Gaussian 09 GINC-KIMIK2021 CBGUSER 000210524 EM64L-G09RevD.01 10-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 316.2288999999998 0 1 AuxInfo=1/0/N:25,22,23,9,10,18,19,24,7,8,20,11,12,21,16,17,14,13,15,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:45OO1NNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8s9;s3;s1s11;s1s5;s13;s2s4s14;s14;s4s5;s16;s16;s4;s6s17;s18;s19;s6s20;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11250.inp" -scrdir="/scratch/" chk=000210524.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 000210524 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 25 12 13 15 7 8 11 15 17 20 13 17 21 24 9 26 27 10 28 29 10 30 31 32 33 12 34 35 36 37 14 15 16 18 19 21 22 38 23 39 24 40 41 25 42 25 43 44 45 1.4864 1.3429 1.208 1.5024 1.5028 1.4983 1.5104 1.4109 1.4099 1.3921 1.3373 1.3102 1.3979 1.5448 1.1118 1.1035 1.5442 1.1092 1.1101 1.5395 1.1017 1.102 1.1034 1.1017 1.5283 1.1149 1.113 1.1012 1.1043 1.3994 1.4332 1.4739 1.4067 1.4064 1.473 1.3959 1.0905 1.3964 1.0897 1.3701 1.1017 1.1017 1.3987 1.089 1.398 1.0883 1.0959 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 8 15 15 17 13 21 3 3 3 9 9 26 3 3 3 10 10 28 7 7 7 10 10 30 8 8 8 9 9 32 3 3 3 12 12 34 1 1 1 11 11 36 1 1 5 13 13 15 2 2 4 14 14 18 4 4 5 16 16 22 16 16 23 4 4 24 6 6 17 18 18 25 19 19 25 6 6 20 22 22 23 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 8 11 11 17 20 20 17 24 9 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 5 14 14 15 16 16 4 14 14 18 19 19 5 21 21 22 38 38 23 39 39 24 40 40 17 41 41 25 42 42 25 43 43 20 44 44 23 45 45 119.2392 104.9703 111.6376 111.9742 121.1208 119.8187 119.0591 118.4698 118.3859 108.241 106.1603 112.4323 110.6603 112.3222 106.8583 108.2564 112.0605 106.5251 111.8541 110.9733 107.0596 105.7594 111.0843 111.1779 111.4797 111.0269 106.4016 105.9578 110.8495 111.0373 111.2418 111.5823 106.2583 109.4295 113.3461 108.7406 109.659 108.7137 106.8278 101.8493 108.1786 107.8114 113.4353 114.041 110.8372 117.1724 118.2914 124.5349 119.9095 122.0333 118.0542 113.7422 132.3177 113.9374 120.4706 120.2835 119.2442 122.0105 116.7928 121.1966 120.1634 120.0344 119.7957 120.221 119.9281 119.8508 119.9463 115.8885 124.1652 123.1145 119.8468 117.0387 120.3856 119.6709 119.9434 120.3263 119.7333 119.9395 122.7005 114.9125 122.387 119.6574 120.1323 120.2097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 13 13 13 12 12 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 17 17 20 20 15 15 20 20 15 15 17 17 17 17 13 13 24 24 21 21 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 1 1 5 5 13 13 16 16 13 13 15 15 14 14 19 19 14 14 18 18 4 4 5 5 16 16 38 38 16 16 39 39 4 4 40 40 18 18 42 42 19 19 43 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 12 12 12 13 13 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 17 17 17 17 20 20 20 20 13 13 17 17 21 21 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 11 36 37 5 14 9 26 27 9 26 27 10 28 29 10 28 29 12 