Gaussian 09 GINC-KIMIK2028 CBGUSER 000270461 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:7,8,9,10,23,21,22,19,20,16,17,14,15,5,6,18,13,12,4,11,3,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,22.1/rA:48OO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s1s2s3;s3;;s12;s12;s13s14;s13s15;s13;s18;s18;s19;s20;s21s22;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3175.inp" -scrdir="/scratch/" chk=000270461.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 000270461 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 16 16 14 12 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 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 0 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 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 4 11 11 11 12 39 5 6 24 7 8 25 9 10 26 27 28 29 30 31 32 33 34 35 36 37 38 14 15 16 17 18 16 40 17 41 42 43 19 20 21 44 22 45 23 46 23 47 48 1.4872 1.3781 1.2125 1.4015 1.43 1.0244 1.5439 1.5464 1.1148 1.5318 1.5333 1.1182 1.5312 1.5298 1.1246 1.0964 1.0996 1.0957 1.0964 1.095 1.0969 1.0958 1.0961 1.0998 1.0952 1.0957 1.0975 1.4104 1.4057 1.4042 1.4045 1.478 1.3937 1.0871 1.3933 1.0957 1.0906 1.0912 1.4043 1.4043 1.397 1.0888 1.3971 1.0885 1.3987 1.0888 1.3986 1.0887 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 11 12 1 1 1 5 5 6 4 4 4 7 7 8 4 4 4 9 9 10 5 5 5 27 27 28 5 5 5 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 1 1 2 3 3 14 16 16 17 12 12 16 12 12 17 13 13 14 13 13 15 13 13 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 12 39 39 5 6 24 6 24 24 7 8 25 8 25 25 9 10 26 10 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 2 3 3 14 15 15 17 18 18 16 40 40 17 41 41 14 42 42 15 43 43 19 20 20 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 117.023 124.8649 117.4099 117.7105 105.0998 102.2036 108.3178 118.3646 110.9845 110.8977 110.1988 110.2638 108.706 110.235 109.2104 108.1786 110.4519 113.1483 105.9644 111.3507 108.0816 107.5316 111.7253 111.8112 110.9181 107.4396 107.1623 107.5491 111.1906 111.2572 112.0169 107.4421 107.3073 107.3927 111.8736 110.9529 111.5884 107.2728 107.6607 107.2581 112.2704 111.0813 110.7588 107.2531 107.7639 107.501 124.4153 106.7282 128.856 117.2208 122.2587 120.5203 119.4038 120.2703 120.3259 119.3257 120.9438 119.7305 119.3296 120.5205 120.15 120.6539 119.7162 119.6287 120.7663 119.7343 119.4982 120.1358 120.1748 119.6894 120.0008 119.8718 120.1261 120.0009 119.88 120.117 120.2192 119.8277 119.953 120.2185 119.8331 119.9483 119.871 120.0622 120.0668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 12 12 39 39 11 11 39 39 1 1 1 6 6 6 24 24 24 1 1 1 5 5 5 24 24 24 4 4 4 8 8 8 25 25 25 4 4 4 7 7 7 25 25 25 4 4 4 10 10 10 26 26 26 4 4 4 9 9 9 26 26 26 3 3 15 15 3 3 14 14 17 17 18 18 16 16 18 18 16 16 17 17 12 12 40 40 12 12 41 41 13 13 20 20 13 13 19 19 18 18 44 44 18 18 45 45 19 19 46 46 20 20 47 47 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 4 4 4 11 11 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 5 6 24 2 3 1 2 1 2 14 15 14 15 7 8 25 7 8 25 7 8 25 9 10 26 9 10 26 9 10 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 40 16 40 17 41 17 41 14 42 14 42 15 43 15 43 19 20 19 20 13 42 13 42 13 43 13 43 21 44 21 44 22 45 22 45 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 48 111.6764 -124.1431 -7.012 2.4389 -177.7791 -178.6355 1.1336 -0.0675 179.7015 178.9431 -1.2389 0.3791 -179.8029 -178.8292 -56.913 61.5192 67.9364 -170.1474 -51.7152 -61.9482 59.968 178.4002 158.3975 -76.0091 41.5753 -86.7897 38.8037 156.3881 43.1345 168.728 -73.6876 66.5669 -53.8943 -173.9376 -55.3663 -175.8275 64.1292 -174.0878 65.451 -54.5923 64.6452 -175.6344 -55.417 -173.4601 -53.7397 66.4777 -54.1097 65.6107 -174.1719 -56.843 -176.6012 63.8498 176.5549 56.7968 -62.7523 58.6595 -61.0986 179.3523 -68.6322 171.2778 51.8855 56.4773 -63.6126 176.995 174.7041 54.6141 -64.7782 179.7259 -0.3347 -0.0954 179.844 -179.8929 0.0981 -0.0809 179.9102 -0.1081 -179.6997 179.8529 0.2614 -0.0721 -179.6923 179.9669 0.3467 -123.3542 56.6545 56.6065 -123.3848 0.1901 179.782 -179.7501 -0.1582 0.1649 179.786 -179.8262 -0.2051 179.932 0.3429 -0.0767 -179.6657 179.9567 0.479 -0.0347 -179.5124 0.1135 -179.8594 179.7015 -0.2714 0.1097 -179.8087 179.5862 -0.3323 -0.0387 179.9296 179.9342 -0.0976 -0.0732 179.9585 179.8451 -0.1231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 13683 LenP2D= 42131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.62D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00290 0.00328 0.00374 0.00377 0.00411 0.00778 0.00950 0.01280 0.01498 0.01715 0.01744 0.01763 0.01832 0.01950 0.02014 0.02043 0.02054 0.02065 0.02081 0.02088 0.02092 0.02104 0.02106 0.02112 0.02118 0.02119 0.02121 0.02136 0.02306 0.03317 0.03652 0.04018 0.04823 0.04896 0.04988 0.05063 0.05177 0.05318 0.05447 0.05452 0.05501 0.05588 0.05612 0.05656 0.05686 0.07117 0.08734 0.14942 0.15575 0.15709 0.15892 0.15991 0.15992 0.15996 0.15997 0.15999 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16008 0.16016 0.16027 0.16030 0.16053 0.16104 0.16163 0.17186 0.17340 0.17750 0.18361 0.19078 0.21924 0.21964 0.22004 0.22758 0.22885 0.23209 0.23847 0.24673 0.24980 0.25018 0.25466 0.25824 0.27185 0.28805 0.29046 0.29343 0.29423 0.30081 0.30757 0.31339 0.31824 0.32196 0.33336 0.33720 0.33893 0.33976 0.34042 0.34090 0.34095 0.34127 0.34137 0.34172 0.34215 0.34274 0.34318 0.34655 0.34746 0.34866 0.34948 0.34956 0.34976 0.35037 0.35119 0.35531 0.35561 0.38231 0.41014 0.41373 0.41604 0.41850 0.43410 0.43801 0.44497 0.44828 0.45167 0.45550 0.45723 0.45904 0.46437 0.48501 0.50410 0.52137 0.86635 RFO step: Lambda=-5.27391643D-08. 1 2 0.00107716 0.00000084 0.00000042 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.85659 2.65404 2.37681 2.62322 2.68321 1.93205 2.92630 2.94541 2.09510 2.92653 2.92715 2.09476 2.92804 2.92109 2.09595 2.09130 2.08421 2.08900 2.08378 2.08927 2.09268 2.08975 2.08961 2.08426 2.08921 2.08917 2.08865 2.68467 2.68333 2.68798 2.68679 2.81578 2.65645 2.07411 2.66040 2.06311 2.07035 2.07087 2.68944 2.68946 2.66641 2.07096 2.66654 2.07121 2.67286 2.07101 2.67277 2.07112 2.07042 2.02773 2.23306 2.00131 2.04881 1.82044 1.86454 1.86326 2.08491 1.92187 1.89511 1.96157 1.92638 1.87887 1.91311 1.89279 1.88916 1.96858 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0.00001 -0.00001 -0.00007 -0.00002 -0.00002 0.00004 -0.00006 -0.00002 0.00001 0.00003 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00012 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00003 -0.00004 0.00000 0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00009 -0.00006 0.00007 -0.00001 0.00007 -0.00008 0.00000 0.00002 -0.00016 0.00014 -0.00006 0.00000 0.00003 -0.00003 0.00006 0.00001 0.00006 -0.00001 -0.00013 0.00005 -0.00005 0.00007 0.00004 0.00002 