 6.263592 2.103924 3.169702 4.583889 4.327016 3.082844 2.520246 6.763215 7.337896 6.128665 5.055256 5.022574 0.000000 9.726679 3.463923 6.284568 4.642027 5.920447 4.041020 5.468411 2.155880 7.692097 4.909300 1.108562 8.485699 8.653052 2.184868 4.911860 6.057163 6.785601 3.649790 4.312169 6.070973 5.598820 2.442173 2.461071 7.880910 8.285457 5.998491 4.858047 4.527107 1.767620 0.000000 2.631386 5.317824 2.874499 5.332490 4.275512 4.241414 2.865101 6.634704 2.201074 6.700119 7.205575 1.105925 2.159299 7.464449 5.462173 4.578354 4.709998 4.671294 4.391006 2.191918 3.206880 7.414185 6.808068 2.519417 3.101968 6.889971 6.942038 7.543520 6.773252 8.233543 0.000000 2.597275 6.312334 3.464338 5.933799 4.608322 5.505743 4.085894 7.714885 2.165800 7.112323 8.499504 1.106727 2.157023 8.710314 6.028904 4.888536 4.651685 6.133876 5.623708 3.733638 4.362160 8.339176 7.891093 2.484102 2.467416 7.025780 7.397879 8.037755 8.215477 9.524937 1.771385 0.000000 2.144968 4.941339 2.717119 4.648034 4.018516 3.924044 3.206471 6.008612 2.836300 6.082848 6.902192 2.177294 1.108364 7.627545 4.250842 4.859946 4.204469 4.650078 3.448194 2.750120 4.169611 6.774511 5.789407 3.845986 3.242203 6.203972 6.699450 6.691036 6.511763 7.751837 2.507606 3.082132 0.000000 2.141280 5.977108 3.307869 5.292707 4.332226 5.255661 4.323549 7.164116 2.781049 6.493286 8.232408 2.176748 1.112230 8.837718 4.922938 5.117524 4.088780 6.115938 4.915737 4.091689 5.103032 7.750218 7.013371 3.801211 2.593949 6.306537 7.132395 7.204337 7.997127 9.099890 3.085067 2.522292 1.797919 0.000000 8.732298 2.724653 4.939752 4.017463 4.596529 3.246487 3.953445 2.826033 6.013609 4.406941 2.189096 6.947238 7.639276 1.103821 4.858507 4.220410 5.631809 2.808879 4.215707 4.693628 3.473852 3.180355 3.852987 5.796259 6.733633 5.410029 3.862919 4.715297 2.564155 3.103348 6.605585 7.818140 7.035027 8.171851 0.000000 10.114182 4.073171 6.558528 5.441049 6.258442 4.506699 5.474131 3.539207 7.705442 5.707048 2.200487 8.525478 9.104591 1.105679 6.120783 5.973000 7.274708 3.812148 5.264178 6.059433 5.104383 3.817698 4.372053 7.538168 8.451825 6.778676 5.201179 5.723647 2.511721 2.545887 8.091791 9.439989 8.392192 9.690524 1.796487 0.000000 10.114948 3.413304 6.093336 4.466510 5.412344 4.399810 5.357766 2.846647 7.281961 4.317814 2.195575 8.356948 8.922290 1.106533 5.241081 5.077585 6.295657 4.124515 5.173701 6.198747 5.024164 2.632786 3.853964 7.139192 7.833765 5.357672 3.702621 4.270322 3.106301 2.533533 8.147584 9.247371 8.251346 9.320341 1.780550 1.789661 0.000000 0.990095 7.322469 4.961755 7.018067 6.272096 6.213602 5.399758 8.351832 4.562223 8.408472 9.161678 3.281783 2.030774 9.898913 6.560614 7.041470 6.288259 6.788574 5.687806 4.690634 6.225969 9.147191 8.051597 5.434662 4.782477 8.415104 9.039540 9.014560 8.649237 9.985672 3.526746 3.529625 2.394992 2.437503 9.277226 10.584423 10.584675 0.000000 C11H24N2O 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 0 176.13049999999993 AuxInfo=1/0/N:14,10,11,12,8,9,7,6,13,5,4,3,2,1/rA:38ONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s3;s4;s8;s9;s1s12;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2203555 0.2858034 0.2590881 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= 8778 NPrTT= 43144 LenC2= 8084 LenP2D= 26387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.45D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -617.098978274998 -617.187235739817 -0.088257464819 -617.408927254205 -0.221691514387 -617.413342784992 -0.004415530787 -617.418676819354 -0.005334034362 -617.418701985929 -0.000025166576 -617.418709518118 -0.000007532188 -617.418482552108 0.000226966010 -617.418483071031 -0.000000518923 -617.418483085276 -0.000000014245 -617.418483202755 -0.000000117479 -617.418483206479 -0.000000003724 -617.418483206657 -0.000000000178 -617.418483206661 -0.000000000005 -617.418483206669 -0.000000000008 -617.418483207 15 6.141852942267e+02 -3.390857305275e+03 1.182180813383e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 939524096 MDV= 781572602 LenX= 781572602 LenY= 781536817 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= 17766 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210782. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.39D-15 1.00D-09 XBig12= 1.20D+02 1.95D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 7.27D+00 3.20D-01. 114 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 2.09D-02 1.57D-02. 114 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 4.28D-06 1.56D-04. 