34 35 12 34 35 2 14 2 14 5 21 5 21 24 40 24 40 1 14 4 21 17 41 20 44 10 30 31 10 30 31 10 30 31 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 1 36 37 1 36 37 1 36 37 15 16 15 16 2 4 2 4 18 19 18 19 22 38 22 38 23 39 23 39 6 41 6 41 25 42 25 42 25 43 25 43 6 44 6 44 23 45 23 45 22 45 22 45 -178.4194 -58.6431 61.2742 6.965 -173.4339 25.8131 -93.0214 150.4732 -95.7051 145.4604 28.955 -25.3293 -149.1518 94.0779 95.9683 -27.8542 -144.6244 -166.8988 70.3634 -48.2829 75.7312 -47.0067 -165.653 178.2964 -1.182 -1.2709 179.2506 0.8785 -179.2822 -179.5509 0.2884 179.4932 -0.4923 -0.0831 179.9314 178.3561 -1.2175 0.3172 -179.5151 0.0745 -179.9153 0.1564 -179.9003 -16.4657 -137.5687 104.1421 99.4769 -21.6261 -139.9154 -141.1913 97.7057 -20.5836 15.2491 -105.5571 136.5734 139.1955 18.3894 -99.4802 -101.3159 137.878 20.0084 0.7203 121.272 -120.2522 121.5667 -117.8816 0.5942 -119.9859 0.5658 119.0416 -93.0789 150.9207 22.7589 31.8274 -84.173 147.6652 148.2885 32.2881 -95.8737 -178.7361 1.9017 0.8331 -178.529 -178.9954 0.3589 0.3919 179.7463 141.7269 -37.7975 -37.6466 142.829 -179.1199 1.8047 0.4093 -178.6661 179.0297 -0.8533 -0.5005 179.6165 -0.2954 179.6947 179.5453 -0.4646 -0.0268 -179.8964 179.0508 -0.8188 0.2095 179.8721 -179.9074 -0.2448 -0.153 179.9078 179.8311 -0.108 -0.2684 -179.9831 179.6009 -0.1138 0.1769 179.8914 -179.485 0.2295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 270 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 45 45 45 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= 93250 LenC2= 15472 LenP2D= 48205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 9.04D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00268 0.00362 0.00612 0.00692 0.00911 0.01180 0.01221 0.01585 0.01615 0.01696 0.01739 0.01854 0.01920 0.01975 0.02025 0.02051 0.02059 0.02077 0.02107 0.02110 0.02120 0.02125 0.02128 0.02161 0.02233 0.02242 0.02335 0.02977 0.03196 0.03801 0.04086 0.04351 0.04640 0.04817 0.04986 0.05420 0.05493 0.05701 0.05766 0.05862 0.06030 0.06404 0.06909 0.07007 0.08462 0.08572 0.09140 0.09317 0.09663 0.11084 0.11732 0.12593 0.13624 0.14873 0.15699 0.15974 0.16000 0.16000 0.16002 0.16012 0.16026 0.16094 0.18306 0.20739 0.21579 0.21996 0.22020 0.22054 0.22623 0.23474 0.23555 0.24219 0.24518 0.24867 0.25074 0.25186 0.25583 0.26503 0.26667 0.26879 0.27881 0.28333 0.29758 0.30347 0.30627 0.31284 0.31993 0.32205 0.32468 0.32663 0.32906 0.33217 0.33264 0.33395 0.33445 0.33464 0.33477 0.33496 0.33534 0.33705 0.34041 0.34089 0.34167 0.34697 0.34807 0.34893 0.34961 0.35068 0.35258 0.36353 0.39301 0.40332 0.41370 0.42138 0.42363 0.43748 0.44941 0.45186 0.45335 0.45957 0.46114 0.49197 0.49424 0.52175 0.55855 0.56836 0.61169 0.90341 RFO step: Lambda=-9.69110449D-08. 