0.00001 0.00005 -0.00005 -0.00008 0.00011 -0.00008 0.00000 -0.00005 0.00004 -0.00001 -0.00004 -0.00011 0.00011 0.00001 0.00004 0.00000 -0.00010 0.00003 0.00006 0.00001 0.00003 -0.00003 0.00008 0.00002 -0.00010 -0.00001 0.00005 -0.00004 -0.00002 0.00009 -0.00007 0.00003 0.00004 -0.00008 0.00000 0.00008 -0.00008 0.00000 0.00009 -0.00008 0.00003 0.00000 -0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00003 -0.00004 0.00003 0.00002 -0.00004 0.00002 -0.00005 0.00003 0.00001 -0.00004 0.00004 -0.00005 0.00002 0.00003 -0.00148 -0.00147 -0.00134 0.00062 0.00080 0.00064 0.00083 0.00006 0.00025 -0.00023 0.00008 0.00037 0.00067 0.00075 0.00066 0.00069 0.00079 0.00070 0.00073 0.00072 0.00063 0.00066 -0.00065 -0.00054 -0.00055 -0.00062 -0.00051 -0.00051 -0.00069 -0.00058 -0.00058 -0.00006 -0.00017 -0.00009 0.00001 -0.00010 -0.00003 -0.00002 -0.00013 -0.00005 -0.00047 -0.00052 -0.00059 -0.00057 -0.00062 -0.00069 -0.00051 -0.00056 -0.00063 -0.00102 -0.00094 -0.00093 -0.00109 -0.00101 -0.00100 -0.00117 -0.00109 -0.00108 -0.00021 -0.00018 -0.00020 -0.00010 -0.00006 -0.00008 -0.00009 -0.00005 -0.00007 0.00034 0.00034 0.00005 0.00005 -0.00042 -0.00041 -0.00011 -0.00010 -0.00006 -0.00003 -0.00023 -0.00021 -0.00001 -0.00016 0.00017 0.00001 0.00018 0.00030 0.00000 0.00012 0.00004 0.00002 0.00004 0.00002 0.00009 0.00025 0.00008 0.00023 0.00003 -0.00004 -0.00009 -0.00016 -0.00005 -0.00006 0.00007 0.00006 0.00003 -0.00001 0.00011 0.00007 0.00000 -0.00002 0.00001 -0.00001 0.00004 0.00001 0.00008 0.00006 -0.00005 -0.00003 -0.00003 -0.00001 2.85663 2.65401 2.37676 2.62330 2.68319 1.93204 2.92641 2.94547 2.09511 2.92652 2.92708 2.09474 2.92802 2.92113 2.09589 2.09127 2.08422 2.08903 2.08380 2.08930 2.09267 2.08976 2.08962 2.08426 2.08920 2.08919 2.08866 2.68467 2.68334 2.68795 2.68677 2.81565 2.65647 2.07412 2.66040 2.06310 2.07037 2.07089 2.68940 2.68941 2.66641 2.07098 2.66654 2.07122 2.67288 2.07101 2.67278 2.07113 2.07042 2.02764 2.23300 2.00139 2.04880 1.82051 1.86446 1.86326 2.08492 1.92172 1.89525 1.96150 1.92639 1.87890 1.91308 1.89285 1.88917 1.96864 1.97812 1.82055 1.96045 1.84515 1.87755 1.94149 1.96584 1.91207 1.88730 1.87711 1.87681 1.94464 1.92656 1.93296 1.89069 1.88674 1.88030 1.93638 1.91507 1.96709 1.87819 1.88798 1.87603 1.95129 1.92429 1.93847 1.87589 1.88784 1.88354 2.18049 1.87928 2.22339 2.05322 2.15065 2.07932 2.04635 2.11726 2.11958 2.10317 2.09218 2.08778 2.08577 2.08668 2.11068 2.11768 2.08960 2.07539 2.13408 2.08347 2.06515 2.11169 2.11315 2.05835 2.11309 2.08544 2.08420 2.11315 2.08607 2.08345 2.09997 2.08861 2.09455 2.09988 2.08886 2.09438 2.08192 2.10069 2.10057 2.56239 -1.49729 0.52786 -0.03537 3.11295 3.13405 -0.00059 -0.00503 -3.13967 3.13666 -0.00425 -0.00751 3.13477 3.10604 -1.03569 1.02281 1.02645 -3.11528 -1.05678 -1.18365 0.95780 3.01630 2.71290 -1.31783 0.71912 -1.51324 0.73922 2.77617 0.70920 2.96166 -1.28457 0.94857 -1.17359 3.02157 -1.20036 2.96067 0.87264 3.02365 0.90149 -1.18653 0.99655 3.09803 -1.10427 -3.11710 -1.01562 1.06527 -1.05564 1.04585 3.12673 -0.89161 -2.96469 1.22860 3.13004 1.05695 -1.03294 1.08721 -0.98587 -3.07576 -1.20595 2.99155 0.90456 1.05068 -1.03501 -3.12199 3.07406 0.98837 -1.09861 -3.14144 -0.01213 -0.00050 3.12881 3.14084 -0.01113 -0.00006 3.13116 -0.00053 -3.10747 3.14063 0.03368 -0.00004 -3.10777 -3.14120 0.03426 -2.57808 0.56438 0.56305 -2.57767 0.00081 3.10803 -3.12853 -0.02131 0.00033 3.10840 -3.13074 -0.02267 -3.13947 0.03478 0.00128 -3.10765 -3.14038 0.03602 0.00206 -3.10473 -0.00330 -3.13381 3.10566 -0.02485 -0.00340 -3.13289 3.10344 -0.02605 0.00195 -3.14018 3.13242 -0.00971 0.00135 -3.13970 3.13081 -0.01024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.004511 0.001077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.051978e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 4 11 11 11 12 39 5 6 24 7 8 25 9 10 26 27 28 29 30 31 32 33 34 35 36 37 38 14 15 16 17 18 16 40 17 41 42 43 19 20 21 44 22 45 23 46 23 47 48 1.5116 1.4045 1.2578 1.3881 1.4199 1.0224 1.5485 1.5586 1.1087 1.5487 1.549 1.1085 1.5495 1.5458 1.1091 1.1067 1.1029 1.1054 1.1027 1.1056 1.1074 1.1059 1.1058 1.1029 1.1056 1.1055 1.1053 1.4207 1.42 1.4224 1.4218 1.49 1.4057 1.0976 1.4078 1.0918 1.0956 1.0959 1.4232 1.4232 1.411 1.0959 1.4111 1.096 1.4144 1.0959 1.4144 1.096 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 11 11 12 1 1 1 5 5 6 4 4 4 7 7 8 4 4 4 9 9 10 5 5 5 27 27 28 5 5 5 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 1 1 2 3 3 14 16 16 17 12 12 16 12 12 17 13 13 14 13 13 15 13 13 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 12 39 39 5 6 24 6 24 24 7 8 25 8 25 25 9 10 26 10 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 2 3 3 14 15 15 17 18 18 16 40 40 17 41 41 14 42 42 15 43 43 19 20 20 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 116.1801 127.9451 114.6667 117.388 104.3038 106.8302 106.7571 119.4565 110.1153 108.5815 112.3895 110.3737 107.6516 109.6134 108.4487 108.2409 112.7913 113.3386 104.317 112.3227 105.7219 107.5719 111.2369 112.6333 109.5529 108.1313 107.5533 107.538 111.4135 110.3888 110.7506 108.3314 108.1 107.7338 110.9491 109.7318 112.6996 107.6117 108.1709 107.4885 111.8062 110.252 111.0626 107.4805 108.1636 107.9208 124.9282 107.6737 127.3969 117.6409 123.2206 119.1385 117.2481 121.3049 121.447 120.5008 119.8704 119.6251 119.5059 119.5536 120.9378 121.3346 119.7203 118.916 122.2721 119.374 118.3261 120.9921 121.0723 117.9356 121.0708 119.4848 119.4181 121.0729 119.5221 119.3753 120.3184 119.6713 120.0072 120.3139 119.6852 119.9972 119.288 120.3595 120.3525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 4 4 12 12 39 39 11 11 39 39 1 1 1 6 6 6 24 24 24 1 1 1 5 5 5 24 24 24 4 4 4 8 8 8 25 25 25 4 4 4 7 7 7 25 25 25 4 4 4 10 10 10 26 26 26 4 4 4 9 9 9 26 26 26 3 3 15 15 3 3 14 14 17 17 18 18 16 16 18 18 16 16 17 17 12 12 40 40 12 12 41 41 13 13 20 20 13 13 19 19 18 18 44 44 18 18 45 45 19 19 46 46 20 20 47 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 4 4 4 11 11 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 5 6 24 2 3 1 2 1 2 14 15 14 15 7 8 25 7 8 25 7 8 25 9 10 26 9 10 26 9 10 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 40 16 40 17 41 17 41 14 42 14 42 15 43 15 43 19 20 19 20 13 42 13 42 13 43 13 43 21 44 21 44 22 45 22 45 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 146.8992 -85.7039 30.3207 -2.0619 178.3132 179.5315 -0.0814 -0.2912 -179.9041 179.7303 -0.2478 -0.4511 179.5708 177.9203 -59.3787 58.563 58.7663 -178.5327 -60.591 -67.8592 54.8418 172.7835 155.4751 -75.4748 41.2342 -86.667 42.383 159.0921 40.6738 169.7238 -73.5671 54.3525 -67.232 173.1285 -68.7758 169.6396 50.0001 173.2436 51.6591 -67.9804 57.1246 177.5338 -63.2363 -178.5644 -58.1552 61.0747 -60.4545 59.9547 179.1846 -51.0268 -169.8107 70.4469 