Gaussian 09 GINC-KIMIK2022 CBGUSER 000218468 EM64L-G09RevD.01 29-Nov-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 302.2221999999998 0 1 AuxInfo=1/0/N:19,14,15,18,16,11,24,22,23,20,21,10,9,17,6,7,8,12,13,3,5,4,1,2/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:47O1O1NNNC3C3C3C3CCC3C3CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s4s7;s3s6;s6;s10;s1s5s7;s2s4s5;s9;s3;s11;s4;s5;s16;s17;s17;s20;s21;s22s23;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22833.inp" -scrdir="/scratch/" chk=000218468.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 000218468 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 12 13 8 9 15 8 13 17 12 13 18 7 9 10 8 12 14 11 25 26 16 27 28 29 30 31 32 33 34 19 35 36 20 21 37 38 39 40 41 42 22 43 23 44 24 45 24 46 47 1.2134 1.2153 1.3883 1.4321 1.4667 1.4094 1.4498 1.4521 1.456 1.4131 1.4898 1.4371 1.3921 1.4856 1.4153 1.4389 1.4766 1.5371 1.1175 1.1088 1.5344 1.1083 1.1059 1.103 1.0993 1.1001 1.1066 1.1049 1.1062 1.5271 1.1087 1.1071 1.4052 1.4034 1.1069 1.1037 1.1026 1.0964 1.0954 1.0957 1.3962 1.0894 1.3971 1.0915 1.3994 1.0898 1.3987 1.0903 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 8 8 9 8 8 13 12 12 13 7 7 9 6 6 8 3 3 4 3 3 6 6 6 6 11 11 25 10 10 10 16 16 27 1 1 5 2 2 4 9 9 9 29 29 30 3 3 3 32 32 33 11 11 11 19 19 35 4 4 20 5 5 5 37 37 38 16 16 16 40 40 41 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 15 15 13 17 17 13 18 18 9 10 10 8 12 12 4 7 7 6 14 14 11 25 26 25 26 26 16 27 28 27 28 28 5 7 7 4 5 5 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 20 21 21 37 38 39 38 39 39 40 41 42 41 42 42 22 43 43 23 44 44 24 45 45 24 46 46 23 47 47 108.0765 127.0401 124.8729 118.6735 121.9533 118.264 126.1644 118.1993 115.6361 107.3781 124.9178 127.7039 107.6884 129.541 122.7325 129.6199 108.4046 121.9022 108.4231 121.7664 129.8101 111.5911 109.422 110.213 109.3706 110.4812 105.5793 111.2936 109.3401 110.2041 109.8851 110.1949 105.7722 117.9019 129.2333 112.8635 119.4916 123.2584 117.2498 110.6086 112.2843 111.9626 106.7553 106.7571 108.1799 111.2019 110.6073 111.1601 107.3027 108.2262 108.1989 111.6411 109.6899 110.068 109.6746 109.7917 105.8085 119.7034 119.0654 121.2258 109.5328 110.7021 110.4118 108.9982 108.6394 108.5118 111.4859 111.727 111.1416 107.4159 107.3323 107.512 118.9308 120.4963 120.5642 118.9058 120.2111 120.8537 120.3811 119.6748 119.9394 120.4226 119.5624 120.0135 120.1189 119.9352 119.941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 9 9 15 15 8 8 15 15 8 8 8 9 9 9 13 13 17 17 8 8 17 17 8 8 13 13 13 13 18 18 12 12 18 18 12 12 12 13 13 13 9 9 10 10 7 7 10 10 7 7 7 9 9 9 6 6 12 12 6 6 8 8 3 3 3 6 6 6 6 6 6 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 35 35 35 36 36 36 4 4 21 21 4 4 20 20 17 17 43 43 17 17 44 44 20 20 45 45 21 21 46 46 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 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 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 8 8 8 8 9 9 9 9 15 15 15 15 15 15 8 8 8 8 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 7 4 7 6 14 6 14 32 33 34 32 33 34 3 7 3 7 2 5 2 5 20 21 20 21 1 7 1 7 2 4 2 4 37 38 39 37 38 39 8 12 8 12 3 14 3 14 11 25 26 11 25 26 3 4 3 4 1 5 1 5 29 30 31 29 30 31 16 27 28 16 27 28 16 27 28 19 35 36 19 35 36 19 35 36 40 41 42 40 41 42 40 41 42 22 43 22 43 23 44 23 44 24 45 24 45 24 46 24 46 23 47 23 47 22 47 22 47 178.6363 1.7595 -0.2289 -177.1056 -1.5732 178.1987 177.3227 -2.9054 33.994 153.1169 -86.662 -144.691 -25.5681 94.653 -170.6984 5.8104 21.5561 -161.9351 174.2753 -5.5621 -17.5233 162.6393 53.7055 -127.1247 -114.0881 65.0817 -175.7539 4.6229 4.4138 -175.2093 -179.5659 0.2648 0.2701 -179.8992 -18.1187 -138.3391 101.4763 162.0315 41.8111 -78.3734 0.3138 -177.4533 -179.8247 2.4082 0.7566 -178.9909 -179.0999 1.1526 -108.7122 12.4703 128.1463 71.1208 -167.6967 -52.0207 -1.2965 -178.4629 176.6566 -0.5098 -6.5626 173.0075 175.9665 -4.4635 -171.7128 -52.5718 69.3548 8.0054 127.1464 -110.9269 -179.6164 58.8038 -57.0529 59.1713 -62.4085 -178.2652 -56.6277 -178.2075 65.9358 179.7293 -58.489 57.5367 -59.0088 62.7729 178.7986 57.1606 178.9422 -65.0321 59.9931 -60.2133 179.6947 -61.7974 177.9962 57.9041 -177.6556 62.1381 -57.954 -179.4948 1.5711 1.3538 -177.5803 179.7698 -2.185 -1.0735 176.9717 -0.5651 -179.7798 178.3684 -0.8464 0.0024 179.5512 -178.0298 1.519 -0.4811 -179.6767 178.7316 -0.464 0.7682 179.9637 -178.7785 0.417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 282 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 15521 LenP2D= 48242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.60D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00263 0.00303 0.00395 0.00426 0.00758 0.00966 0.00978 0.01056 0.01179 0.01255 0.01394 0.01414 0.01448 0.01568 0.01613 0.01726 0.01835 0.02043 0.02078 0.02086 0.02102 0.02107 0.02111 0.02117 0.02122 0.03120 0.03377 0.03505 0.03520 0.04103 0.04404 0.04588 0.04808 0.04834 0.05421 0.05485 0.05563 0.07079 0.07237 0.07283 0.07467 0.07534 0.07566 0.08228 0.08376 0.09450 0.12150 0.12227 0.12976 0.15215 0.15857 0.15975 0.15989 0.15997 0.15998 0.15999 0.15999 0.16000 0.16001 0.16005 0.16011 0.16034 0.16064 0.16111 0.16209 0.16287 0.20076 0.21238 0.21940 0.21984 0.22021 0.22200 0.23394 0.24139 0.24557 0.24782 0.24855 0.24958 0.24971 0.24989 0.24997 0.25174 0.25408 0.26836 0.28765 0.29062 0.29710 0.31737 0.31920 0.32730 0.32744 0.32809 0.32914 0.32917 0.32969 0.33016 0.33098 0.33225 0.33296 0.33358 0.33425 0.33622 0.33708 0.33787 0.34114 0.34155 0.34189 0.34248 0.34436 0.34662 0.34790 0.34861 0.34890 0.34949 0.35233 0.36124 0.36491 0.37402 0.37963 0.39135 0.40266 0.40661 0.41460 0.41738 0.42305 0.43982 0.45138 0.45748 0.45865 0.46529 0.47059 0.55492 0.72490 0.97433 RFO step: Lambda=-5.09977616D-07. 1 2 3 0.00185322 0.00000313 0.00000000 0.00000293 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.39820 2.38641 2.62232 2.70767 2.77989 2.65029 2.71159 2.74696 2.74017 2.66279 2.79846 2.73773 2.63955 2.85310 2.66275 2.73114 2.83735 2.93668 2.08972 2.09453 2.91916 2.09157 2.09706 2.08280 2.09207 2.09500 2.08085 2.08006 2.08691 2.91705 2.09513 2.09800 2.67466 2.66957 2.07826 2.08352 2.08291 2.09042 2.09163 2.08977 2.66879 2.07071 2.66826 2.06556 2.67290 2.07018 2.67376 2.06974 2.06997 1.88434 2.23349 2.16106 2.07559 2.14267 2.04229 2.21052 2.05804 2.01399 1.85926 2.19840 2.22503 1.88482 2.28644 2.11017 2.23718 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0.00018 0.00022 0.00056 0.00043 -0.00010 -0.00023 -0.00054 -0.00065 0.00013 0.00001 0.00000 -0.00007 0.00013 0.00006 -0.00006 -0.00001 0.00006 0.00010 0.00007 0.00001 0.00014 0.00008 -0.00004 0.00002 -0.00009 -0.00003 2.39831 2.38654 2.62226 2.70754 2.77991 2.65043 2.71152 2.74706 2.74008 2.66255 2.79851 2.73750 2.63957 2.85299 2.66290 2.73097 2.83728 2.93655 2.08972 2.09455 2.91923 2.09163 2.09701 2.08276 2.09203 2.09494 2.08085 2.08009 2.08691 2.91701 2.09512 2.09797 2.67463 2.66953 2.07820 2.08344 2.08302 2.09036 2.09156 2.08971 2.66876 2.07067 2.66826 2.06552 2.67285 2.07016 2.67370 2.06973 2.06994 1.88444 2.23347 2.16108 2.07550 2.14238 2.04265 2.21037 2.05842 2.01376 1.85936 2.19812 2.22524 1.88481 2.28645 2.11011 2.23737 1.89603 2.14913 1.89945 2.11464 2.26900 1.97840 1.90498 1.92092 1.88226 1.90280 1.87112 1.96100 1.89453 1.91185 1.90880 1.91594 1.86933 2.09679 2.20817 1.97763 2.11904 2.12876 2.03502 1.90514 1.96536 1.96923 1.87595 1.86731 1.87610 1.92738 1.89737 1.95703 1.89189 1.88842 1.90057 1.96978 1.89957 1.90953 1.91205 1.91229 1.85719 2.07843 