1 2 0.00052790 0.00000014 0.00000033 0.00000032 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 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 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 D120 D121 D122 D123 2.82866 2.60395 2.39422 2.82222 2.83105 2.80824 2.81163 2.66310 2.63258 2.58542 2.53729 2.53053 2.63652 2.96286 2.09211 2.08579 2.96582 2.07774 2.09100 2.95749 2.08690 2.08825 2.08791 2.08637 2.88981 2.11163 2.09219 2.08795 2.08407 2.69721 2.74187 2.81246 2.69340 2.69364 2.72908 2.66503 2.06418 2.66471 2.06485 2.61592 2.06399 2.06739 2.67141 2.07059 2.67262 2.07126 2.06337 2.07084 2.06328 1.79341 1.98078 1.99516 2.12644 2.06018 2.09657 2.06533 2.04007 1.86280 1.88487 1.93749 1.91288 1.98292 1.88086 1.85807 1.93390 1.88335 1.97781 1.91781 1.89084 1.81366 1.94713 1.93349 1.96017 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0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00007 0.00001 -0.00006 -0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00025 0.00019 0.00020 0.00016 0.00016 0.00007 0.00007 0.00005 0.00004 0.00004 0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00025 -0.00025 -0.00023 -0.00025 -0.00025 -0.00024 -0.00003 -0.00008 -0.00004 -0.00008 0.00013 0.00000 0.00014 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00006 -0.00006 -0.00006 0.00008 -0.00002 -0.00004 0.00000 0.00001 -0.00011 -0.00012 -0.00012 -0.00008 -0.00009 -0.00009 -0.00009 -0.00010 -0.00010 -0.00007 -0.00008 -0.00008 -0.00009 -0.00011 -0.00010 -0.00010 -0.00011 -0.00011 0.00010 0.00012 0.00012 0.00010 0.00012 0.00012 0.00010 0.00012 0.00012 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00003 0.00000 0.00010 0.00015 0.00011 0.00016 -0.00008 -0.00003 -0.00013 -0.00008 0.00004 0.00007 0.00008 0.00012 0.00004 0.00004 0.00001 0.00001 -0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00011 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 2.82868 2.60393 2.39421 2.82219 2.83101 2.80820 2.81164 2.66310 2.63257 2.58542 2.53729 2.53053 2.63652 2.96288 2.09211 2.08579 2.96582 2.07774 2.09101 2.95749 2.08690 2.08825 2.08791 2.08637 2.88982 2.11164 2.09219 2.08796 2.08405 2.69720 2.74189 2.81247 2.69341 2.69364 2.72908 2.66503 2.06419 2.66472 2.06485 2.61593 2.06399 2.06739 2.67142 2.07060 2.67263 2.07127 2.06337 2.07085 2.06329 1.79340 1.98075 1.99521 2.12645 2.06016 2.09658 2.06532 2.04007 1.86278 1.88491 1.93749 1.91287 1.98291 1.88087 1.85808 1.93390 1.88338 1.97778 1.91781 1.89086 1.81364 1.94713 1.93351 1.96019 1.93594 1.87450 1.82517 1.93316 1.93995 1.93899 1.95729 1.87058 1.97582 1.98912 1.87324 1.89718 1.85399 1.86623 1.87770 1.88413 1.90361 1.95054 1.93515 1.91122 2.03544 2.05726 2.19037 2.05840 2.15002 2.07467 2.03754 2.24833 1.99725 2.10303 2.12000 2.06003 2.12789 2.02988 2.12541 2.10936 2.08583 2.08795 2.11065 2.08660 2.08591 2.08776 2.00300 2.19243 2.16965 2.06967 2.04386 2.10324 2.08460 2.09532 2.10181 2.08607 2.09530 2.14242 2.03256 2.10820 2.08112 2.10134 2.10071 3.12065 -1.05488 1.02040 0.06508 -3.06092 0.67751 -1.37798 2.84689 -1.48613 2.74157 0.68325 -0.66009 -2.81780 1.39792 1.49393 -0.66378 -2.73124 -2.79983 1.30317 -0.75975 1.43397 -0.74622 -2.80914 3.12685 -0.02618 -0.01560 