179.4009 60.6169 -59.1254 62.3599 -56.424 -176.1664 -69.0838 171.4132 51.8388 60.2052 -59.2979 -178.8723 176.1359 56.6328 -62.9416 -180.0105 -0.7142 -0.0315 179.2649 179.981 -0.6144 0.0032 179.4078 -0.0267 -178.0431 179.9581 1.9418 -0.002 -178.0526 -179.9868 1.9626 -147.7237 32.3189 32.2605 -147.697 0.044 178.0759 -179.2541 -1.2222 0.0135 178.0837 -179.3826 -1.3125 -179.8804 1.9951 0.0783 -178.0462 -179.9274 2.0673 0.1139 -177.8914 -0.191 -179.5533 177.9347 -1.4276 -0.1946 -179.5001 177.8135 -1.492 0.1098 -179.9199 179.47 -0.5598 0.0807 -179.8896 179.384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 AuxInfo=1/0/N:7,8,9,10,23,21,22,19,20,16,17,14,15,5,6,18,13,12,4,11,3,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,22.1/rA:48OO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s1s2s3;s3;;s12;s12;s13s14;s13s15;s13;s18;s18;s19;s20;s21s22;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293066 0.000000 2.230577 2.359366 0.000000 1.487151 2.758691 3.626056 0.000000 2.406518 3.724243 4.390049 1.543862 0.000000 2.361167 3.845415 4.428420 1.546365 2.653893 0.000000 3.782548 4.758967 5.825300 2.522465 1.531757 3.214031 0.000000 2.817541 3.483344 4.141012 2.524703 1.533270 3.958624 2.514324 0.000000 3.713339 4.659252 5.741563 2.527986 3.407226 1.531244 3.274679 4.751777 0.000000 3.027309 5.025130 5.028659 2.567343 3.024406 1.529753 3.595909 4.426684 2.527943 0.000000 1.378136 1.212473 1.401539 2.444023 3.377636 3.439328 4.678841 3.268058 4.590843 4.340979 0.000000 3.613425 2.988553 1.430046 4.924168 5.685679 5.749467 7.080484 5.219702 6.976187 6.429920 2.510139 0.000000 6.394531 5.285264 4.229537 7.631838 8.372034 8.460552 9.711303 7.696781 9.587414 9.201692 5.187898 2.800431 0.000000 4.628340 4.377747 2.424734 6.049918 6.721868 6.755617 8.188535 6.253308 8.083784 7.214987 3.748715 1.410375 2.430942 0.000000 4.316590 2.871462 2.483293 5.377346 6.194397 6.304962 7.437736 5.604505 7.323306 7.231677 2.981849 1.405662 2.432356 2.445128 0.000000 5.935107 5.342110 3.705439 7.311049 7.994132 8.046998 9.430979 7.412642 9.316210 8.578358 4.924775 2.420089 1.404171 1.393660 2.806813 0.000000 5.696450 4.207044 3.742567 6.768902 7.559640 7.674365 8.792438 6.879326 8.668698 8.591123 4.373219 2.415793 1.404547 2.804419 1.393348 2.425082 0.000000 7.867770 6.654324 5.707456 9.083345 9.815535 9.911142 11.133045 9.080279 11.002649 10.670520 6.641850 4.278456 1.478026 3.782328 3.783647 2.499719 2.500738 0.000000 8.608011 7.215516 6.532625 9.745397 10.620536 10.476420 11.874381 9.974404 11.456075 11.341436 7.340667 5.128555 2.498167 4.790753 4.438831 3.594795 3.112742 1.404326 0.000000 8.705872 7.624144 6.521007 9.961424 10.534904 10.870747 11.883019 9.674750 12.029861 11.531861 7.535929 5.130826 2.498627 4.439193 4.793258 3.112530 3.596273 1.404293 2.428521 0.000000 9.997024 8.573572 7.907893 11.130752 11.983013 11.871637 13.228734 11.287436 12.836846 12.735787 8.725126 6.493855 3.779452 6.071160 5.799011 4.789192 4.440877 2.426071 1.397046 2.798428 0.000000 10.081092 8.918706 7.898389 11.319566 11.907090 12.219949 13.236006 11.023836 13.349720 12.905297 8.889341 6.495688 3.779797 5.799095 6.073401 4.440364 4.790718 2.426087 2.798439 1.397095 2.420991 0.000000 10.665532 9.342504 8.510567 11.854260 12.575419 12.679618 13.861983 11.767727 13.723029 13.461732 9.419992 7.081667 4.281238 6.498637 6.499812 5.134357 5.135543 2.803211 2.423849 2.423847 1.398691 1.398649 0.000000 2.120524 2.258748 3.846723 1.114838 2.204341 2.205443 2.802386 2.788388 2.666102 3.523590 2.473429 4.948497 7.481877 6.221235 5.103963 7.367816 6.459408 8.883376 9.444447 9.826114 10.810702 11.144261 11.593736 0.000000 2.641332 4.449925 4.572085 2.177462 1.118241 2.853424 2.173464 2.161297 3.814911 2.629705 3.828531 5.938004 8.678434 6.793120 6.664040 8.125978 8.019230 10.138129 11.015005 10.792685 12.380100 12.183174 12.918143 3.115675 0.000000 2.374757 3.634681 4.026095 2.147661 3.522744 1.124556 4.259384 4.619898 2.162922 2.154341 3.190521 5.244524 7.859575 6.203475 5.803470 7.449064 7.120315 9.283048 9.762217 10.313590 11.151614 11.635980 12.018830 2.588167 3.712101 0.000000 4.155251 4.583442 6.050031 2.840259 2.188965 3.675078 1.096369 2.744462 3.479353 4.394320 4.784701 7.184598 9.681478 8.399238 7.332994 9.559765 8.645948 11.057762 11.727195 11.844634 13.057535 13.162164 13.726339 2.671946 3.099587 4.613616 0.000000 4.108285 5.262486 6.290266 2.741493 2.192465 2.859407 1.099566 3.485004 2.593889 3.114486 5.137918 7.603649 10.295947 8.694649 8.008860 9.974506 9.387359 11.737083 12.418181 12.555690 13.791805 13.915017 14.490787 3.099153 2.566995 3.965283 1.770216 0.000000 4.579201 5.625887 6.531370 3.482532 2.178347 4.172331 1.095673 2.801913 4.262456 4.273181 5.488763 7.776322 10.380206 8.815266 8.178311 10.057030 9.508661 11.790822 12.609157 12.447474 13.947553 13.801516 14.503270 3.830439 2.481610 5.240364 1.763932 1.770896 0.000000 2.501364 3.263144 3.348023 2.819098 2.183639 4.220827 3.475396 1.096382 5.277488 4.593466 2.790895 4.383813 6.850087 5.299496 4.922382 6.466110 6.164072 8.238522 9.209155 8.773050 10.515886 10.136942 10.936736 3.201499 2.468138 4.682233 3.787431 4.341847 3.771900 0.000000 3.837809 4.533136 5.082237 3.487503 2.183443 4.811826 2.724702 1.095022 5.503386 5.078776 4.324420 6.106923 8.481988 7.049859 6.498932 8.176916 7.711938 9.826419 10.785604 10.310898 12.065200 11.643522 12.459941 3.778201 2.543479 5.576879 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3.224578 3.737372 2.450580 1.790287 0.000000 3.312332 4.222725 4.886162 2.824604 2.200264 4.311664 2.792221 1.107399 4.840164 5.155576 3.984936 6.023165 8.607179 7.017871 6.494365 8.230946 7.791407 10.010871 10.807872 10.751444 12.153567 12.104486 12.759422 2.572918 3.097962 4.891849 2.678171 3.848537 3.011635 1.789135 1.787323 0.000000 3.995402 3.721142 5.592030 2.785692 3.822068 2.202034 3.701278 4.872249 1.105850 3.532062 4.247272 6.582174 9.009579 7.896187 6.569767 8.991666 7.860824 10.358833 10.659481 11.530349 12.021503 12.801049 13.033661 2.416751 4.526270 2.495013 3.277339 3.551091 4.779364 5.371164 5.738938 4.675804 0.000000 4.583110 4.734440 6.175424 3.532108 4.483344 2.186420 4.336276 5.844239 1.105771 2.822618 5.003086 7.197518 9.630662 8.384398 7.330234 9.503889 8.594544 10.977053 11.252162 12.162797 12.611005 13.430344 13.644199 3.681645 4.813655 2.436639 4.276852 3.750506 5.381218 6.294511 6.621269 5.933413 1.784824 0.000000 4.371403 4.971945 6.375748 2.961751 3.367995 2.221766 2.759865 4.714164 1.102943 2.855105 5.115321 7.572456 10.213971 8.760794 7.835081 9.986947 9.191276 11.628111 12.051015 12.721881 13.439742 14.045113 14.384443 3.101903 3.843744 3.085673 2.654990 2.156197 3.746533 5.411093 5.324523 4.772009 1.788886 1.781075 0.000000 3.740075 5.396730 5.754046 2.945844 