2.09982 2.10438 1.86765 1.92469 1.92086 1.92828 1.93280 1.88988 1.93464 1.93897 1.94650 1.87828 1.88136 1.88134 2.08808 2.08906 2.10595 2.08437 2.08727 2.11135 2.09691 2.08845 2.09770 2.10181 2.08631 2.09505 2.09055 2.09629 2.09628 3.13852 0.03529 0.09336 -3.00988 -0.02440 3.13011 3.02571 -0.10297 0.59241 2.66586 -1.51503 -2.43872 -0.36528 1.73702 -2.96874 0.12945 0.40682 -2.77818 3.08402 -0.08619 -0.27826 2.83471 0.92899 -2.24803 -1.98276 1.12340 -3.07939 0.09698 0.02191 -3.08491 3.08468 -0.02812 -0.01751 -3.13031 0.03149 -2.06650 2.13277 3.13730 1.03931 -1.04461 0.01745 -3.05827 3.12830 0.05258 0.00403 3.13119 -3.10619 0.02097 -1.38360 0.71457 2.76355 1.72085 -2.46417 -0.41519 -0.03293 -3.13853 3.05073 -0.05486 -0.08961 3.01456 3.12501 -0.05400 -3.03305 -0.95112 1.17658 0.12450 2.20644 -1.94905 3.12932 1.01610 -1.01954 1.01829 -1.09493 -3.13057 -1.00780 -3.12102 1.12653 3.13479 -1.02185 1.00082 -1.04339 1.08315 3.10583 1.00278 3.12932 -1.13118 1.03795 -1.04956 3.13432 -1.08154 3.11413 1.01483 -3.11282 1.08286 -1.01644 3.13145 0.00470 0.02539 -3.10137 -3.12318 -0.00291 -0.01755 3.10272 -0.01457 -3.13924 3.11204 -0.01263 -0.00107 3.13504 -3.12104 0.01507 -0.00380 -3.13273 3.12078 -0.00815 0.01170 3.14063 -3.12438 0.00454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000028 0.008869 0.001853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.010966e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 12 13 8 9 15 8 13 17 12 13 18 7 9 10 8 12 14 11 25 26 16 27 28 29 30 31 32 33 34 19 35 36 20 21 37 38 39 40 41 42 22 43 23 44 24 45 24 46 47 1.2691 1.2628 1.3877 1.4328 1.4711 1.4025 1.4349 1.4536 1.45 1.4091 1.4809 1.4487 1.3968 1.5098 1.4091 1.4453 1.5015 1.554 1.1058 1.1084 1.5448 1.1068 1.1097 1.1022 1.1071 1.1086 1.1011 1.1007 1.1043 1.5436 1.1087 1.1102 1.4154 1.4127 1.0998 1.1026 1.1022 1.1062 1.1068 1.1059 1.4123 1.0958 1.412 1.093 1.4144 1.0955 1.4149 1.0953 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 8 8 9 8 8 13 12 12 13 7 7 9 6 6 8 3 3 4 3 3 6 6 6 6 11 11 25 10 10 10 16 16 27 1 1 5 2 2 4 9 9 9 29 29 30 3 3 3 32 32 33 11 11 11 19 19 35 4 4 20 5 5 5 37 37 38 16 16 16 40 40 41 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 15 15 13 17 17 13 18 18 9 10 10 8 12 12 4 7 7 6 14 14 11 25 26 25 26 26 16 27 28 27 28 28 5 7 7 4 5 5 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 20 21 21 37 38 39 38 39 39 40 41 42 41 42 42 22 43 43 23 44 44 24 45 45 24 46 46 23 47 47 107.9648 127.9698 123.8199 118.9228 122.766 117.0147 126.6535 117.9171 115.3931 106.5279 125.9592 127.485 107.9923 131.0031 120.9038 128.1811 108.6399 123.1419 108.8363 121.1494 130.0096 113.3488 109.1514 110.0597 107.8557 109.0122 107.2095 112.3591 108.5347 109.5448 109.3653 109.775 107.1147 120.1189 126.5501 113.3005 121.4147 121.9774 116.5868 109.1558 112.6026 112.8365 107.4823 106.9905 107.49 110.4305 108.7065 112.1358 108.3964 108.1996 108.8928 112.8571 108.8339 109.4169 109.5478 109.5681 106.4094 119.0901 120.3114 120.5658 107.0269 110.2905 110.0492 110.4467 110.7559 108.2795 110.846 111.0978 111.5239 107.6165 107.7936 107.7938 119.6431 119.6917 120.6596 119.4304 119.5878 120.9705 120.1429 119.659 120.1909 120.4241 119.5359 120.0393 119.7785 120.1082 120.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 9 9 15 15 8 8 15 15 8 8 8 9 9 9 13 13 17 17 8 8 17 17 8 8 13 13 13 13 18 18 12 12 18 18 12 12 12 13 13 13 9 9 10 10 7 7 10 10 7 7 7 9 9 9 6 6 12 12 6 6 8 8 3 3 3 6 6 6 6 6 6 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 35 35 35 36 36 36 4 4 21 21 4 4 20 20 17 17 43 43 17 17 44 44 20 20 45 45 21 21 46 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 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 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 8 8 8 8 9 9 9 9 15 15 15 15 15 15 8 8 8 8 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 7 4 7 6 14 6 14 32 33 34 32 33 34 3 7 3 7 2 5 2 5 20 21 20 21 1 7 1 7 2 4 2 4 37 38 39 37 38 39 8 12 8 12 3 14 3 14 11 25 26 11 25 26 3 4 3 4 1 5 1 5 29 30 31 29 30 31 16 27 28 16 27 28 16 27 28 19 35 36 19 35 36 19 35 36 40 41 42 40 41 42 40 41 42 22 43 22 43 23 44 23 44 24 45 24 45 24 46 24 46 23 47 23 47 22 47 22 179.8056 1.9942 5.3867 -172.4246 -1.3387 179.3774 173.3662 -5.9177 33.9784 152.7741 -86.7749 -139.6282 -20.8324 99.6185 -170.126 7.397 23.2751 -159.2018 176.6958 -4.9473 -15.9404 162.4165 53.3364 -128.7316 -113.5016 64.4303 -176.3461 5.5354 1.3543 -176.7643 176.7659 -1.581 -0.9848 -179.3317 2.0756 -118.1063 122.4936 180.0335 59.8516 -59.5485 1.0483 -175.2356 179.2426 2.9587 0.1655 179.3654 -177.9925 1.2074 -79.1698 41.0588 158.4613 98.6485 -141.123 -23.7204 -1.8997 -179.8451 174.8323 -3.1131 -5.1976 172.7765 178.9222 -3.1036 -173.6992 -54.4182 67.489 7.1856 126.4667 -111.6262 179.2534 58.1846 -58.4554 58.2915 -62.7774 -179.4173 -57.7978 -178.8667 64.4934 179.6078 -58.5605 57.3336 -59.8011 62.0306 177.9246 57.4471 179.2788 -64.8272 59.4488 -60.1567 179.5604 -61.9795 178.415 58.1321 -178.3618 62.0326 -58.2503 179.3868 0.2444 1.4603 -177.6821 -178.9142 -0.1293 -1.013 177.7719 -0.8351 -179.8613 178.2989 -0.7274 -0.058 179.6251 -178.8256 0.8574 -0.2217 -179.4928 178.7993 -0.4717 0.6726 179.9436 -179.0088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:19,14,15,18,16,11,24,22,23,20,21,10,9,17,6,7,8,12,13,3,5,4,1,2/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:47O1O1NNNC3C3C3C3CCC3C3CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s4s7;s3s6;s6;s10;s1s5s7;s2s4s5;s9;s3;s11;s4;s5;s16;s17;s17;s20;s21;s22s23;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.604352 0.000000 4.672038 4.812673 0.000000 4.145030 2.305121 2.531707 0.000000 2.290325 2.314593 4.142275 2.444339 0.000000 3.128003 5.476466 2.291122 3.650382 3.808329 0.000000 2.398197 4.071043 2.274081 2.469423 2.412122 1.437132 0.000000 3.655683 3.559947 1.388336 1.409419 2.775776 2.303168 1.415341 0.000000 4.426526 5.825416 1.432142 3.667229 4.624477 1.392136 2.280023 2.283067 0.000000 3.162316 6.605038 3.741895 5.015901 4.624770 1.485562 2.591590 3.737916 2.583518 0.000000 4.014584 7.395946 4.460748 5.859772 5.465075 2.500058 3.573657 4.602468 3.265326 1.537143 0.000000 1.213382 3.666006 3.648293 2.938279 1.455972 2.601698 1.438918 2.505212 3.689093 3.205737 4.128050 0.000000 3.613520 1.215285 3.793272 1.449793 1.413091 4.267116 2.856642 2.459522 4.684853 5.398410 6.230623 2.558293 0.000000 5.726071 7.239820 2.541260 5.017601 6.098575 2.598195 3.732775 3.687993 1.476604 3.246409 3.590871 5.108438 6.127681 0.000000 6.093484 5.395851 1.466675 3.171742 5.272635 3.703419 3.702127 2.555732 2.569846 5.098693 5.680958 5.013004 4.599265 3.049178 0.000000 4.767182 8.671020 5.939449 7.275195 6.585894 3.856977 4.892512 6.040786 4.678324 2.535768 1.534376 5.200471 7.516988 4.808373 7.161488 0.000000 5.553353 2.767387 3.097440 1.452080 3.746189 4.786130 3.786454 2.502243 4.462519 6.225026 7.082116 4.356537 2.490827 5.604887 3.074024 8.536770 0.000000 2.739897 2.743695 5.628583 3.786039 1.489805 5.100515 3.787415 4.264066 6.046631 5.665559 6.414443 2.527719 2.457238 7.509887 6.740869 7.338016 4.933254 0.000000 5.937691 9.629687 6.899200 8.279634 7.635152 5.032487 6.034155 7.080433 5.681905 3.896764 2.532678 6.342917 8.522759 5.645788 7.999898 1.527065 9.525148 8.327360 0.000000 6.177139 3.840764 3.362417 2.470887 4.617686 5.129461 4.332336 3.093329 4.650642 6.544577 7.572326 5.035072 3.525516 5.613608 3.124621 8.984669 1.405204 5.822979 10.081823 0.000000 6.512675 2.941426 4.116176 2.461335 4.504386 5.884817 4.869243 