3.11455 -0.00048 -3.13923 -3.14120 0.00324 -3.13938 0.00155 0.00137 -3.14089 -3.12040 0.00426 0.01240 -3.13219 0.00153 -3.14006 0.00358 -3.14021 -0.42999 -2.54579 1.65002 1.60701 -0.50880 -2.59617 -2.57119 1.59619 -0.49119 0.39148 -1.69864 2.50703 2.52164 0.43151 -1.64600 -1.64366 2.54941 0.47189 0.02127 2.10747 -2.08277 2.12831 -2.06867 0.02427 -2.05708 0.02912 2.12206 -1.39043 2.82741 0.68978 0.83864 -1.22671 2.91884 2.84139 0.77604 -1.36159 3.09229 -0.03410 -0.03219 3.12461 -3.11475 0.03995 0.01231 -3.11617 2.50842 -0.65033 -0.61783 2.50660 -3.14060 0.01170 0.01758 -3.11331 -3.13056 0.00473 -0.00572 3.12957 -0.00487 3.13672 3.13956 -0.00203 -0.01620 3.13295 3.11468 -0.01936 -0.00767 3.12950 3.14022 -0.00579 -0.00507 3.13881 3.13727 -0.00203 0.00249 -3.13366 3.13648 0.00034 0.00935 -3.13769 -3.12780 0.00834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.001866 0.000528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.873800e-08 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 25 12 13 15 7 8 11 15 17 20 13 17 21 24 9 26 27 10 28 29 10 30 31 32 33 12 34 35 36 37 14 15 16 18 19 21 22 38 23 39 24 40 41 25 42 25 43 44 45 1.4969 1.378 1.267 1.4935 1.4981 1.4861 1.4878 1.4093 1.3931 1.3681 1.3427 1.3391 1.3952 1.5679 1.1071 1.1038 1.5694 1.0995 1.1065 1.565 1.1043 1.1051 1.1049 1.1041 1.5292 1.1174 1.1071 1.1049 1.1028 1.4273 1.4509 1.4883 1.4253 1.4254 1.4442 1.4103 1.0923 1.4101 1.0927 1.3843 1.0922 1.094 1.4136 1.0957 1.4143 1.0961 1.0919 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 7 7 8 15 15 17 13 21 3 3 3 9 9 26 3 3 3 10 10 28 7 7 7 10 10 30 8 8 8 9 9 32 3 3 3 12 12 34 1 1 1 11 11 36 1 1 5 13 13 15 2 2 4 14 14 18 4 4 5 16 16 22 16 16 23 4 4 24 6 6 17 18 18 25 19 19 25 6 6 20 22 22 23 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 8 11 11 17 20 20 17 24 9 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 5 14 14 15 16 16 4 14 14 18 19 19 5 21 21 22 38 38 23 39 39 24 40 40 17 41 41 25 42 42 25 43 43 20 44 44 23 45 45 118.2172 102.7546 113.4905 114.3145 121.8358 118.0394 120.1248 118.335 116.8873 106.7305 107.9952 111.0099 109.5998 113.6128 107.7656 106.4594 110.8046 107.9083 113.3201 109.8823 108.3374 103.9149 111.5624 110.781 112.3094 110.9215 107.4014 104.5747 110.7609 111.1517 111.0956 112.1448 107.1769 113.2021 113.9676 107.3322 108.7035 106.2255 106.9266 107.5845 107.9534 109.0694 111.7604 110.8734 109.5034 116.6219 117.8727 125.4987 117.9368 123.1871 118.8705 116.7417 128.8195 114.4349 120.4965 121.4659 118.0306 121.9192 116.3039 121.7767 120.8572 119.5093 119.6307 120.9318 119.5533 119.5139 119.6195 114.7634 125.6172 124.3114 118.5831 117.1055 120.5072 119.4383 120.053 120.4248 119.523 120.0517 122.7522 116.4566 120.7911 119.2394 120.3979 120.3619 -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 = 0.0001|-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 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 D120 D121 D122 13 13 13 12 12 