2.916750 2.209375 3.020437 4.433610 2.850059 1.105562 4.905717 7.093318 9.875955 7.959046 7.803092 9.299136 9.165593 11.338671 11.973838 12.270037 13.376287 13.641942 14.161605 3.869641 2.499810 3.096368 3.793300 2.312434 3.718970 4.852946 4.858503 5.081227 3.865605 3.205372 2.690922 0.000000 4.032310 5.197758 5.583398 3.541342 4.180237 2.189689 4.507453 5.647253 2.819097 1.105543 4.826838 6.740132 9.315597 7.600780 7.330859 8.832890 8.601733 10.712473 11.204558 11.737107 12.577891 13.054231 13.449140 4.353896 3.870649 2.471842 5.049905 3.836282 5.366433 5.860187 6.280239 6.199455 3.829883 2.619715 3.189663 1.782912 0.000000 2.811593 4.611489 4.394201 2.800692 3.211614 2.199785 4.054929 4.476214 3.533127 1.105265 3.859734 5.675759 8.395134 6.394887 6.530936 7.722582 7.832423 9.841790 10.530995 10.725679 11.918802 12.090699 12.646322 3.849730 2.628309 2.525513 4.794935 3.732970 4.782331 4.474990 5.074179 5.227545 4.378580 3.827970 3.876363 1.790450 1.787683 0.000000 2.278252 3.219962 1.022395 3.789066 4.465740 4.471972 5.984745 4.445419 5.907774 4.811627 2.038835 2.096898 4.812385 2.573324 3.392766 3.975629 4.539528 6.277832 7.251173 6.963312 8.610549 8.369200 9.112754 4.235745 4.343089 4.081570 6.388969 6.401837 6.595471 3.566785 5.252620 4.951005 6.046829 6.480295 6.567716 5.537017 5.496629 4.072782 0.000000 4.604089 4.930705 2.643845 6.108500 6.771298 6.686896 8.304246 6.566655 8.099172 6.937043 4.030110 2.185437 3.453969 1.097574 3.445793 2.169363 3.902628 4.707146 5.896165 5.085726 7.115383 6.458554 7.364202 6.454968 6.585735 6.122514 8.694656 8.731048 8.859446 5.561997 7.273041 7.015775 8.181880 8.558120 8.838226 7.721101 7.465467 6.100210 2.338969 0.000000 4.168503 2.239040 2.746722 4.991409 6.265012 5.437096 7.417912 6.221449 6.202169 6.546759 2.764941 2.176573 3.466517 3.438329 1.091753 3.917420 2.180422 4.719618 5.094794 5.909834 6.467141 7.128171 7.374871 4.607424 6.730309 4.641264 7.258251 7.861977 8.276053 5.649860 7.278041 6.040330 5.733891 6.625659 7.130261 7.434659 6.976245 6.353878 3.755841 4.348030 0.000000 6.795018 6.451826 4.589459 8.244766 9.058840 8.752877 10.565229 8.771552 10.043099 9.143538 5.900841 3.438264 2.183745 2.160032 3.920821 1.095580 3.428290 2.758852 4.070453 2.774250 5.043761 4.068332 5.051092 8.403141 8.982684 8.021421 10.830279 11.014054 11.168240 7.760695 9.518312 9.052285 9.976428 10.413719 10.890148 10.014861 9.554259 8.375637 4.651838 2.478121 5.012548 0.000000 6.511141 4.728240 4.648458 7.460529 8.688695 7.853535 9.887076 8.510110 8.602220 8.867217 5.122955 3.426725 2.179655 3.900553 2.155672 3.426373 1.095857 2.755156 2.769705 4.066796 4.063707 5.039709 5.046685 7.086367 9.092813 6.973679 9.717101 10.346408 10.712165 7.815531 9.514754 8.310609 8.104203 8.914033 9.569792 9.809992 9.197707 8.576883 5.501386 4.998120 2.489326 4.343449 0.000000 8.369230 6.734350 6.369753 9.393016 10.670148 9.580771 11.904161 10.595403 10.350682 10.434058 7.026047 5.039415 2.749190 5.028098 4.055313 4.061134 2.767919 2.182153 1.095903 3.435391 2.170477 3.914143 3.438703 9.128741 10.957694 8.596752 11.798197 12.268394 12.760071 9.851973 11.592497 10.486737 9.930970 10.494662 11.380936 11.453646 10.602999 10.076936 7.085205 6.033350 4.555411 4.567681 2.278054 0.000000 8.557767 7.848618 6.337203 9.939524 10.748644 10.576575 12.220425 10.256019 11.756845 11.147808 7.524989 5.048699 2.751578 4.057856 5.044870 2.769139 4.062935 2.182677 3.435730 1.096036 3.914135 2.170185 3.438474 9.910056 10.810359 9.836589 12.355982 12.777505 12.796887 9.242842 10.987968 10.363270 11.529661 12.175045 12.613285 12.007792 11.599092 10.450124 6.556558 4.550258 6.048600 2.284002 4.564780 4.347351 0.000000 10.814044 9.191303 8.748238 11.866450 13.113814 12.071937 14.362462 12.956264 12.822963 12.904309 9.476942 7.367781 4.707601 7.114341 6.459125 5.900793 5.091327 3.455375 2.173236 3.914450 1.095929 3.436501 2.179923 11.580738 13.393266 11.081959 14.238257 14.751042 15.196879 12.171087 13.923456 12.821497 12.375105 12.940116 13.857528 13.929916 13.047129 12.516581 9.396865 8.029111 6.980308 6.048193 4.555952 2.491912 5.010055 0.000000 10.961536 10.042552 8.724106 12.306542 13.182042 12.874508 14.631287 12.689522 13.982980 13.480925 9.855187 7.373934 4.708828 6.459444 7.127021 5.091344 5.902232 3.455607 3.914590 2.173498 3.436494 1.095990 2.179824 12.213263 13.273409 12.065527 14.712540 15.179538 15.234522 11.692105 13.434021 12.734090 13.695212 14.333935 14.887622 14.383285 13.858646 12.809884 9.001527 6.974176 8.042583 4.560930 6.044191 5.010126 2.491605 4.346028 0.000000 11.936461 10.614489 9.730000 13.151776 14.231473 13.536565 15.592976 13.887392 14.463555 14.264565 10.682785 8.311682 5.445176 7.687288 7.693580 6.303152 6.304108 3.955132 3.444577 3.444519 2.183443 2.183327 1.095621 12.945428 14.423093 12.614176 15.558004 16.069322 16.318729 12.981574 14.749970 13.824407 14.077763 14.685329 15.450470 15.246848 14.510297 13.726927 10.202601 8.417510 8.427695 6.058593 6.054082 4.343305 4.342919 2.516270 2.515976 0.000000 0.8551802 0.0740481 0.0718118 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= 260 261 261 262 262 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 13532 LenP2D= 41536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.42D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 262 262 262 262 262 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -980.527174983495 -980.576939468510 -0.049764485015 -980.885171170404 -0.308231701893 -979.649394810113 1.235776360291 -980.909357413972 -1.259962603860 -981.041405044680 -0.132047630707 -981.042625320449 -0.001220275769 -981.042805750187 -0.000180429738 -981.042910223054 -0.000104472867 -981.042914123896 -0.000003900841 -981.042942137352 -0.000028013456 -981.042942437762 -0.000000300410 -981.042942596830 -0.000000159068 -981.042942816097 -0.000000219267 -981.042942846652 -0.000000030555 -981.042942847686 -0.000000001034 -981.042942847726 -0.000000000040 -981.042942847722 0.000000000004 -981.042942848 18 9.769455573890e+02 -5.863971087292e+03 2.115672245674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.67931352e-01 -1.20873702e-01 -7.76523927e-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 48 8 8 7 6 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 1 1 0.003339131 -0.004065134 -0.010588429 -0.010500335 0.012450492 0.062994276 -0.007550889 0.002075748 0.010669692 -0.002426357 0.000869364 -0.008730400 0.002709172 0.001334654 -0.001884395 -0.001185474 0.007274358 0.005059525 0.007789188 0.000272256 -0.002009838 -0.003790191 -0.003216558 -0.001148305 0.005188372 0.005477972 0.001247890 -0.002458748 -0.001813924 -0.005030243 -0.005402708 -0.014136498 -0.063305473 0.019259865 -0.000236039 -0.009278973 -0.009845745 -0.000397762 0.002755474 0.001857567 -0.000141666 