3.605372 5.513888 7.322401 8.003809 5.325774 3.125710 6.584808 3.823052 9.489411 1.403422 5.486949 10.342904 2.447225 0.000000 7.563978 4.782993 4.498645 3.742660 5.913380 6.435919 5.708557 4.422605 5.807415 7.862021 8.854836 6.419276 4.717405 6.586823 3.876375 10.284814 2.412960 7.030381 11.348364 1.396250 2.808428 0.000000 7.837914 4.100366 5.084512 3.736721 5.825309 7.049391 6.123524 4.793001 6.515992 8.516610 9.225806 6.647822 4.428187 7.428215 4.457438 10.727047 2.411863 6.755574 11.581710 2.807400 1.397122 2.424652 0.000000 8.298051 4.893542 5.242461 4.235923 6.426207 7.285771 6.476171 5.123607 6.640853 8.753585 9.605057 7.115685 5.086029 7.426925 4.477305 11.086213 2.783862 7.438562 12.040921 2.425697 2.426410 1.399351 1.398721 0.000000 2.358384 6.402458 4.392729 5.145181 4.227721 2.135345 2.693557 4.046785 3.453748 1.117483 2.179688 2.774709 5.235353 4.302823 5.828312 2.772481 6.454373 5.046359 4.192302 6.823696 7.561776 8.191194 8.811323 9.088870 0.000000 3.970410 7.380313 4.157826 5.675779 5.452355 2.138840 3.350989 4.356028 2.878217 1.108818 2.187471 4.043801 6.168252 3.165556 5.403356 2.766040 6.762489 6.510058 4.191456 6.868154 7.949247 8.130993 9.056623 9.137172 1.773079 0.000000 3.711096 6.882516 4.510637 5.558903 4.999419 2.740794 3.440652 4.452498 3.574297 2.172482 1.108347 3.801238 5.783228 4.149146 5.735624 2.177068 6.844211 5.851300 2.775044 7.527458 7.629137 8.821327 8.909962 9.442119 2.521650 3.098106 0.000000 4.902741 7.787510 4.264341 6.038915 6.064388 2.739645 3.970368 4.721822 3.007796 2.181734 1.105885 4.805440 6.628152 2.938465 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-27.4690 55.9707 -64.4504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:19,14,15,18,16,11,24,22,23,20,21,10,9,17,6,7,8,12,13,3,5,4,1,2/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:47O1O1NNNC3C3C3C3CCC3C3CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s4s7;s3s6;s6;s10;s1s5s7;s2s4s5;s9;s3;s11;s4;s5;s16;s17;s17;s20;s21;s22s23;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.693432 0.000000 4.696128 4.844646 0.000000 4.185525 2.354295 2.509706 0.000000 2.357958 2.337733 4.114959 2.419569 0.000000 3.153865 5.551717 2.301388 3.660000 3.830802 0.000000 2.425670 4.134841 2.271787 2.472488 2.418527 1.448746 0.000000 3.676930 3.604249 1.387674 1.402473 2.746122 2.312022 1.409064 0.000000 4.451916 5.874044 1.432835 3.653707 4.619300 1.396790 2.280624 2.281485 0.000000 3.210140 6.719107 3.773593 5.058352 4.696600 1.509795 2.635747 3.773693 2.607148 0.000000 3.472986 7.180571 4.623691 5.741523 5.100090 2.560126 3.411904 4.557300 3.548892 1.554025 0.000000 1.269075 3.695031 3.639771 2.919575 1.450036 2.633464 1.445258 2.483159 3.701630 3.286713 3.766162 0.000000 3.678748 1.262833 3.767499 1.434911 1.409086 4.291173 2.872103 2.443858 4.678021 5.465322 5.980724 2.554923 0.000000 5.780069 7.302393 2.555986 5.017619 6.118320 2.627183 3.760628 3.707056 1.501462 3.281339 4.106294 5.152957 6.137083 0.000000 6.119241 5.422208 1.471055 3.161977 5.241154 3.708753 3.704291 2.569339 2.561899 5.118665 5.891911 5.003180 4.570580 3.031677 0.000000 4.346496 8.524728 6.090413 7.206865 6.326802 3.928157 4.807685 6.032755 4.912056 2.574426 1.544754 4.961779 7.345878 5.237605 7.351631 0.000000 5.591369 2.781327 3.085193 1.453630 3.715667 4.791875 3.787007 2.507325 4.449870 6.259678 7.041776 4.334204 2.463100 5.599674 3.094335 8.524603 0.000000 2.788318 2.726050 5.593244 3.753092 1.480883 5.116873 3.783400 4.226061 6.036312 5.735738 5.949814 2.511246 2.442989 7.526779 6.697734 6.978933 4.889204 0.000000 5.230389 9.267938 7.134214 8.127387 7.123274 5.133022 5.873094 7.044139 6.046205 3.957317 2.573235 5.892083 8.162892 6.333837 8.320350 1.543634 9.476862 7.615934 0.000000 6.197062 3.840926 3.360520 2.473235 4.581216 5.108902 4.311822 3.097293 4.628312 6.545876 7.572783 4.998144 3.496957 5.604465 3.218866 8.994892 1.415370 5.768280 10.104505 0.000000 6.580622 2.955273 4.127679 2.486264 4.495908 5.931618 4.907518 3.638302 5.533383 7.400182 8.003833 5.333881 3.117522 6.601367 3.826838 9.519481 1.412677 5.462085 10.329778 2.456113 0.000000 7.598296 4.784076 4.524743 3.767507 5.891206 6.435881 5.709619 4.451940 5.808460 7.878684 8.919142 6.398739 4.704235 6.594180 4.003638 10.348537 2.444389 6.984804 11.457109 1.412265 2.832448 0.000000 7.910779 4.102691 5.120573 3.773511 5.821373 7.105391 6.169702 4.842423 6.552530 8.600201 9.287982 6.661080 4.425720 7.461061 4.509419 10.807297 2.439175 6.729845 11.657060 2.826335 1.411982 2.447534 0.000000 8.359617 4.895681 5.287474 4.276080 6.419277 7.324629 6.509709 5.174684 6.672350 8.813410 9.698591 7.119628 5.084216 7.458480 4.585251 11.184691 2.822638 7.406601 12.174783 2.449757 2.453361 1.414437 1.414895 0.000000 2.708091 6.681029 4.390934 5.269940 4.524615 2.144250 2.834670 4.124360 3.396328 1.105833 2.166036 3.084709 5.465480 4.197784 5.808210 2.778883 6.510918 5.389932 4.219502 6.736956 7.715457 8.097423 8.925214 9.097040 0.000000 4.266352 7.629664 4.134468 5.797760 5.702678 2.157764 3.498824 4.441423 2.776155 1.108378 2.183056 4.314926 6.367933 2.935222 5.325995 2.794132 6.865625 6.791515 4.233470 6.985747 8.042702 8.243339 9.154956 9.246579 1.782314 0.000000 2.770525 6.489051 4.708839 5.344886 4.371878 2.785698 3.150695 4.347865 3.912683 2.175668 1.106811 3.149035 5.356436 4.760077 6.020601 2.178341 6.729598 5.070678 2.815378 7.417589 7.605464 8.793218 8.952274 9.483596 2.497654 3.088250 0.000000 4.306631 7.457632 4.474485 5.865497 5.578947 2.804837 3.762569 4.651632 3.396528 2.190966 1.109718 4.361043 6.271444 3.705454 5.558762 2.185792 7.075350 6.535591 2.804402 7.654307 7.933349 8.938296 9.179898 9.632226 3.087101 2.544673 1.783091 0.000000 5.796593 7.988543 3.450793 5.785735 6.543126 2.764459 4.127956 4.408642 2.134295 2.869286 3.670078 5.397905 6.771423 1.102170 4.111001 4.548149 6.505571 7.872848 5.699813 6.498125 7.567327 7.541921 8.481076 8.470773 3.782989 2.210802 4.520155 3.333271 0.000000 6.494635 7.652551 2.865070 5.314379 6.669069 3.386649 4.377711 4.113403 2.181218 4.109562 5.114825 5.796185 6.543552 1.107074 2.994974 6.187858 5.650800 8.111886 7.357110 5.393947 6.680409 6.223510 7.366979 7.164529 4.890068 3.663111 5.768164 4.788928 1.781433 0.000000 6.382212 7.651850 2.955095 5.392019 6.598986 3.316878 4.349870 4.168818 2.185289 3.955707 4.428021 5.721404 6.537293 1.108627 3.095441 5.571981 5.915169 7.999764 6.450960 6.069154 6.727676 6.978018 7.560713 7.672755 4.976734 3.675193 5.043915 3.764854 1.777060 1.786726 0.000000 6.365829 4.960339 2.123060 2.943582 5.152398 4.341699 4.055534 2.780120 3.375116 5.790778 6.391155 5.180023 4.287943 3.980610 1.101139 7.905294 2.681967 6.534295 8.747358 3.158091 3.044832 3.826694 3.738491 4.080848 6.462980 6.138827 6.358033 6.023801 5.047740 4.056930 3.875840 0.000000 6.691592 6.411617 2.101005 4.154887 6.072012 3.971987 4.303024 3.388635 2.656455 5.214490 5.870618 5.672763 5.520214 2.587347 1.100721 7.265911 4.171513 7.529795 8.168126 4.287398 4.786737 4.962162 5.403322 5.480409 6.049464 5.258075 6.142622 5.364531 3.681086 2.553099 2.336434 1.785808 0.000000 6.666975 5.709609 2.146592 3.518891 5.714423 4.309577 4.273357 3.103221 3.174558 5.702753 6.667566 5.539452 4.948665 3.518255 1.104347 8.079330 3.105094 7.158419 9.157298 2.745248 3.914250 3.305544 4.326355 4.064505 6.283965 5.819358 6.840669 6.425015 4.563451 3.137153 3.758576 1.786531 1.793982 0.000000 3.983577 8.479006 6.473476 7.339049 6.187458 4.199395 4.904726 6.240787 5.357347 2.795101 2.172843 