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 17 17 20 20 15 15 20 20 15 15 17 17 17 17 13 13 24 24 21 21 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 1 1 5 5 13 13 16 16 13 13 15 15 14 14 19 19 14 14 18 18 4 4 5 5 16 16 38 38 16 16 39 39 4 4 40 40 18 18 42 42 19 19 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 12 12 12 13 13 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 17 17 17 17 20 20 20 20 13 13 17 17 21 21 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 11 36 37 5 14 9 26 27 9 26 27 10 28 29 10 28 29 12 34 35 12 34 35 2 14 2 14 5 21 5 21 24 40 24 40 1 14 4 21 17 41 20 44 10 30 31 10 30 31 10 30 31 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 1 36 37 1 36 37 1 36 37 15 16 15 16 2 4 2 4 18 19 18 19 22 38 22 38 23 39 23 39 6 41 6 41 25 42 25 42 25 43 25 43 6 44 6 44 23 45 23 45 22 45 22 178.7859 -60.4508 58.4528 3.7199 -175.3873 38.8141 -78.9565 163.1118 -85.1512 157.0782 39.1466 -37.8198 -161.45 80.0945 85.5977 -38.0325 -156.488 -160.4042 74.6805 -43.5169 82.1747 -42.7405 -160.938 179.1573 -1.4959 -0.8914 178.4554 -0.0347 -179.8645 -179.985 0.1852 -179.8718 0.0888 0.0804 -179.959 -178.7826 0.2479 0.7136 -179.4659 0.0886 -179.9096 0.2053 -179.9213 -24.6302 -145.8562 94.5463 92.0794 -29.1466 -148.7441 -147.3134 91.4606 -28.137 22.4338 -97.3205 143.6465 144.4843 24.73 -94.3031 -94.169 146.0767 27.0437 1.2125 120.7419 -119.3411 121.9374 -118.5332 1.3838 -117.8679 1.6615 121.5786 -79.6637 161.9986 39.5228 48.0506 -70.2871 167.2371 162.8001 44.4624 -78.0135 177.169 -1.9624 -1.8506 179.018 -178.4575 2.2912 0.7124 -178.5389 143.7198 -37.2654 -35.4039 143.6108 -179.9453 0.6678 1.0068 -178.3801 -179.365 0.2728 -0.3268 179.311 -0.2798 179.7185 179.8901 -0.1116 -0.9279 179.5049 178.4582 -1.1089 -0.4403 179.3065 179.9217 -0.3314 -0.2918 179.8401 179.7522 -0.1159 0.1425 -179.5449 179.707 0.0196 0.536 -179.7765 -179.2095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2288999999998 AuxInfo=1/0/N:25,22,23,9,10,18,19,24,7,8,20,11,12,21,16,17,14,13,15,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:45OO1NNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8s9;s3;s1s11;s1s5;s13;s2s4s14;s14;s4s5;s16;s16;s4;s6s17;s18;s19;s6s20;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.759504 0.000000 3.125976 7.615453 0.000000 4.091097 2.282485 6.985738 0.000000 2.334234 4.098312 4.954234 2.404013 0.000000 5.963522 4.939311 8.466002 2.829430 3.650517 0.000000 4.472084 8.960089 1.502425 8.443444 6.405231 9.931595 0.000000 3.064344 6.905205 1.502808 6.677011 5.037854 8.531057 2.383737 0.000000 4.876304 8.969037 2.469167 8.842879 7.064943 10.678301 1.544828 2.462126 0.000000 4.120107 7.711383 2.469228 7.811381 6.313773 9.869031 2.459382 1.544234 1.539535 0.000000 2.340534 7.090116 1.498350 6.319455 4.182181 7.749366 2.482437 2.487695 3.307959 3.315645 0.000000 1.486382 6.053435 2.470710 4.967175 2.709666 6.231629 3.808687 3.103161 4.655130 4.308001 1.528344 0.000000 1.342909 3.620033 4.343986 