0.000314374 0.008074241 0.003834384 0.012691318 -0.002667410 -0.004460954 -0.006215277 -0.002524293 0.003320837 0.002899301 0.009521284 0.000614155 -0.002034228 0.001394383 0.004443568 0.004267262 0.000284988 -0.004138565 -0.004488028 -0.005004648 0.008205979 0.004672289 -0.005143404 -0.008884320 -0.002849256 -0.010422818 -0.000694888 0.001839446 0.001606069 -0.001689812 -0.004345237 -0.001711482 0.002972893 0.006173175 0.006664725 -0.006025059 0.003776918 -0.002666168 0.001672736 0.006243884 0.002777276 -0.003628219 -0.000346494 0.002803886 -0.005894779 -0.000593623 -0.003755908 -0.001439022 -0.002873215 0.004692040 -0.005342710 -0.000192019 -0.000883447 0.002790120 0.005619651 -0.003378943 0.001428395 0.005730654 0.001894858 0.005307393 -0.003492882 0.001241774 0.003405974 0.000422935 0.005772778 -0.003225917 0.001726053 0.001424667 0.005906326 -0.002331861 -0.003047442 -0.002608306 -0.003330535 0.002001301 0.001076242 0.004241430 0.003681992 -0.000556407 -0.005653210 -0.001033879 -0.001193759 -0.003703872 -0.002646306 -0.000263753 -0.002157414 -0.001429131 -0.000126878 0.002497739 0.002886573 0.003784761 0.000372014 0.003141012 -0.003565796 -0.001486837 -0.002602995 0.003880244 0.001748572 -0.002554630 -0.004283513 -0.000846540 -0.005373793 -0.000368614 0.000952712 0.063305473 0.008899579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -981.059527417124 -981.059551729758 -0.000024312635 -981.059551740749 -0.000000010991 -981.059551824425 -0.000000083676 -981.059551842718 -0.000000018293 -981.059551848716 -0.000000005998 -981.059551848873 -0.000000000157 -981.059551848920 -0.000000000047 -981.059551849 8 9.759589527800e+02 -5.813951708016e+03 2.091182625413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 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 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 -18.796702 -18.751242 -14.048241 -10.050028 -9.958982 -9.954080 -9.915996 -9.913816 -9.912400 -9.909177 -9.908115 -9.905869 -9.905592 -9.905379 -9.905135 -9.904324 -9.903422 -9.902960 -9.901399 -9.887171 -9.882357 -9.882265 -9.879975 -1.007443 -0.926925 -0.873919 -0.786682 -0.767090 -0.744803 -0.705029 -0.704610 -0.681439 -0.671458 -0.660898 -0.626044 -0.615447 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2.248949 2.980579 2.306785 2.653149 3.341722 2.370674 2.226207 1.908499 2.370639 2.039879 2.471765 2.559925 2.529170 2.303557 2.370649 2.532504 2.569429 2.747085 2.906437 2.993156 2.837083 2.745268 2.701001 2.865212 2.823991 2.932972 2.924503 2.806488 3.136137 2.971685 2.904126 2.998992 2.921783 2.788480 2.769411 3.120641 2.780751 3.061809 2.794654 2.896888 2.828773 2.735427 2.699674 2.636233 2.644984 2.739621 2.617854 2.697496 2.564324 2.647055 2.682676 2.623453 3.011903 2.850183 2.710750 2.696735 2.804318 2.675894 2.892936 2.929121 2.957783 2.972070 3.007128 3.129608 2.902542 3.577323 5.031672 5.282542 57.410576 57.394272 57.406012 57.418093 57.412058 57.406652 57.407573 57.407666 57.400318 57.393383 57.398713 57.398218 57.397587 57.373910 57.396803 57.386177 57.396709 57.398765 57.384357 57.378013 80.072517 105.847483 105.841497 9.759589527800D+02 PT7869.600S 2018-03-17T00:05:46.000+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 48 O O N C 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 H H -0.332604 -0.245075 -0.491043 0.000419 -0.064032 -0.057394 -0.731055 -0.747195 -0.728430 -0.743632 0.253292 0.486777 0.344512 -0.466662 -0.350828 -0.392973 -0.418442 0.318475 -0.414400 -0.416699 -0.227965 -0.226895 -0.245750 0.247355 0.230558 0.212051 0.219170 0.213402 0.221013 0.233977 0.218422 0.227635 0.224652 0.218461 0.215588 0.215890 0.217796 0.234635 0.324733 0.229935 0.299938 0.249951 0.251083 0.251643 0.250202 0.229013 0.228605 0.231888 0.00000 -9.95408 -9.91600 -9.91382 -9.91240 -9.90918 -9.90812 -9.90587 -9.90559 -9.90538 -9.90514 -9.90432 -9.90342 -9.90296 -9.90140 -9.88717 -9.88236 -9.88226 -9.87998 -1.00744 -0.92693 -0.87392 -0.78668 -0.76709 -0.74480 -0.70503 -0.70461 -0.68144 -0.67146 -0.66090 -0.62604 -0.61545 -0.61185 -0.58222 -0.56915 -0.54388 -0.53369 -0.53031 -0.51556 -0.49974 -0.48643 -0.47595 -0.46362 -0.42945 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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 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 48 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 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 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 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|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|48 H 1S|2S 1.13237 0.85933 0.94280 0.91761 0.96751 1.24617 1.20678 0.19106 0.45642 0.42265 1.13251 0.85919 0.97240 0.85658 1.29004 1.05837 1.03763 0.43287 0.35148 0.27923 1.15908 0.83118 0.82029 0.73796 0.96668 1.12214 1.04813 0.12683 0.38128 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0.25967 0.51596 0.25532 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 48 O O N C 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 H H -0.342703 -0.270290 -0.462504 0.037056 -0.093457 -0.053669 -0.715613 -0.717984 -0.728521 -0.724518 0.237391 0.481582 0.371718 -0.474371 -0.372831 -0.380109 -0.392880 0.335861 -0.394822 -0.396444 -0.236376 -0.235447 -0.243801 0.229453 0.222648 0.225070 0.213378 0.216489 0.215555 0.238611 0.210654 0.206997 0.226409 0.214677 0.225829 0.209959 0.213450 0.228736 0.327426 0.222239 0.298658 0.238370 0.237988 0.237901 0.234852 0.224652 0.224015 0.228716 0.00000 5.41191094e-01 -3.70720594e-01 -7.36575396e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3756 -0.9423 -1.8722 2.5070 -117.5689 -134.2378 -138.3922 0.1082 -2.8415 6.1746 12.4974 -4.1715 -8.3259 0.1082 -2.8415 6.1746 -94.5839 -27.1689 12.9088 -37.1611 -13.7935 19.2791 -15.7087 -16.2788 -1.1648 -30.2887 -16768.1685 -1312.5309 -726.7577 -457.3683 48.0480 -471.8907 -40.1957 167.1289 -29.0273 -3113.0616 -3291.8950 -333.9360 121.5924 31.2666 -180.1356 0 -981.0595518 9.372E-9 1.468E-5 9.2914786,-3.1013982,-6.1900804,0.0804165,-2.1125697,4.5906895 C01 [X(C20H25N1O2)] 0.5411911 -0.3707206 -0.7365754 @ -0.000012804 -0.000013959 -0.000009909 -0.000003391 -0.000032845 -0.000025698 -0.000034796 -0.000036727 -0.000013249 -0.000026580 0.000020675 0.000012350 0.000001937 -0.000043341 0.000001777 0.000014729 0.000038679 -0.000012540 -0.000019887 0.000016817 0.000017191 -0.000012637 0.000039445 -0.000003140 0.000005142 -0.000005091 0.000005173 -0.000001857 -0.000007143 -0.000016524 0.000059720 0.000067763 0.000036204 0.000019760 -0.000006770 0.000006825 -0.000026766 -0.000013343 -0.000003642 0.000012214 0.000008260 0.000008741 0.000001507 0.000007076 -0.000006502 -0.000015388 0.000017187 0.000018768 -0.000008492 -0.000012165 -0.000009576 0.000021870 0.000004099 -0.000006630 0.000007450 -0.000016715 -0.000015129 0.000008892 0.000021276 0.000015295 0.000002793 -0.000002806 -0.000005297 0.000002207 0.000003496 0.000003719 -0.000012869 -0.000002013 -0.000000359 0.000003019 -0.000013280 0.000005982 -0.000002420 -0.000002064 0.000007476 0.000015736 -0.000014586 0.000013968 0.000003888 -0.000005023 -0.000003871 0.000007337 -0.000014364 0.000000587 0.000009529 -0.000005074 0.000003297 -0.000003160 -0.000004388 0.000005246 0.000007350 -0.000005422 -0.000002501 0.000007754 0.000002389 0.000002511 -0.000008279 0.000004550 -0.000006395 -0.000003788 0.000001553 -0.000014557 -0.000006379 0.000010312 0.000001917 -0.000002716 -0.000001455 0.000009323 -0.000001008 -0.000002510 -0.000008560 0.000000114 -0.000002048 -0.000007503 -0.000005640 0.000001041 -0.000001792 -0.000007532 -0.000008033 -0.000000634 -0.000013270 -0.000002074 0.000006283 0.000004055 -0.000011420 -0.000007593 -0.000002678 0.000014085 0.000000049 0.000002611 0.000008045 0.000004364 -0.000000858 -0.000005257 -0.000000648 0.000005645 0.000005837 -0.000002790 0.000004621 -0.000004655 0.000000284 0.000003315 0.000001988 -0.000002291 286.2194999999998 AuxInfo=1/0/N:7,8,9,10,23,21,22,19,20,16,17,14,15,5,6,18,13,12,4,11,3,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,22.1/rA:48OO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s1s2s3;s3;;s12;s12;s13s14;s13s15;s13;s18;s18;s19;s20;s21s22;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000270461 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:7,8,9,10,23,21,22,19,20,16,17,14,15,5,6,18,13,12,4,11,3,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,22.1/rA:48OO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s1s2s3;s3;;s12;s12;s13s14;s13s15;s13;s18;s18;s19;s20;s21s22;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4203.inp" -scrdir="/scratch/" chk=000270461-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 000270461 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 16 16 14 12 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 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 0 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 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 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| 0.000233 0.000057 0.072515 0.024965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.589954e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1765.7505721312 280 652 280 84 84 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 48 48 48 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 0 286.2194999999998 AuxInfo=1/0/N:7,8,9,10,23,21,22,19,20,16,17,14,15,5,6,18,13,12,4,11,3,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,22.1/rA:48OO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s1s2s3;s3;;s12;s12;s13s14;s13s15;s13;s18;s18;s19;s20;s21s22;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361611 0.000000 2.254601 2.372687 0.000000 1.511644 2.810732 3.659329 0.000000 2.416543 4.164123 4.602863 1.548530 0.000000 2.465524 3.359745 4.316322 1.558645 2.683499 0.000000 3.833746 5.217986 6.049830 2.573551 1.548650 3.211747 0.000000 2.853970 4.369431 4.591889 2.543111 1.548979 4.004674 2.531421 0.000000 3.825811 4.126789 5.616550 2.588673 3.487579 1.549451 3.348358 4.793926 0.000000 3.143748 4.623118 4.950263 2.593793 3.099205 1.545776 3.575322 4.555790 2.570924 0.000000 1.404455 1.257754 1.388148 2.476068 3.650787 3.194089 4.961569 3.831416 4.357669 4.138539 0.000000 3.642051 3.027524 1.419894 4.968247 5.977840 5.533337 7.397057 5.853952 6.727816 6.223095 2.523299 0.000000 6.498019 5.411058 4.285070 7.760957 8.812469 8.226025 10.203400 8.564916 9.286055 8.941308 5.285125 2.866515 0.000000 4.641881 4.424886 2.430238 6.085178 6.931050 6.643185 8.423459 6.725381 7.945320 7.107517 3.759992 1.420666 2.465567 0.000000 4.407150 2.955109 2.498311 5.484026 6.661458 5.965702 7.947469 6.544631 6.916305 6.894113 3.052842 1.419955 2.478093 2.449303 0.000000 5.976523 5.421930 3.727786 7.377246 8.280453 7.890545 9.753758 8.022930 9.119538 8.408425 4.967722 2.453898 1.422417 1.405734 2.825704 0.000000 5.794346 4.312652 3.765918 6.891614 8.056298 7.331892 9.348062 7.871487 8.244489 8.228373 4.456281 2.442814 1.421791 2.805123 1.407821 2.428298 0.000000 7.985356 6.797700 5.774992 9.229921 10.292669 9.664505 11.673220 10.008315 10.676670 10.385487 6.754718 4.356556 1.490045 3.832882 3.842745 2.538901 2.540125 0.000000 8.751564 7.284209 6.630953 9.879766 11.066737 10.177302 12.370047 10.880786 11.047650 10.975592 7.443252 5.231957 2.535664 4.954945 4.425090 3.774366 3.040721 1.423187 0.000000 8.853925 7.890548 6.612843 10.177712 11.112584 10.714696 12.546241 10.704060 11.811003 11.356777 7.714243 5.236606 2.536675 4.421769 4.967948 3.040116 3.775704 1.423198 2.439004 0.000000 10.156392 8.674314 8.020575 11.287270 12.466428 11.580437 13.770323 12.244844 12.429389 12.371815 8.849706 6.612957 3.833822 6.235382 5.823088 4.960581 4.427255 2.467622 1.411002 2.818563 0.000000 10.244967 9.190375 8.005658 11.549498 12.507602 12.055767 13.929469 12.088750 13.113211 12.711027 9.079303 6.616720 3.834576 5.819985 6.246425 4.426660 4.961911 2.467717 2.818647 1.411072 2.440962 0.000000 10.841665 9.545936 8.634402 12.063206 13.139407 12.458722 14.505249 12.808212 13.404810 13.185464 9.592442 7.216062 4.349556 6.607647 6.614551 5.232266 5.233297 2.859511 2.450798 2.450764 1.414414 1.414368 0.000000 2.116750 2.395061 3.868766 1.108681 2.192712 2.181707 2.891263 2.747309 2.679316 3.525070 2.532316 5.013081 7.660228 6.263219 5.268434 7.458708 6.650132 9.087966 9.656525 10.085276 11.047313 11.424940 11.870448 0.000000 2.597411 4.735422 4.702487 2.160491 1.108499 2.928878 2.171081 2.168644 3.966123 2.778903 3.986519 6.119488 8.981338 6.905570 6.986690 8.297938 8.363277 10.470074 11.309200 11.229518 12.707739 12.636947 13.327935 3.084803 0.000000 2.462789 2.788949 3.774634 2.124741 3.522969 1.109128 4.246584 4.644065 2.135954 2.157497 2.730225 4.831854 7.388296 5.969239 5.160470 7.135204 6.476696 8.792102 9.231456 9.898692 10.624897 11.209773 11.546427 2.529784 3.745046 0.000000 4.178370 5.070261 6.286442 2.800155 2.205588 3.466481 1.106666 2.863828 3.238569 4.200150 5.072907 7.544757 10.256297 8.683240 7.909232 9.950815 9.287725 11.694180 12.310289 12.620467 13.695947 13.976396 14.482767 2.680028 3.100871 4.409180 0.000000 4.235369 5.634587 6.485516 2.920063 2.220216 2.994374 1.102919 3.507528 2.935274 3.060143 5.389324 7.846887 10.667943 8.869724 8.401363 10.210068 9.808287 12.142233 12.787005 13.065612 14.195385 14.447343 14.979999 3.390144 2.492859 4.100072 1.789080 0.000000 4.598316 6.128190 6.764120 3.519816 2.183171 4.257397 1.105449 2.684536 4.427547 4.423742 5.782635 8.121996 10.929808 9.061904 8.750056 10.407393 10.138364 12.399654 13.168943 13.194100 14.561891 