4.818551 7.330289 5.841736 7.829139 1.108693 8.690529 6.688147 2.181115 9.111690 9.747712 10.491718 11.047067 11.386397 2.540905 3.116145 2.512985 3.094000 5.162344 6.714617 6.327107 8.392969 7.870359 8.478603 0.000000 5.168919 9.250684 6.311162 7.734219 7.097672 4.210903 5.320872 6.461971 4.995050 2.795072 2.181539 5.687080 8.031260 5.020565 7.488778 1.110214 8.968375 7.862746 2.182510 9.306954 10.018017 10.615481 11.243793 11.517191 3.100125 2.555648 3.094216 2.549018 4.157303 5.891104 5.372618 8.156232 7.290272 8.151235 1.776857 0.000000 2.233651 3.802517 5.991309 4.505802 2.087176 5.077674 3.922378 4.689034 6.184294 5.405045 5.502733 2.492781 3.346318 7.630788 7.230491 6.342027 5.758135 1.099770 6.933124 6.565585 6.435686 7.846067 7.733496 8.365356 4.932249 6.475332 4.590620 6.213817 7.825805 8.287822 8.141480 7.181310 7.979642 7.735062 5.938293 7.269817 0.000000 3.518300 2.694614 6.111322 4.075856 2.130975 5.786787 4.422016 4.727213 6.649522 6.450961 6.837718 3.228313 2.730566 8.147035 7.149327 7.838337 4.991425 1.102553 8.565840 5.713004 5.561881 6.829750 6.697817 7.267604 6.008555 7.456725 6.022960 7.467950 8.521629 8.620637 8.695698 6.989919 8.066747 7.462550 7.466219 8.676109 1.808949 0.000000 3.575284 2.699690 6.028206 4.076749 2.127696 5.735672 4.406222 4.693647 6.565463 6.401388 6.419646 3.252524 2.724506 8.038209 7.010881 7.480505 5.128558 1.102226 7.939014 6.191145 5.429585 7.330901 6.697271 7.554207 6.178777 7.480885 5.458893 6.886120 8.443339 8.672263 8.381729 6.688375 7.815957 7.553460 7.283769 8.417876 1.812063 1.786860 0.000000 4.838552 8.786810 7.232120 7.897557 6.666501 5.293026 5.771811 6.955739 6.307319 4.281457 2.834949 5.564856 7.762153 6.810740 8.451877 2.195860 9.292766 6.992659 1.106205 10.036612 10.066896 11.407057 11.434504 12.049903 4.443121 4.800206 2.626059 3.156188 6.313008 7.861925 6.917609 8.761790 8.401535 9.326454 2.544304 3.107587 6.274304 7.974255 7.221875 0.000000 5.860624 9.539389 7.089658 8.270627 7.525392 5.305861 6.134326 7.158895 6.004596 4.285458 2.844617 6.338271 8.432916 6.120855 8.138932 2.199532 9.557249 8.130588 1.106844 10.218510 10.332475 11.524976 11.628077 12.177159 4.790775 4.459373 3.191247 2.623333 5.521086 7.171552 6.055087 8.536592 7.860672 9.031691 3.108854 2.549819 7.554510 9.124631 8.371054 1.786031 0.000000 6.027880 10.251578 8.139842 9.150335 8.054037 6.066976 6.841293 8.056303 6.994802 4.773339 3.537316 6.802828 9.151358 7.197960 9.337639 2.204160 10.507343 8.462716 1.105859 11.089316 11.394198 12.448461 12.721279 13.208568 4.903182 4.918813 3.826442 3.824744 6.463317 8.178945 7.347394 9.806521 9.164915 10.140701 2.529598 2.531408 7.699098 9.376964 8.815982 1.787252 1.787771 0.000000 5.757014 4.247971 3.143059 2.683829 4.482718 4.578397 3.910001 2.916333 4.180028 5.923647 7.101253 4.649582 3.677002 5.146814 3.306598 8.442420 2.177256 5.712158 9.657747 1.095775 3.444323 2.184833 3.921764 3.446590 6.028714 6.291840 7.036768 7.278830 5.932434 4.883830 5.785879 3.583397 4.323106 2.766421 8.492349 8.690498 6.374099 5.646013 6.308968 9.659704 9.839028 10.590964 0.000000 6.465197 2.722032 4.473302 2.703216 4.327138 6.082326 4.998024 3.863987 5.805382 7.491636 7.891624 5.267043 3.013599 6.925547 4.298885 9.403286 2.171462 5.153287 10.069488 3.441513 1.093047 3.925224 2.185603 3.448858 7.830614 8.223926 7.381990 7.787869 7.857414 7.160177 6.952632 3.402968 5.164321 4.624336 9.659329 9.989312 6.135891 5.373217 4.916514 9.714878 10.046463 11.147612 4.338542 0.000000 8.218377 5.708877 5.112738 4.644949 6.673970 6.938519 6.338512 5.163955 6.268069 8.318964 9.479169 7.072589 5.583576 6.915773 4.575304 10.852101 3.436180 7.765990 12.044865 2.173877 3.927866 1.095491 3.442147 2.181552 8.495696 8.575494 9.441783 9.528624 7.817313 6.390603 7.377507 4.592371 5.448179 3.686689 10.962387 11.035404 8.575256 7.542636 8.205075 12.064276 12.134729 12.999784 2.513176 5.020531 0.000000 8.728891 4.675444 6.029308 4.655104 6.566762 8.016651 7.064580 5.755585 7.458824 9.505379 10.090110 7.492755 5.165610 8.334893 5.345416 11.620788 3.430503 7.358199 12.382360 3.921524 2.172102 3.440859 1.095261 2.180148 9.861226 10.086441 9.705214 9.929131 9.372567 8.272865 8.334713 4.460202 6.147431 5.236555 11.893927 12.091663 8.394633 7.332745 7.181549 12.111906 12.309226 13.462247 5.016825 2.514477 4.348909 0.000000 9.442645 5.877737 6.278184 5.371438 7.491840 8.358447 7.586427 6.247112 7.643296 9.844855 10.752981 8.207494 6.149181 8.328372 5.456309 12.237248 3.918016 8.435117 13.236250 3.442298 3.444860 2.180573 2.180997 1.095379 10.135407 10.232257 10.562437 10.661272 9.353703 7.948277 8.511856 4.962195 6.264530 4.847193 12.448307 12.538771 9.410200 8.241777 8.560467 13.127630 13.216874 14.270003 4.353104 4.354724 2.514833 2.512678 0.000000 0.4190424 0.1461990 0.1157614 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= 273 275 275 275 275 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 15520 LenP2D= 48166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.90D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 272 273 273 273 273 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1050.58988792564 -1050.16473349717 0.425154428472 -1050.95687821060 -0.792144713437 -1051.08852504921 -0.131646838609 -1051.16573886022 -0.077213811010 -1051.17418332177 -0.008444461553 -1051.17576542178 -0.001582100002 -1051.17586796143 -0.000102539654 -1051.17588014380 -0.000012182373 -1051.17606296566 -0.000182821856 -1051.17606206383 0.000000901829 -1051.17606368081 -0.000001616983 -1051.17606376993 -0.000000089122 -1051.17606383244 -0.000000062506 -1051.17606384153 -0.000000009094 -1051.17606384178 -0.000000000243 -1051.17606384182 -0.000000000046 -1051.17606384187 -0.000000000042 -1051.17606384 18 1.046713035406e+03 -6.589274168440e+03 2.420592545020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.42109548e-01 2.29370109e+00 1.02747629e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.068561749 -0.035091211 -0.018540740 -0.052106782 -0.039938857 0.016520086 -0.002002708 -0.003089572 0.001998551 0.011509447 0.006331973 -0.006012417 -0.007809076 -0.000057147 0.001090839 -0.010113990 -0.000466743 -0.003521816 -0.006001143 0.008408284 0.001741715 0.002625099 -0.011182931 -0.000331822 -0.005149274 -0.012157240 0.000138221 0.007018187 -0.007448034 -0.007634670 0.003867443 -0.002644791 -0.001532707 -0.063588889 0.024088281 0.015948245 0.043840033 0.036437533 -0.011821778 0.005771284 0.009032544 -0.001838778 -0.003168516 0.005413970 0.002467352 0.000861205 -0.001370626 0.000445499 0.012073168 -0.008686927 0.004138314 0.001498096 -0.001147237 -0.003560643 0.005835399 -0.001204650 0.000342399 0.005307417 -0.002875544 -0.002680055 0.002828099 -0.004801827 0.004765240 -0.003875862 0.005602122 -0.009238740 -0.006703485 -0.001509216 0.009256899 -0.010171328 0.004862612 -0.001059917 -0.001390661 0.007581533 0.003483109 0.002310440 0.002601870 0.001189868 0.000102260 -0.000815158 -0.000621874 0.000711764 0.002272792 -0.000087871 -0.000570911 -0.001943386 0.000174417 -0.002868350 0.004240405 -0.002120786 0.000123215 0.004838281 0.004013015 0.003033325 0.000139212 -0.003152352 0.002358486 -0.002869658 -0.001405674 -0.000640480 0.000481869 0.001453279 -0.001189008 -0.000165572 0.000321213 -0.000732607 0.001508504 -0.001186689 -0.002110111 0.006314277 0.002003421 -0.000354812 0.003522513 0.001306620 -0.000682280 0.000005982 0.001276349 -0.002105918 -0.003868650 0.004764530 -0.001330125 0.007084659 0.001404368 0.007017406 -0.000647698 -0.000774985 0.003315059 -0.000486492 -0.002437118 0.001577560 0.000239900 0.000344798 -0.001137989 0.001807898 -0.003352321 -0.002270968 -0.000137211 0.002643942 -0.004070870 0.001789366 -0.000318534 0.068561749 0.012368066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1051.19008569206 -1051.19011065396 -0.000024961901 -1051.19010998957 0.000000664393 -1051.19011083432 -0.000000844754 -1051.19011084575 -0.000000011428 -1051.19011086163 -0.000000015884 -1051.19011086329 -0.000000001656 -1051.19011086333 -0.000000000037 -1051.19011086331 0.000000000020 -1051.19011086 9 1.045969023752e+03 -6.574973044403e+03 2.413833968431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.739470 -18.731920 -14.069646 -14.065788 -14.047956 -10.035404 -10.003262 -9.985584 -9.965826 -9.948807 -9.936838 -9.925638 -9.924202 -9.922244 -9.921897 -9.921364 -9.914228 -9.909374 -9.904884 -9.903190 -9.886756 -9.878529 -9.876050 -9.870985 -0.978980 -0.940351 -0.928658 -0.880772 -0.849985 -0.789803 -0.757785 -0.718494 -0.702028 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0.261663 0.267279 0.271577 0.278791 0.279929 0.286465 0.289993 0.293855 0.301893 0.307611 0.312412 0.314161 0.325194 0.330344 0.334474 0.340373 0.342630 0.343467 0.348264 0.349894 0.353729 0.357590 0.365850 0.374106 0.381997 0.384635 0.389304 0.394515 0.400304 0.403743 0.414470 0.419181 0.425796 0.431535 0.434218 0.442011 0.450213 0.454682 0.459499 0.469350 0.472851 0.479766 0.486865 0.496753 0.504904 0.512288 0.515946 0.536865 0.545267 0.553634 0.559325 0.572688 0.592889 0.595059 0.606466 0.614149 0.627256 0.639084 0.645994 0.651777 0.666470 0.675473 0.684899 0.696260 0.702017 0.721136 0.759118 0.770353 0.793207 0.802926 0.817785 0.833528 0.840013 0.860607 0.873006 0.881408 0.890170 0.902494 0.913662 0.930428 0.938193 0.943204 0.947286 0.963280 0.975351 0.990741 1.011975 1.015129 1.026963 1.034175 1.038218 1.046042 1.057128 1.062905 1.076596 1.085518 1.091009 1.099321 1.102633 1.112255 1.117037 1.132204 1.138417 1.151286 1.157179 1.176947 1.190509 1.201366 1.218420 1.222556 1.235158 1.242207 1.256890 1.288064 1.297509 1.339250 1.362645 1.376930 1.460732 1.471906 1.482355 1.496757 1.574311 1.714351 1.769406 22.303605 22.378541 22.427387 22.520133 22.536191 22.544713 22.548569 22.556603 22.573744 22.615199 22.619056 22.628781 22.635221 22.661387 22.683716 22.689882 22.722418 22.755951 22.818061 31.499415 31.508674 31.555905 41.565607 41.591069 29.117187 29.117297 22.044650 22.045830 22.045221 15.958390 15.955622 15.953962 15.956075 15.956824 15.955733 15.954156 15.955912 15.955963 15.955713 15.954683 15.956980 15.955900 15.950382 15.953765 15.956832 15.958913 15.958020 15.957704 2.205620 2.528448 1.943202 2.131890 2.171876 1.550610 1.586577 1.541157 1.420140 1.616868 1.618475 1.577702 1.471588 1.717639 1.573256 1.779117 1.512693 1.473610 1.635374 1.645435 1.545298 1.370410 1.249336 1.380728 1.301943 1.496735 1.185651 1.181949 1.433294 1.272862 1.449057 1.078198 1.476431 1.184851 1.144431 1.020844 1.300578 1.893695 1.068398 1.466872 1.611662 1.165216 1.322646 1.440129 1.591805 1.275360 1.282887 1.365230 1.498527 1.402731 1.242126 1.156769 1.368758 1.249152 1.550766 1.118688 1.275548 1.414529 2.204339 2.045690 1.588602 2.448151 1.630650 1.617936 1.415757 1.958257 2.089597 1.850346 1.253030 1.602731 1.744451 1.564915 1.514903 1.551580 1.218883 1.436365 1.410667 1.319391 1.201753 1.183526 1.450898 1.150661 1.314748 1.118313 1.174713 1.208280 1.670832 1.423291 1.411764 1.391941 1.452336 1.816629 1.146429 1.478567 1.186652 1.249082 1.345727 1.126934 1.234274 1.239679 1.317489 1.260709 1.323966 1.348195 1.317613 1.190261 1.592593 1.164166 1.447993 1.529500 1.546600 1.352160 1.640316 1.531908 1.768596 1.656279 1.481413 1.582582 1.482168 1.480242 1.787770 1.567737 1.414412 1.612741 1.678271 2.038488 1.909523 1.762984 1.895951 1.605039 1.712251 1.872267 1.648109 1.625904 2.051826 1.720332 1.620692 2.207200 1.819455 1.701490 1.952982 2.034257 1.775695 1.965463 1.997069 2.236498 2.214632 2.276785 2.009336 2.148881 1.997560 2.064615 2.334121 1.819594 2.095839 2.319644 2.364564 1.990567 2.078619 2.029971 2.388419 2.945173 2.115415 2.275639 2.566594 2.462638 2.076507 2.886262 2.508563 2.109136 2.084048 2.166189 2.241091 2.126771 2.044384 2.134001 2.429009 2.789784 2.420652 2.678807 2.514305 2.401983 2.589008 2.636966 2.865695 2.534256 2.939354 2.916989 2.983982 2.840996 2.984543 2.854883 2.753357 2.858939 3.011410 2.868464 2.927073 2.852449 2.922889 2.844669 2.658900 2.741024 2.757981 2.745905 2.961009 2.688569 2.815903 2.791977 2.651176 2.753148 2.743453 2.629676 2.643650 2.702220 2.836381 2.662414 2.877989 2.773195 2.781840 2.715147 2.675332 2.789296 2.602113 2.693335 2.846070 2.876436 3.122914 2.995846 2.775934 2.838415 2.863372 3.894787 3.425922 2.998494 3.555585 4.323476 5.178084 5.231513 57.404491 57.405461 57.399253 57.405962 57.405491 57.405684 57.413129 57.403205 57.398810 57.403415 57.392728 57.392344 57.400293 57.396746 57.386663 57.382380 57.401483 57.381922 57.394263 80.073577 80.071936 80.069980 105.843811 105.841572 1.045969023752D+03 PT7089.600S 2017-11-29T04:25:01.000+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 39 40 41 42 43 44 45 46 47 O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.237459 -0.218594 -0.183703 -0.323890 -0.244765 0.318991 -0.129898 0.182124 0.175524 -0.593123 -0.362724 0.141088 0.198136 -0.830703 -0.656027 -0.348105 0.417499 -0.610723 -0.712177 -0.380695 -0.354349 -0.220587 -0.219510 -0.243658 0.270395 0.202041 0.216767 0.192080 0.257441 0.235160 0.237714 0.264374 0.245050 0.252338 0.209469 0.191564 0.268169 0.251349 0.240773 0.216722 0.209330 0.218542 0.278882 0.272795 0.235155 0.235377 0.235837 0.00000 -10.03540 -10.00326 -9.98558 -9.96583 -9.94881 -9.93684 -9.92564 -9.92420 -9.92224 -9.92190 -9.92136 -9.91423 -9.90937 -9.90488 -9.90319 -9.88676 -9.87853 -9.87605 -9.87098 -0.97898 -0.94035 -0.92866 -0.88077 -0.84999 -0.78980 -0.75778 -0.71849 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41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13251 0.85918 0.97037 0.86897 1.07427 1.24717 1.05637 0.27975 0.39720 0.38971 1.13251 0.85918 0.97240 0.86060 1.12708 1.19693 1.05906 0.30705 0.35141 0.38501 1.15917 0.83104 0.82315 0.70936 0.99272 0.95711 1.13440 0.12895 0.07077 0.38140 1.15911 0.83104 0.81078 0.76880 0.95950 0.96593 1.18062 0.09749 0.10550 0.42562 1.15926 0.83096 0.82616 0.72629 0.97019 0.97428 1.12333 0.07378 0.14135 0.40010 1.17431 0.81384 0.74442 0.43188 0.90849 0.88109 0.81631 -0.16570 -0.10418 0.18088 1.17415 0.81385 0.73628 0.48195 0.88818 0.90532 0.88429 -0.05133 -0.00890 0.25185 1.17422 0.81403 0.75559 0.22793 0.89572 0.82829 0.87402 0.03444 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0.75617 0.54605 0.90717 0.78578 0.91830 0.03632 0.20136 0.20353 1.17441 0.81414 0.75496 0.52989 0.89783 0.78560 0.92172 -0.00633 0.23275 0.11704 1.17442 0.81414 0.75593 0.53459 0.91092 0.77859 0.91486 0.06622 0.20165 0.06648 1.17442 0.81416 0.75573 0.54140 0.92558 0.78117 0.89432 0.14194 0.21264 -0.00208 0.50957 0.25356 0.51488 0.30129 0.51218 0.25475 0.51399 0.29966 0.50851 0.24140 0.50876 0.25632 0.50845 0.25704 0.51023 0.22839 0.51259 0.24061 0.51045 0.23324 0.51351 0.27952 0.51464 0.30003 0.50343 0.22640 0.50896 0.24348 0.50927 0.24661 0.51065 0.27253 0.51120 0.28311 0.51154 0.27505 0.51382 0.21793 0.51198 0.21972 0.51520 0.25201 0.51502 0.25272 0.51517 0.25181 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 41 42 43 44 45 46 47 