2.748903 1.392063 4.793771 5.754742 4.138748 6.151175 5.250442 3.625934 2.441869 0.000000 2.354358 2.417567 5.258766 2.468161 2.470786 5.105778 6.599613 4.695527 6.710878 5.586452 4.674768 3.720322 1.399375 0.000000 3.666638 1.208029 6.592641 1.510360 2.904811 4.339588 7.977405 6.027610 8.123901 6.959350 6.006875 4.892311 2.452022 1.433201 0.000000 2.818713 2.967796 5.241696 3.832997 3.816257 6.557214 6.391338 4.386449 6.162557 4.907449 4.818336 4.297808 2.513686 1.473900 2.492668 0.000000 3.549841 3.575284 6.246540 1.410918 1.337277 2.448494 7.714259 6.214403 8.331802 7.482649 5.516719 4.045711 2.345412 2.823054 2.544535 4.296262 0.000000 4.083566 2.941097 6.164590 4.433382 4.900812 7.226923 7.250519 5.060871 6.849084 5.435886 5.986796 5.520765 3.703687 2.500770 2.971218 1.406679 5.167510 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1.397859 10.464766 8.830787 11.037749 10.077138 8.295664 6.821799 4.957773 4.874733 3.785610 6.221903 2.779501 6.684603 7.297703 1.370073 2.326400 8.055833 8.570489 0.000000 4.943636 5.159843 6.231776 6.571792 6.531595 9.346727 6.879548 5.061586 6.015478 4.714253 6.132272 6.256021 5.158212 4.284073 5.123453 2.810257 7.105340 2.424934 2.424052 7.623708 8.578119 1.398730 1.398027 8.909001 0.000000 5.227934 9.619360 2.103142 9.029478 6.976691 10.374268 1.111798 2.872597 2.198767 3.054874 3.334758 4.462391 6.433495 7.305792 8.634273 7.155613 8.254217 7.922892 6.591981 10.387167 9.107079 8.149539 6.866662 10.959230 7.656494 0.000000 4.839477 9.498859 2.177203 8.853818 6.698939 10.194744 1.103475 3.327016 2.213385 3.356900 2.573844 3.997852 6.149241 7.092992 8.470976 6.961699 8.033526 7.945435 6.160988 10.242642 8.893277 8.192198 6.482350 10.809505 7.522583 1.779139 0.000000 2.231091 5.802577 2.177396 5.663531 4.211525 7.690377 3.324196 1.109248 3.350275 2.211414 2.571480 2.738053 3.171695 3.602486 4.937848 3.306522 5.321646 4.043416 3.087175 7.025887 6.556441 4.501126 3.668873 7.887482 4.340395 3.918940 4.126203 0.000000 3.757980 7.210503 2.107043 6.948057 5.400590 8.681800 2.885856 1.110051 3.075685 2.200908 3.336955 3.716995 4.635184 5.159990 6.370331 4.935209 6.488017 5.413359 4.813523 8.245793 7.545663 5.739268 5.178258 8.989905 5.630776 2.960015 3.926723 1.784685 0.000000 5.909026 9.874415 3.327639 9.809237 8.058858 11.638528 2.196548 3.233298 1.101722 2.196842 4.337418 5.660717 7.154968 7.673199 9.067716 7.065692 9.312358 7.622833 6.247132 11.195104 10.407504 7.439662 6.026663 11.996406 6.667344 2.365507 2.819756 4.205251 3.559822 0.000000 5.092322 9.175663 3.103585 9.112943 7.354537 11.003346 2.197950 3.218125 1.102015 2.191369 3.492891 4.935352 6.395370 6.917686 8.349194 6.297859 8.628401 7.060181 5.247085 10.518545 9.764494 6.918028 5.061259 11.342658 5.979756 3.037626 2.390255 3.897434 4.017645 1.764619 0.000000 3.962593 7.244386 3.112310 7.558333 6.243109 9.800153 3.227958 2.194297 2.195101 1.103369 3.514615 4.442561 5.042687 5.193867 6.571004 4.319318 7.363931 