14.585269 15.231252 3.842180 2.553371 5.292000 1.784556 1.781359 0.000000 2.472409 4.054918 3.797811 2.783305 2.205100 4.268651 3.504848 1.102690 5.302274 4.783456 3.312759 5.010677 7.678172 5.765162 5.820511 7.057535 7.100140 9.112804 10.060802 9.737846 11.410201 11.126997 11.904223 3.052566 2.525793 4.693372 3.870950 4.378826 3.716223 0.000000 3.833254 5.471198 5.527356 3.507750 2.194296 4.854521 2.762036 1.105594 5.579396 5.181339 4.881735 6.783759 9.464038 7.538673 7.548325 8.840778 8.847501 10.894926 11.828152 11.507298 13.177682 12.891052 13.676385 3.781822 2.508658 5.593896 3.224578 3.737372 2.450581 1.790286 0.000000 3.312332 4.222725 4.886162 2.824605 2.200264 4.311665 2.792221 1.107399 4.840164 5.155575 3.984936 6.023165 8.607179 7.017871 6.494364 8.230945 7.791407 10.010871 10.807872 10.751443 12.153567 12.104486 12.759422 2.572917 3.097962 4.891849 2.678171 3.848537 3.011635 1.789135 1.787323 0.000000 3.995401 3.721142 5.592031 2.785692 3.822068 2.202034 3.701278 4.872249 1.105850 3.532061 4.247272 6.582174 9.009579 7.896187 6.569766 8.991665 7.860824 10.358833 10.659481 11.530348 12.021502 12.801049 13.033661 2.416752 4.526270 2.495013 3.277339 3.551091 4.779364 5.371165 5.738938 4.675804 0.000000 4.583110 4.734440 6.175425 3.532108 4.483344 2.186420 4.336276 5.844239 1.105771 2.822618 5.003086 7.197519 9.630662 8.384398 7.330235 9.503889 8.594545 10.977054 11.252163 12.162797 12.611005 13.430345 13.644200 3.681646 4.813655 2.436640 4.276852 3.750506 5.381217 6.294511 6.621269 5.933413 1.784824 0.000000 4.371403 4.971945 6.375749 2.961751 3.367994 2.221767 2.759865 4.714164 1.102943 2.855105 5.115322 7.572456 10.213971 8.760794 7.835081 9.986947 9.191276 11.628111 12.051015 12.721881 13.439742 14.045114 14.384443 3.101903 3.843744 3.085674 2.654990 2.156196 3.746533 5.411093 5.324522 4.772009 1.788886 1.781075 0.000000 3.740075 5.396729 5.754045 2.945844 2.916749 2.209375 3.020437 4.433610 2.850060 1.105562 4.905717 7.093318 9.875954 7.959045 7.803092 9.299135 9.165593 11.338671 11.973838 12.270036 13.376287 13.641942 14.161605 3.869641 2.499809 3.096368 3.793300 2.312434 3.718970 4.852946 4.858502 5.081227 3.865605 3.205372 2.690923 0.000000 4.032311 5.197758 5.583398 3.541342 4.180237 2.189689 4.507453 5.647254 2.819097 1.105544 4.826837 6.740132 9.315597 7.600779 7.330858 8.832889 8.601733 10.712473 11.204558 11.737106 12.577890 13.054231 13.449140 4.353896 3.870650 2.471842 5.049906 3.836283 5.366434 5.860188 6.280239 6.199455 3.829883 2.619715 3.189663 1.782912 0.000000 2.811593 4.611488 4.394201 2.800691 3.211614 2.199785 4.054929 4.476214 3.533127 1.105265 3.859733 5.675759 8.395133 6.394886 6.530936 7.722581 7.832423 9.841790 10.530994 10.725678 11.918801 12.090699 12.646322 3.849730 2.628310 2.525512 4.794935 3.732970 4.782331 4.474990 5.074179 5.227544 4.378579 3.827969 3.876363 1.790450 1.787683 0.000000 2.278252 3.219962 1.022395 3.789066 4.465740 4.471972 5.984745 4.445418 5.907774 4.811627 2.038835 2.096899 4.812385 2.573324 3.392767 3.975629 4.539528 6.277833 7.251174 6.963312 8.610549 8.369201 9.112755 4.235745 4.343089 4.081570 6.388968 6.401837 6.595471 3.566785 5.252620 4.951004 6.046829 6.480295 6.567716 5.537016 5.496629 4.072781 0.000000 4.604088 4.930706 2.643844 6.108500 6.771299 6.686895 8.304246 6.566654 8.099172 6.937042 4.030109 2.185438 3.453969 1.097574 3.445794 2.169363 3.902628 4.707146 5.896165 5.085725 7.115383 6.458554 7.364202 6.454968 6.585734 6.122513 8.694655 8.731048 8.859446 5.561997 7.273041 7.015775 8.181880 8.558120 8.838226 7.721100 7.465467 6.100209 2.338969 0.000000 4.168503 2.239040 2.746723 4.991409 6.265012 5.437096 7.417912 6.221448 6.202170 6.546759 2.764941 2.176573 3.466517 3.438329 1.091752 3.917419 2.180421 4.719617 5.094794 5.909833 6.467140 7.128171 7.374871 4.607424 6.730309 4.641264 7.258250 7.861977 8.276053 5.649860 7.278041 6.040330 5.733891 6.625661 7.130262 7.434660 6.976246 6.353878 3.755841 4.348030 0.000000 6.795017 6.451827 4.589459 8.244766 9.058840 8.752876 10.565229 8.771552 10.043098 9.143537 5.900840 3.438264 2.183744 2.160032 3.920821 1.095580 3.428290 2.758853 4.070453 2.774250 5.043761 4.068333 5.051092 8.403141 8.982684 8.021420 10.830279 11.014054 11.168240 7.760696 9.518312 9.052285 9.976427 10.413719 10.890148 10.014860 9.554258 8.375637 4.651838 2.478121 5.012547 0.000000 6.511140 4.728240 4.648457 7.460529 8.688694 7.853534 9.887076 8.510109 8.602219 8.867216 5.122954 3.426724 2.179655 3.900553 2.155671 3.426372 1.095857 2.755156 2.769705 4.066796 4.063707 5.039710 5.046685 7.086366 9.092813 6.973678 9.717101 10.346407 10.712165 7.815531 9.514753 8.310609 8.104202 8.914033 9.569792 9.809991 9.197706 8.576882 5.501385 4.998120 2.489326 4.343449 0.000000 8.369229 6.734350 6.369753 9.393016 10.670148 9.580770 11.904161 10.595402 10.350682 10.434058 7.026047 5.039414 2.749190 5.028098 4.055313 4.061133 2.767919 2.182152 1.095903 3.435391 2.170477 3.914143 3.438703 9.128741 10.957694 8.596752 11.798196 12.268393 12.760071 9.851973 11.592496 10.486737 9.930969 10.494662 11.380936 11.453645 10.602998 10.076936 7.085205 6.033350 4.555410 4.567680 2.278054 0.000000 8.557768 7.848619 6.337203 9.939525 10.748645 10.576575 12.220426 10.256019 11.756846 11.147808 7.524989 5.048699 2.751579 4.057856 5.044871 2.769139 4.062936 2.182678 3.435730 1.096036 3.914135 2.170185 3.438474 9.910056 10.810360 9.836589 12.355982 12.777505 12.796887 9.242843 10.987968 10.363270 11.529662 12.175046 12.613286 12.007793 11.599093 10.450124 6.556558 4.550258 6.048601 2.284003 4.564781 4.347351 0.000000 10.814044 9.191303 8.748238 11.866451 13.113814 12.071937 14.362462 12.956264 12.822963 12.904310 9.476942 7.367781 4.707602 7.114342 6.459126 5.900793 5.091328 3.455375 2.173237 3.914451 1.095929 3.436502 2.179923 11.580738 13.393267 11.081959 14.238257 14.751042 15.196879 12.171088 13.923457 12.821498 12.375105 12.940116 13.857529 13.929916 13.047129 12.516581 9.396866 8.029111 6.980308 6.048193 4.555953 2.491912 5.010056 0.000000 10.961536 10.042552 8.724106 12.306542 13.182042 12.874508 14.631288 12.689522 13.982980 13.480925 9.855187 7.373934 4.708829 6.459445 7.127021 5.091345 5.902232 3.455607 3.914590 2.173499 3.436494 1.095990 2.179824 12.213263 13.273410 12.065527 14.712540 15.179538 15.234523 11.692106 13.434021 12.734090 13.695212 14.333936 14.887623 14.383285 13.858646 12.809884 9.001528 6.974177 8.042583 4.560931 6.044191 5.010126 2.491605 4.346028 0.000000 11.936461 10.614489 9.730000 13.151777 14.231474 13.536565 15.592977 13.887392 14.463555 14.264566 10.682785 8.311682 5.445177 7.687289 7.693581 6.303152 6.304109 3.955132 3.444577 3.444520 2.183443 2.183327 1.095621 12.945428 14.423094 12.614176 15.558004 16.069322 16.318730 12.981575 14.749970 13.824407 