O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.275493 -0.251214 -0.188062 -0.304381 -0.225691 0.318645 -0.075644 0.175428 0.155022 -0.544444 -0.368945 0.118387 0.196907 -0.810024 -0.648718 -0.342515 0.420580 -0.607104 -0.701279 -0.368040 -0.343114 -0.222009 -0.217787 -0.239292 0.236864 0.183834 0.233065 0.186348 0.250088 0.234919 0.234503 0.261385 0.246808 0.256306 0.206970 0.185328 0.270165 0.247553 0.244117 0.216821 0.205687 0.213410 0.268250 0.268300 0.232789 0.232261 0.233015 0.00000 -1.05880210e+00 2.41001969e+00 3.17533627e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6912 6.1257 0.0807 6.6912 -140.5757 -137.9252 -138.9407 -5.0678 1.6872 -1.8012 -1.4285 1.2221 0.2065 -5.0678 1.6872 -1.8012 -146.2710 -6.7773 -22.7651 0.3351 57.5229 -11.1484 -40.4763 -8.6277 -11.0688 -6.5235 -8787.2238 -2722.8296 -613.0219 -194.6898 -84.7768 -47.9909 177.3376 -5.1702 165.0633 -2138.3439 -1586.6760 -581.8177 17.6700 49.9898 -29.7615 0 -1051.1901109 5.939E-9 4.775E-5 -1.0620735,0.9085651,0.1535084,-3.7678158,1.2544043,-1.3391314 C01 [X(C19H23N3O2)] -1.0588021 2.4100197 0.0317534 @ 0.000079203 0.000113279 0.000111676 0.000021266 -0.000013956 -0.000003205 0.000122684 -0.000040832 0.000069100 -0.000065411 -0.000140870 0.000067108 0.000107333 0.000050667 0.000019593 0.000025728 0.000011450 0.000111961 0.000131459 -0.000009984 -0.000065069 -0.000033219 0.000148413 0.000021618 -0.000092594 0.000056793 -0.000091604 -0.000056156 -0.000039365 0.000031341 -0.000013824 0.000004394 -0.000051976 -0.000177287 -0.000113065 -0.000225359 0.000043062 0.000013456 -0.000015963 -0.000014196 -0.000038509 -0.000027617 0.000000320 -0.000013120 -0.000006011 0.000029579 -0.000019093 0.000013403 -0.000054419 0.000038890 -0.000042752 -0.000081350 -0.000063155 -0.000022085 -0.000001323 0.000004577 0.000004126 0.000035866 0.000011836 -0.000017130 0.000036060 -0.000012441 0.000034367 0.000002486 -0.000002492 0.000018930 -0.000010152 0.000014549 -0.000020017 -0.000001978 0.000002394 0.000003634 0.000020676 0.000003884 0.000022411 -0.000013637 0.000007903 -0.000018907 0.000000298 -0.000022310 0.000022389 -0.000012196 -0.000016759 -0.000008621 0.000000821 0.000004834 0.000016638 0.000020873 0.000009838 -0.000008382 -0.000008251 -0.000011134 -0.000003335 -0.000002095 0.000002014 -0.000006235 0.000000248 0.000010299 0.000013260 0.000012840 0.000005266 0.000000270 -0.000001002 -0.000004422 -0.000000390 -0.000008310 -0.000007012 0.000005512 -0.000007054 0.000046759 0.000006690 -0.000032146 0.000032433 0.000030809 0.000018054 -0.000022043 0.000027924 0.000007339 -0.000000715 -0.000007280 -0.000000237 -0.000014738 -0.000016411 -0.000007551 -0.000003098 0.000007085 -0.000011407 -0.000000832 0.000008018 -0.000012003 -0.000001537 -0.000013494 -0.000002001 0.000006736 0.000002440 -0.000000954 0.000006822 0.000000210 0.000004557 0.000003994 0.000001337 302.2221999999998 AuxInfo=1/0/N:19,14,15,18,16,11,24,22,23,20,21,10,9,17,6,7,8,12,13,3,5,4,1,2/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:47O1O1NNNC3C3C3C3CCC3C3CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s4s7;s3s6;s6;s10;s1s5s7;s2s4s5;s9;s3;s11;s4;s5;s16;s17;s17;s20;s21;s22s23;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000218468 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2221999999998 0 1 AuxInfo=1/0/N:19,14,15,18,16,11,24,22,23,20,21,10,9,17,6,7,8,12,13,3,5,4,1,2/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:47O1O1NNNC3C3C3C3CCC3C3CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s4s7;s3s6;s6;s10;s1s5s7;s2s4s5;s9;s3;s11;s4;s5;s16;s17;s17;s20;s21;s22s23;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23743.inp" -scrdir="/scratch/" chk=000218468-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 000218468 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000298 0.000074 0.090971 0.020447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.037937e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2063.9799666418 286 668 286 87 87 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 47 47 47 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 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:19,14,15,18,16,11,24,22,23,20,21,10,9,17,6,7,8,12,13,3,5,4,1,2/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:47O1O1NNNC3C3C3C3CCC3C3CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s4s7;s3s6;s6;s10;s1s5s7;s2s4s5;s9;s3;s11;s4;s5;s16;s17;s17;s20;s21;s22s23;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.693432 0.000000 4.696127 4.844646 0.000000 4.185525 2.354295 2.509706 0.000000 2.357958 2.337733 4.114959 2.419570 0.000000 3.153865 5.551717 2.301388 3.660000 3.830802 0.000000 2.425670 4.134840 2.271787 2.472488 2.418527 1.448747 0.000000 3.676929 3.604249 1.387674 1.402473 2.746123 2.312022 1.409064 0.000000 4.451916 5.874044 1.432835 3.653707 4.619300 1.396790 2.280624 2.281485 0.000000 3.210140 6.719106 3.773592 5.058351 4.696600 1.509794 2.635747 3.773693 2.607148 0.000000 3.472986 7.180571 4.623691 5.741523 5.100090 2.560126 3.411904 4.557300 3.548892 1.554025 0.000000 1.269074 3.695031 3.639771 2.919576 1.450036 2.633464 1.445258 2.483159 3.701630 3.286712 3.766162 0.000000 3.678748 1.262833 3.767499 1.434911 1.409086 4.291173 2.872103 2.443858 4.678021 5.465322 5.980724 2.554924 0.000000 5.780069 7.302393 2.555987 5.017620 6.118320 2.627184 3.760628 3.707056 1.501463 3.281339 4.106294 5.152957 6.137084 0.000000 6.119241 5.422208 1.471055 3.161977 5.241155 3.708753 3.704291 2.569339 2.561899 5.118665 5.891911 5.003180 4.570581 3.031677 0.000000 4.346495 8.524728 6.090413 7.206865 6.326801 3.928157 4.807685 6.032755 4.912056 2.574427 1.544754 4.961778 7.345878 5.237605 7.351631 0.000000 5.591368 2.781327 3.085192 1.453630 3.715668 4.791875 3.787006 2.507324 4.449869 6.259677 7.041775 4.334204 2.463100 5.599674 3.094334 8.524603 0.000000 2.788318 2.726050 5.593244 3.753093 1.480883 5.116873 3.783400 4.226061 6.036312 5.735737 5.949814 2.511246 2.442989 7.526779 6.697734 6.978933 4.889205 0.000000 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5.558762 2.185792 7.075350 6.535591 2.804402 7.654307 7.933350 8.938297 9.179898 9.632226 3.087101 2.544673 1.783091 0.000000 5.796593 7.988544 3.450794 5.785735 6.543126 2.764459 4.127957 4.408642 2.134295 2.869286 3.670079 5.397906 6.771424 1.102170 4.111001 4.548149 6.505571 7.872848 5.699813 6.498125 7.567327 7.541921 8.481076 8.470773 3.782989 2.210803 4.520156 3.333272 0.000000 6.494635 7.652551 2.865070 5.314379 6.669070 3.386649 4.377711 4.113403 2.181219 4.109562 5.114825 5.796185 6.543552 1.107074 2.994974 6.187858 5.650800 8.111886 7.357110 5.393947 6.680409 6.223510 7.366978 7.164529 4.890068 3.663111 5.768164 4.788929 1.781433 0.000000 6.382212 7.651850 2.955095 5.392019 6.598986 3.316878 4.349871 4.168819 2.185289 3.955707 4.428021 5.721405 6.537293 1.108628 3.095441 5.571982 5.915169 7.999764 6.450961 6.069153 6.727676 6.978018 7.560712 7.672755 4.976735 3.675194 5.043915 3.764854 1.777060 1.786726 0.000000 6.365829 4.960339 2.123060 2.943581 5.152398 4.341699 4.055533 2.780120 3.375115 5.790777 6.391155 5.180023 4.287943 3.980610 1.101139 7.905293 2.681966 6.534295 8.747359 3.158091 3.044832 3.826694 3.738490 4.080848 6.462981 6.138826 6.358032 6.023801 5.047740 4.056930 3.875840 0.000000 6.691592 6.411618 2.101006 4.154887 6.072013 3.971988 4.303024 3.388636 2.656455 5.214490 5.870618 5.672764 5.520215 2.587347 1.100721 7.265911 4.171513 7.529796 8.168127 4.287398 4.786738 4.962163 5.403322 5.480409 6.049465 