43 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 1.91D-10 1.56D-06. 3 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 8.26D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 502 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.719 0.265 131.023 -2.129 0.424 118.456 215.108 2.429 209.783 -1.548 -0.237 199.405 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2226.200S 2017-12-20T11:33:07.000+01:00 -18.74831 -13.98326 -13.98109 -9.93111 -9.92174 -9.91597 -9.91086 -9.91049 -9.91001 -9.90995 -9.88851 -9.88636 -9.88173 -9.87170 -0.91208 -0.85193 -0.81540 -0.70878 -0.69689 -0.68747 -0.64227 -0.61492 -0.59542 -0.56908 -0.54818 -0.51649 -0.50392 -0.48035 -0.44582 -0.44355 -0.41875 -0.41567 -0.40040 -0.39861 -0.39551 -0.38788 -0.37824 -0.35309 -0.35194 -0.34560 -0.33311 -0.32920 -0.32463 -0.31248 -0.31178 -0.30407 -0.29453 -0.28956 -0.28795 -0.28681 -0.27138 -0.26845 -0.26567 -0.20766 -0.16111 -0.15907 0.04462 0.07536 0.08571 0.09025 0.09683 0.10462 0.10890 0.11177 0.11873 0.12367 0.12755 0.13184 0.14164 0.14376 0.14693 0.15372 0.15533 0.16034 0.16916 0.17273 0.17388 0.17784 0.17944 0.18193 0.18923 0.19350 0.19829 0.20565 0.21331 0.21508 0.22225 0.22558 0.23500 0.23823 0.25031 0.25410 0.26005 0.26340 0.28185 0.28919 0.29195 0.29996 0.30751 0.31010 0.31385 0.33438 0.34205 0.34607 0.36289 0.36662 0.37158 0.37645 0.38569 0.39279 0.39756 0.41320 0.41530 0.43063 0.44479 0.45193 0.46331 0.47521 0.49447 0.50138 0.50935 0.53364 0.55184 0.56536 0.58436 0.64360 0.65219 0.67130 0.70951 0.75210 0.78101 0.79524 0.81982 0.83885 0.86363 0.87324 0.89125 0.90551 0.91458 0.92978 0.94635 0.95258 0.97226 0.99288 1.00684 1.00932 1.02625 1.03744 1.06220 1.07425 1.07694 1.07858 1.08567 1.09031 1.11092 1.12328 1.12626 1.14512 1.16833 1.17967 1.20264 1.20845 1.23470 1.25440 1.25548 1.28995 1.32054 1.33203 1.37020 1.38335 1.54202 1.55982 1.61272 1.66819 22.47614 22.51559 22.55247 22.58138 22.59788 22.62832 22.64652 22.65611 22.66517 22.66878 22.69994 31.55730 31.56051 41.49258 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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.459816 -0.114523 -0.084065 0.017148 -0.399347 -0.377483 -0.375049 -0.311029 -0.340985 -0.764261 -0.412557 -0.423081 -0.315138 -0.672682 0.188718 0.180071 0.199650 0.204612 0.184044 0.207604 0.187612 0.210793 0.178821 0.189390 0.202264 0.212374 0.229748 0.219630 0.203346 0.202575 0.222395 0.224007 0.217889 0.181529 0.239073 0.205351 0.202365 0.339007 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 O N N C C C C C C C C C C C -0.120810 -0.114523 -0.084065 0.205866 -0.019626 0.011173 0.020167 0.078585 0.050669 -0.102509 -0.006637 0.023321 0.084279 -0.025892 0.00000 4.43199152e-01 3.51733690e-01 -5.58847670e-01 1.60718886e+02 2.65049497e-01 1.31023348e+02 -2.12875017e+00 4.24173414e-01 1.18455917e+02 -19.7268 -8.5334 -0.0005 0.0003 0.0004 19.1623 27.9189 37.0050 45.5968 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7303 36.6236 45.4610 67.1574 80.2171 122.1589 155.5408 173.2711 195.5402 205.5021 219.4963 268.2167 275.3557 284.7502 291.3578 302.6117 313.3178 365.0164 375.6297 421.1019 454.9748 466.4341 519.9391 557.4501 590.2907 704.7997 764.6476 795.0504 819.3715 860.7093 869.6005 874.2469 901.9438 910.9495 938.0221 961.5063 977.0576 1001.9051 1026.0331 1045.8639 1064.3710 1070.8528 1085.5717 1093.1921 1098.0035 1122.3978 1132.1653 1146.8164 1150.2517 1166.6507 1172.4606 1200.4992 1217.8762 1225.0250 1255.8197 1265.1889 1268.6944 1273.9422 1280.7596 1295.3169 1303.7967 1332.6347 1334.5983 1343.1879 1347.0605 1362.3603 1371.0775 1377.0184 1381.1465 1390.1190 1392.1962 1409.2203 1449.1994 1457.6830 1461.2981 1463.9323 1468.1365 1471.8158 1477.0719 1479.4792 1480.1557 1486.1728 1488.6239 1491.5669 2825.6329 2830.7172 2837.2818 2847.4248 2848.8027 2864.4729 2940.2903 2977.7127 2983.2822 2983.7126 2997.3564 3005.3713 3007.6933 3020.6973 3021.5687 3037.9930 3048.6380 3051.6940 3063.3667 3070.8406 3077.7445 3087.5220 3089.0539 3566.3064 3.6276 3.9661 2.9130 3.4950 2.4095 2.5535 2.6363 1.7058 1.2273 1.4114 2.4123 1.8921 2.1247 1.6578 1.7574 2.1800 1.9665 2.3263 2.4497 3.5580 3.1351 2.4019 2.6084 2.7208 2.3047 2.3238 1.9761 1.3390 1.5601 2.5261 1.7510 1.8188 1.4378 1.4381 1.8065 1.8471 4.3682 2.0667 1.9064 2.1872 1.7476 2.0032 2.2398 2.0421 2.3556 2.2744 2.0312 2.6992 1.7980 1.7491 1.7819 1.3027 1.4671 1.7729 1.2570 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