14.077762 14.685329 15.450471 15.246848 14.510297 13.726927 10.202601 8.417511 8.427695 6.058593 6.054082 4.343305 4.342919 2.516270 2.515976 0.000000 C20H25NO2 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 0 286.2194999999998 AuxInfo=1/0/N:7,8,9,10,23,21,22,19,20,16,17,14,15,5,6,18,13,12,4,11,3,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,22.1/rA:48OO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s1s2s3;s3;;s12;s12;s13s14;s13s15;s13;s18;s18;s19;s20;s21s22;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8551802 0.0740481 0.0718118 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= 17766 NPrTT= 89811 LenC2= 13532 LenP2D= 41536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.42D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 260 260 261 262 262 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -980.558541151281 -980.547140565184 0.011400586096 -980.857524522463 -0.310383957279 -979.885510052714 0.972014469749 -980.976197240177 -1.090687187463 -981.056317446444 -0.080120206267 -981.059041108489 -0.002723662045 -981.059210382618 -0.000169274129 -981.059317012220 -0.000106629601 -981.059321590719 -0.000004578500 -981.059489095310 -0.000167504591 -981.059489144774 -0.000000049464 -981.059489502084 -0.000000357310 -981.059489689983 -0.000000187899 -981.059489733616 -0.000000043633 -981.059489735236 -0.000000001620 -981.059489735310 -0.000000000074 -981.059489735332 -0.000000000021 -981.059489735 18 9.759593441999e+02 -5.813952369030e+03 2.091182962963e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 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= 39340 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945558. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 7.76D+02 2.22D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.27D+02 2.14D+00. 144 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 5.11D-01 5.95D-02. 144 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 2.91D-04 1.30D-03. 82 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 8.22D-08 2.83D-05. 6 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 9.87D-12 2.48D-07. 2 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 2.37D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 666 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.182 3.008 200.162 -2.057 -24.904 152.810 620.027 7.438 388.657 -5.912 -94.729 276.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4352.100S 2018-03-17T00:24:04.000+01:00 -18.79669 -18.75124 -14.04825 -10.05002 -9.95898 -9.95408 -9.91600 -9.91380 -9.91239 -9.90916 -9.90811 -9.90587 -9.90558 -9.90538 -9.90514 -9.90433 -9.90343 -9.90296 -9.90139 -9.88716 -9.88235 -9.88225 -9.87997 -1.00744 -0.92692 -0.87392 -0.78668 -0.76709 -0.74480 -0.70503 -0.70460 -0.68144 -0.67146 -0.66090 -0.62604 -0.61544 -0.61185 -0.58222 -0.56915 -0.54388 -0.53369 -0.53030 -0.51556 -0.49974 -0.48642 -0.47594 -0.46362 -0.42945 -0.42226 -0.41728 -0.41354 -0.40347 -0.39445 -0.39056 -0.38914 -0.38432 -0.37886 -0.37643 -0.37484 -0.36846 -0.35304 -0.34919 -0.34209 -0.33999 -0.33850 -0.33238 -0.32624 -0.32285 -0.31206 -0.31164 -0.30297 -0.30076 -0.29563 -0.29279 -0.29118 -0.27989 -0.27659 -0.27102 -0.24518 -0.23136 -0.22946 -0.22855 -0.22456 -0.18632 -0.06145 -0.04205 -0.03406 -0.02087 0.01326 0.04633 0.06037 0.07349 0.08952 0.09200 0.09746 0.09889 0.10073 0.10497 0.11788 0.12070 0.12688 0.13207 0.13227 0.13397 0.13794 0.14295 0.14315 0.14631 0.15551 0.15903 0.16142 0.16557 0.16588 0.17169 0.17613 0.17958 0.18428 0.18857 0.19447 0.20172 0.20792 0.20884 0.21090 0.21592 0.21818 0.22010 0.22461 0.23271 0.24207 0.24613 0.25630 0.26071 0.26458 0.26824 0.26866 0.27518 0.28084 0.28507 0.29596 0.29643 0.30156 0.30924 0.31550 0.31717 0.32508 0.32938 0.33033 0.33630 0.33691 0.34377 0.34508 0.35814 0.36079 0.36632 0.36876 0.37483 0.37857 0.38453 0.38529 0.38936 0.39414 0.39688 0.40174 0.40254 0.40473 0.42008 0.42779 0.43227 0.43348 0.43883 0.44418 0.45607 0.45943 0.46502 0.46984 0.47330 0.47922 0.48661 0.49367 0.49851 0.50642 0.51079 0.52588 0.53451 0.54164 0.55196 0.56728 0.58164 0.60015 0.60482 0.61985 0.62128 0.63122 0.64167 0.64457 0.64720 0.65991 0.67090 0.68805 0.70422 0.74603 0.75881 0.77479 0.79523 0.81068 0.82421 0.84103 0.86180 0.87504 0.88880 0.89062 0.91902 0.92548 0.93190 0.93358 0.94384 0.94649 0.97169 0.97271 0.98445 0.98867 1.00125 1.02420 1.03236 1.03471 1.05044 1.06023 1.07764 1.08538 1.10626 1.11559 1.11796 1.12807 1.13133 1.13271 1.15421 1.15974 1.17392 1.18997 1.19586 1.21141 1.21206 1.22856 1.25627 1.27547 1.30101 1.31575 1.32152 1.33334 1.35120 1.39830 1.43578 1.46703 1.48485 1.49143 1.71727 1.76664 22.27346 22.39081 22.43608 22.46967 22.54233 22.55689 22.56263 22.57723 22.60432 22.62397 22.63113 22.63283 22.65342 22.67763 22.68110 22.69409 22.71372 22.72477 22.77231 22.79439 31.49424 41.53697 41.55237 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 48 O O N C 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 H H -0.342882 -0.270349 -0.462527 0.036973 -0.093383 -0.053461 -0.715593 -0.718064 -0.728642 -0.724443 0.237732 0.481488 0.371745 -0.474278 -0.372937 -0.380061 -0.392874 0.335928 -0.394838 -0.396482 -0.236418 -0.235417 -0.243793 0.229451 0.222661 0.225002 0.213364 0.216500 0.215536 0.238586 0.210672 0.206997 0.226456 0.214688 0.225846 0.209940 0.213430 0.228700 0.327432 0.222194 0.298678 0.238370 0.237956 0.237878 0.234862 0.224660 0.224002 0.228716 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 O O N C C C C C C C C C C C C C C C C C C C C -0.342882 -0.270349 -0.135095 0.266424 0.129279 0.171541 -0.070194 -0.061809 -0.061652 -0.072373 0.237732 0.481488 0.371745 -0.252084 -0.074259 -0.141691 -0.154918 0.335928 -0.156960 -0.161620 -0.011759 -0.011416 -0.015077 0.00000 -5.30158329e-01 -5.57464612e-01 6.16968542e-01 4.10181564e+02 3.00813433e+00 2.00161821e+02 -2.05663559e+00 -2.49044467e+01 1.52809905e+02 -13.9719 -4.7427 -0.0007 -0.0004 0.0015 4.8403 17.4443 22.6757 39.1785 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9471 21.8849 39.0748 48.8492 60.2619 67.3441 80.3271 85.3243 102.5082 121.3823 139.2192 180.3876 198.1752 206.1794 212.3112 222.4647 236.7371 252.5318 269.7419 292.8253 299.7372 323.5402 338.7895 361.5821 380.9963 404.1172 405.3937 412.2388 425.3507 431.7166 500.5368 524.0557 550.5680 553.5839 612.4320 616.5106 634.8544 638.9983 693.4413 697.3276 700.9917 728.4033 732.6264 770.2877 799.9570 826.5830 830.0848 848.4123 856.3807 857.7253 890.1800 911.8587 916.6941 921.2023 928.5013 947.0059 954.3135 961.1771 971.9667 979.8085 982.0136 988.0685 990.2969 992.2998 992.6168 1018.1945 1041.1946 1067.4024 1084.2160 1128.1672 1130.3780 1136.8938 1159.4711 1168.6964 1172.8192 1181.6200 1190.0305 1202.2324 1209.8350 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