5.258075 6.142622 5.364532 3.681086 2.553098 2.336434 1.785808 0.000000 6.666975 5.709609 2.146593 3.518891 5.714424 4.309578 4.273357 3.103221 3.174558 5.702753 6.667566 5.539452 4.948665 3.518255 1.104346 8.079330 3.105093 7.158419 9.157299 2.745248 3.914250 3.305544 4.326354 4.064505 6.283966 5.819359 6.840669 6.425016 4.563452 3.137154 3.758576 1.786531 1.793982 0.000000 3.983577 8.479006 6.473475 7.339049 6.187458 4.199394 4.904726 6.240787 5.357347 2.795102 2.172843 4.818550 7.330289 5.841736 7.829139 1.108693 8.690529 6.688147 2.181115 9.111690 9.747712 10.491718 11.047066 11.386397 2.540904 3.116145 2.512985 3.094000 5.162344 6.714617 6.327107 8.392968 7.870359 8.478603 0.000000 5.168920 9.250684 6.311162 7.734220 7.097672 4.210904 5.320873 6.461971 4.995050 2.795073 2.181540 5.687080 8.031261 5.020566 7.488778 1.110214 8.968375 7.862747 2.182510 9.306954 10.018017 10.615482 11.243793 11.517191 3.100126 2.555649 3.094216 2.549018 4.157303 5.891105 5.372618 8.156232 7.290272 8.151235 1.776858 0.000000 2.233651 3.802517 5.991309 4.505802 2.087176 5.077674 3.922377 4.689033 6.184294 5.405044 5.502732 2.492781 3.346318 7.630788 7.230491 6.342026 5.758135 1.099770 6.933124 6.565584 6.435685 7.846067 7.733496 8.365356 4.932250 6.475332 4.590620 6.213817 7.825806 8.287822 8.141480 7.181310 7.979643 7.735062 5.938293 7.269817 0.000000 3.518299 2.694613 6.111321 4.075856 2.130974 5.786786 4.422015 4.727212 6.649521 6.450960 6.837717 3.228312 2.730566 8.147035 7.149327 7.838336 4.991425 1.102553 8.565840 5.713004 5.561880 6.829750 6.697817 7.267603 6.008555 7.456725 6.022960 7.467950 8.521629 8.620636 8.695698 6.989918 8.066747 7.462549 7.466219 8.676109 1.808949 0.000000 3.575284 2.699690 6.028205 4.076749 2.127696 5.735672 4.406221 4.693647 6.565463 6.401387 6.419645 3.252524 2.724506 8.038209 7.010881 7.480504 5.128559 1.102227 7.939014 6.191145 5.429584 7.330902 6.697271 7.554207 6.178777 7.480885 5.458892 6.886120 8.443339 8.672263 8.381729 6.688375 7.815957 7.553459 7.283768 8.417876 1.812062 1.786860 0.000000 4.838552 8.786810 7.232120 7.897558 6.666502 5.293027 5.771811 6.955740 6.307320 4.281457 2.834950 5.564857 7.762153 6.810741 8.451877 2.195860 9.292766 6.992660 1.106205 10.036612 10.066896 11.407057 11.434504 12.049903 4.443121 4.800207 2.626060 3.156187 6.313009 7.861925 6.917610 8.761790 8.401535 9.326455 2.544305 3.107588 6.274304 7.974255 7.221875 0.000000 5.860625 9.539389 7.089658 8.270628 7.525392 5.305861 6.134326 7.158896 6.004596 4.285458 2.844617 6.338271 8.432916 6.120856 8.138932 2.199531 9.557249 8.130588 1.106844 10.218510 10.332475 11.524976 11.628077 12.177159 4.790775 4.459373 3.191247 2.623333 5.521086 7.171553 6.055088 8.536592 7.860673 9.031691 3.108854 2.549818 7.554509 9.124631 8.371053 1.786031 0.000000 6.027880 10.251578 8.139842 9.150335 8.054037 6.066976 6.841293 8.056303 6.994802 4.773339 3.537316 6.802827 9.151358 7.197961 9.337640 2.204160 10.507343 8.462715 1.105858 11.089316 11.394198 12.448462 12.721278 13.208568 4.903182 4.918814 3.826442 3.824744 6.463317 8.178946 7.347395 9.806521 9.164915 10.140701 2.529598 2.531408 7.699098 9.376964 8.815981 1.787252 1.787771 0.000000 5.757013 4.247971 3.143059 2.683829 4.482719 4.578397 3.910001 2.916333 4.180027 5.923647 7.101253 4.649582 3.677002 5.146814 3.306597 8.442420 2.177256 5.712159 9.657747 1.095776 3.444323 2.184834 3.921765 3.446590 6.028715 6.291839 7.036768 7.278830 5.932434 4.883829 5.785879 3.583397 4.323106 2.766421 8.492349 8.690498 6.374100 5.646013 6.308969 9.659705 9.839028 10.590964 0.000000 6.465197 2.722032 4.473302 2.703216 4.327138 6.082326 4.998023 3.863987 5.805382 7.491636 7.891623 5.267044 3.013599 6.925547 4.298886 9.403286 2.171463 5.153287 10.069489 3.441513 1.093047 3.925225 2.185603 3.448858 7.830615 8.223926 7.381990 7.787870 7.857415 7.160177 6.952632 3.402969 5.164322 4.624336 9.659329 9.989313 6.135891 5.373216 4.916514 9.714878 10.046463 11.147612 4.338543 0.000000 8.218377 5.708877 5.112739 4.644949 6.673971 6.938520 6.338512 5.163955 6.268069 8.318964 9.479169 7.072590 5.583576 6.915773 4.575305 10.852102 3.436180 7.765991 12.044865 2.173878 3.927867 1.095491 3.442148 2.181552 8.495697 8.575495 9.441784 9.528625 7.817314 6.390603 7.377507 4.592372 5.448180 3.686689 10.962388 11.035405 8.575257 7.542636 8.205075 12.064277 12.134729 12.999785 2.513177 5.020532 0.000000 8.728891 4.675444 6.029308 4.655104 6.566762 8.016651 7.064580 5.755585 7.458823 9.505379 10.090109 7.492755 5.165610 8.334892 5.345416 11.620787 3.430503 7.358200 12.382361 3.921523 2.172102 3.440859 1.095260 2.180147 9.861226 10.086440 9.705214 9.929131 9.372567 8.272865 8.334713 4.460202 6.147431 5.236554 11.893927 12.091664 8.394633 7.332745 7.181550 12.111906 12.309227 13.462247 5.016825 2.514477 4.348909 0.000000 9.442646 5.877737 6.278185 5.371438 7.491841 8.358448 7.586427 6.247113 7.643296 9.844855 10.752981 8.207495 6.149181 8.328372 5.456309 12.237249 3.918016 8.435118 13.236250 3.442299 3.444861 2.180573 2.180998 1.095380 10.135408 10.232257 10.562438 10.661273 9.353704 7.948277 8.511856 4.962196 6.264531 4.847192 12.448307 12.538772 9.410201 8.241777 8.560468 13.127631 13.216875 14.270004 4.353104 4.354725 2.514833 2.512678 0.000000 C19H23N3O2 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 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:19,14,15,18,16,11,24,22,23,20,21,10,9,17,6,7,8,12,13,3,5,4,1,2/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:47O1O1NNNC3C3C3C3CCC3C3CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s4s7;s3s6;s6;s10;s1s5s7;s2s4s5;s9;s3;s11;s4;s5;s16;s17;s17;s20;s21;s22s23;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4190424 0.1461990 0.1157614 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= 18145 NPrTT= 92379 LenC2= 15520 LenP2D= 48166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.90D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 273 273 273 273 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1050.60447879783 -1049.95247915738 0.651999640450 -1050.83344614602 -0.880966988646 -1051.17253968301 -0.339093536992 -1051.17875313227 -0.006213449260 -1051.18914848630 -0.010395354025 -1051.18999209364 -0.000843607344 -1051.19008672762 -0.000094633976 -1051.19013039578 -0.000043668162 -1051.19013477591 -0.000004380130 -1051.19013082075 0.000003955166 -1051.19013106982 -0.000000249077 -1051.19013135288 -0.000000283052 -1051.19013154385 -0.000000190979 -1051.19013156494 -0.000000021088 -1051.19013156626 -0.000000001313 -1051.19013156640 -0.000000000147 -1051.19013156650 -0.000000000095 -1051.19013156649 0.000000000011 -1051.19013157 19 1.045968933176e+03 -6.574972939331e+03 2.413833907946e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 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= 41041 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036021. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 5.72D+02 1.11D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 2.73D+02 3.71D+00. 141 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 5.65D-01 4.40D-02. 141 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 2.81D-04 1.31D-03. 88 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 3.54D-08 1.64D-05. 10 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 4.14D-12 1.81D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 1.21D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 665 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.275 -12.506 239.730 16.756 9.026 158.002 541.332 -38.561 450.254 62.342 25.595 303.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5808.500S 2017-11-29T05:02:23.000+01:00 -18.73946 -18.73192 -14.06963 -14.06580 -14.04796 -10.03539 -10.00326 -9.98560 -9.96582 -9.94881 -9.93683 -9.92564 -9.92421 -9.92224 -9.92189 -9.92136 -9.91424 -9.90937 -9.90490 -9.90318 -9.88676 -9.87853 -9.87606 -9.87099 -0.97898 -0.94035 -0.92866 -0.88077 -0.84998 -0.78980 -0.75779 -0.71850 -0.70203 -0.69381 -0.69140 -0.67048 -0.65644 -0.63733 -0.61932 -0.59643 -0.57679 -0.56430 -0.55716 -0.54361 -0.52009 -0.50867 -0.50420 -0.48204 -0.45978 -0.44893 -0.44371 -0.42633 -0.42188 -0.41406 -0.40967 -0.40312 -0.39788 -0.39132 -0.38488 -0.38103 -0.37752 -0.37025 -0.36740 -0.36194 -0.35652 -0.35498 -0.34739 -0.34553 -0.34071 -0.33704 -0.33215 -0.32706 -0.32362 -0.32081 -0.31492 -0.28947 -0.28490 -0.27276 -0.26809 -0.26462 -0.24515 -0.23922 -0.22848 -0.22234 -0.21236 -0.20125 -0.17255 -0.06199 -0.05457 -0.04281 -0.02697 0.00907 0.05999 0.06674 0.06966 0.07684 0.08359 0.08980 0.09726 0.10010 0.10512 0.10696 0.11338 0.11737 0.12157 0.12616 0.12794 0.13335 0.13813 0.14101 0.14366 0.14512 0.15178 0.15934 0.16366 0.16498 0.16984 0.17445 0.18389 0.18471 0.18617 0.18890 0.19034 0.19508 0.19736 0.20355 0.21102 0.21198 0.21855 0.22482 0.22832 0.23515 0.23915 0.24353 0.24463 0.25425 0.25661 0.26165 0.26729 0.27157 0.27878 0.27992 0.28647 0.28998 0.29385 0.30188 0.30762 0.31243 0.31413 0.32518 0.33034 0.33448 0.34037 0.34262 0.34346 0.34826 0.34987 0.35374 0.35759 0.36589 0.37408 0.38200 0.38461 0.38926 0.39450 0.40029 0.40381 0.41447 0.41920 0.42580 0.43152 0.43420 0.44200 0.45022 0.45467 0.45955 0.46935 0.47287 0.47978 0.48688 0.49674 0.50489 0.51225 0.51596 0.53687 0.54528 0.55363 0.55933 0.57270 0.59289 0.59509 0.60649 0.61414 0.62726 0.63903 0.64599 0.65179 0.66648 0.67550 0.68487 0.69627 0.70201 0.72115 0.75909 0.77043 0.79321 0.80291 0.81779 0.83352 0.83998 0.86061 0.87301 0.88140 0.89017 0.90248 0.91366 0.93040 0.93818 0.94320 0.94728 0.96328 0.97534 0.99074 1.01197 1.01513 1.02696 1.03417 1.03823 1.04600 1.05711 1.06290 1.07656 1.08550 1.09100 1.09932 1.10262 1.11225 1.11704 1.13221 1.13843 1.15129 1.15717 1.17694 1.19049 1.20135 1.21840 1.22253 1.23514 1.24222 1.25688 1.28807 1.29746 1.33930 1.36265 1.37695 1.46076 1.47192 1.48235 1.49673 1.57425 1.71435 1.76943 22.30360 22.37854 22.42739 22.52013 22.53619 22.54471 22.54856 22.55660 22.57374 22.61519 22.61906 22.62878 22.63521 22.66138 22.68371 22.68987 22.72241 22.75595 22.81806 31.49942 31.50867 31.55591 41.56561 41.59107 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 41 42 43 44 45 46 47 O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.275500 -0.251242 -0.187921 -0.304532 -0.225790 0.318749 -0.075604 0.175325 0.154986 -0.544446 -0.369065 0.118474 0.197129 -0.810046 -0.648701 -0.342381 0.420541 -0.607159 -0.701356 -0.368090 -0.342977 -0.221970 -0.217731 -0.239362 0.236865 0.183812 0.233075 0.186353 0.250060 0.234894 0.234477 0.261375 0.246820 0.256293 0.206955 0.185305 0.270160 0.247579 0.244134 0.216833 0.205693 0.213424 0.268260 0.268246 0.232763 0.232257 0.233035 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N C C C C C C C C C C C C C C C C C C C -0.275500 -0.251242 -0.187921 -0.304532 -0.225790 0.318749 -0.075604 0.175325 0.154986 -0.123768 0.050364 0.118474 0.197129 -0.090614 0.115786 0.049879 0.420541 0.154714 -0.065405 -0.099830 -0.074731 0.010792 0.014526 -0.006327 0.00000 1.03164994e+00 -2.38940303e+00 3.94950497e-01 3.19275098e+02 -1.25063970e+01 2.39730223e+02 1.67559715e+01 9.02612465e+00 1.58002125e+02 -6.5484 -4.7889 -3.5658 -0.0009 0.0003 0.0007 20.0642 29.9127 45.2283 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8732 29.6530 45.2172 60.7680 66.6208 71.1291 83.9965 95.9188 113.7158 121.6379 126.9004 134.1260 159.3332 188.0666 188.7669 202.9373 226.5873 232.4425 240.4144 262.5953 268.5384 281.5063 308.9195 316.8106 333.2400 353.9669 380.5427 408.6045 409.2276 428.8862 436.2754 448.7755 510.9442 519.3992 589.1578 603.2512 613.2067 634.0151 651.2470 670.7386 695.5072 704.0909 728.9892 741.9279 746.5114 760.2175 782.9561 803.6967 818.7469 847.2647 896.0526 910.9828 916.9025 924.3880 974.8915 983.8167 989.2940 993.8271 997.6961 1010.2261 1025.4619 1034.6681 1041.6718 1069.1104 1078.0581 1091.7719 1106.9436 1116.5378 1125.5305 1130.3265 1142.1241 1172.8902 1182.0342 1200.4945 1215.1486 1221.8164 1248.1931 1258.5238 1275.0128 1278.1808 1288.3151 1303.0611 1315.0113 1325.7201 1348.5036 1350.3583 1380.8547 1388.2224 1402.8451 1419.0781 1428.5067 1440.2809 1456.1811 1458.7632 1464.2478 1465.4271 1472.5935 1474.8446 1476.5819 1477.2464 1478.4291 1479.8043 1482.9048 1486.9917 1487.2484 1511.3903 1539.7396 1593.9477 1596.7917 1602.9007 1612.3488 1638.8711 2959.3949 2960.7300 2969.0676 2971.0899 2979.6521 2998.6495 3008.8674 3009.8941 3027.6773 3032.2060 3054.5101 3067.0955 3070.7800 3090.1310 3092.5325 3101.0789 3120.4399 3129.7444 3136.3975 3138.9113 3150.7522 3164.9908 3180.7713 4.3913 3.7950 5.3477 4.3488 2.0591 2.6881 3.4813 3.6868 2.3762 1.4317 2.7493 2.5710 1.0783 2.3059 1.2875 3.3726 2.2783 1.5376 4.4101 3.9168 3.0228 4.0666 4.8670 2.8230 3.8935 3.6475 7.9482 3.1624 4.2641 4.5186 6.2920 5.9696 3.5693 5.8930 5.0937 5.4827 6.4117 8.6098 4.7592 5.3023 2.3462 7.4181 1.1945 2.0463 3.6367 6.2106 1.6600 2.0747 5.3942 1.2613 1.8307 1.7595 1.7366 1.6292 1.3794 2.3298 5.3352 2.0677 1.7953 3.5555 2.1217 1.9823 1.4443 2.5473 1.7447 3.0207 2.2285 1.3380 1.8083 1.3068 2.4042 1.0528 1.1317 2.9458 2.9411 1.6809 3.1036 1.3933 6.6152 1.7577 1.1814 1.8163 1.3498 1.4168 1.5838 4.6177 9.0278 1.2149 1.2841 1.2730 1.9733 2.1212 1.4103 1.3431 1.1297 1.1436 1.1008 1.0695 1.0800 1.0442 1.0994 1.8177 1.0747 1.2315 1.1391 4.0482 7.3426 6.6742 7.0778 7.0691 8.9909 10.0928 1.0414 1.0586 1.0579 1.0411 1.0636 1.0375 1.0956 1.0328 1.0966 1.0969 1.1027 1.1000 1.1003 1.0973 1.0945 1.1021 1.1012 1.0856 1.1020 1.0890 1.0942 1.0984 1.0981 0.0010 0.0020 0.0064 0.0095 0.0054 0.0080 0.0145 0.0200 0.0181 0.0125 0.0261 0.0273 0.0161 0.0481 0.0270 0.0818 0.0689 0.0489 0.1502 0.1591 0.1284 0.1899 0.2737 0.1669 0.2547 0.2693 0.6781 0.3111 0.4207 0.4897 0.7056 0.7084 0.5490 0.9367 1.0417 1.1755 1.4205 2.0391 1.1893 1.4055 0.6687 2.1667 0.3740 0.6637 1.1941 2.1147 0.5996 0.7896 2.1305 0.5335 0.8660 0.8603 0.8602 0.8202 0.7724 1.3286 3.0765 1.2033 1.0529 2.1379 1.3145 1.2503 0.9234 1.7154 1.1947 2.1214 1.6089 0.9828 1.3497 0.9837 1.8478 0.8533 0.9316 2.5013 2.5587 1.4785 2.8489 1.3002 6.3361 1.6919 1.1553 1.8171 1.3753 1.4671 1.6969 4.9611 10.1421 1.3794 1.4890 1.5104 2.3725 2.5925 1.7620 1.6839 1.4270 1.4470 1.4064 1.3706 1.3873 1.3426 1.4158 2.3452 1.3924 1.6043 1.4845 5.4483 10.2564 9.9907 10.6327 10.7011 13.7713 15.9716 5.3736 5.4672 5.4948 5.4147 5.5635 5.4966 5.8438 5.5129 5.9224 5.9421 6.0617 6.0965 6.1133 6.1737 6.1674 6.2446 6.3174 6.2654 6.3871 6.3216 6.4001 6.4825 6.5458 0.1787 0.8433 1.3964 0.1953 0.2975 0.5945 1.9884 3.1815 0.2801 1.0273 2.8173 0.1641 0.2451 0.4479 0.2349 1.8669 0.4127 0.1472 2.2130 2.8988 2.4998 3.0116 3.6042 2.3903 1.9159 8.6039 9.4201 2.5861 4.4694 11.9351 3.6669 7.4864 16.5528 14.4608 4.9262 9.0688 1.0517 3.1851 2.1741 3.2907 29.1588 6.4086 3.2024 53.4457 9.3120 10.5916 12.0248 8.1563 6.0372 0.4334 6.1116 10.3907 2.8766 7.9896 0.3343 62.5169 0.5872 16.1274 6.3936 3.6372 3.7304 14.6905 1.5841 0.7324 19.8198 24.5163 11.2992 3.8431 2.3797 0.1862 4.3770 0.0117 0.7923 5.0886 1.4396 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