4.854381 3.420996 8.917824 8.671929 4.639178 3.113884 9.903199 3.820440 4.009697 3.926619 2.372808 3.028494 2.929685 2.334723 0.000000 4.950900 8.092462 3.322077 8.364395 7.039503 10.487458 3.222554 2.195411 2.198109 1.101697 4.342971 5.220215 5.957520 6.145455 7.443308 5.360670 8.134283 5.624817 4.803673 9.686051 9.369559 5.373421 4.508635 10.624792 4.817845 3.523367 4.200409 2.828577 2.364420 2.348224 2.933804 1.764031 0.000000 2.345461 6.859714 2.193628 6.377186 4.472223 8.086993 2.873704 2.703132 3.198188 3.109024 1.114888 2.173773 3.657796 4.473134 5.861070 4.364570 5.758481 5.555132 3.508446 7.777230 6.844401 5.982998 4.160828 8.493545 5.391289 3.902857 2.929323 2.613203 3.746475 4.296189 3.093971 2.964209 4.194409 0.000000 3.261242 8.000835 2.134369 7.053956 4.793392 8.198665 2.628704 3.427466 3.695515 4.101315 1.113038 2.160152 4.461412 5.604444 6.883690 5.833640 6.118054 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0.51007 0.22108 0.51684 0.26022 0.51653 0.25358 0.51787 0.25682 0.51724 0.24370 0.51634 0.25634 0.51051 0.28311 0.51260 0.28181 0.51401 0.25296 0.50873 0.23348 0.51513 0.22128 0.51692 0.22943 0.49729 0.21620 0.50747 0.22801 0.51934 0.25053 0.52023 0.24949 0.51050 0.23961 0.52017 0.24649 -1.9410 -0.0611 -0.9910 2.1802 -136.1925 -154.3263 -140.8819 -3.9666 6.2394 2.5756 7.6077 -10.5260 2.9183 -3.9666 6.2394 2.5756 82.3130 83.6670 -55.9343 -31.5687 36.6025 -13.5172 15.0502 14.3690 -13.2472 -15.3138 -8205.0179 -3806.0065 -768.7178 674.6412 -125.1335 623.6109 -304.2222 -258.0024 -367.9346 -2369.6727 -1567.6088 -703.7031 -182.5374 -79.4760 213.1131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2288999999998 AuxInfo=1/0/N:25,22,23,9,10,18,19,24,7,8,20,11,12,21,16,17,14,13,15,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:45OO1NNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8s9;s3;s1s11;s1s5;s13;s2s4s14;s14;s4s5;s16;s16;s4;s6s17;s18;s19;s6s20;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.843333 0.000000 3.129104 7.673535 0.000000 4.114372 2.348473 6.982576 0.000000 2.336690 4.165879 4.956996 2.406165 0.000000 5.991398 4.987980 8.466145 2.827871 3.673755 0.000000 4.548642 9.118147 1.493454 8.470141 6.398389 9.879553 0.000000 3.167013 7.124471 1.498125 6.895421 5.249342 8.791585 2.337243 0.000000 4.984570 9.346375 2.456987 9.038009 7.134636 10.757635 1.567880 2.479652 0.000000 4.217420 8.110247 2.457621 8.099848 6.484778 10.113560 2.467340 1.569442 1.565038 0.000000 2.441760 7.279547 1.486054 6.393189 4.206885 7.764784 2.491590 2.507204 3.194236 3.211363 0.000000 1.496860 6.137344 2.517437 4.974048 2.701718 6.235888 3.831675 3.261280 4.625377 4.331564 1.529220 0.000000 1.377950 3.680152 4.378745 2.737187 1.368144 4.789199 5.842880 4.341932 6.334781 5.476121 3.735321 2.467752 0.000000 2.403096 2.452581 5.306267 2.470811 2.485330 5.119255 6.745823 4.887416 7.010798 5.896317 4.835352 3.772002 1.427299 0.000000 3.716902 1.266966 6.624929 1.487848 2.906636 4.314904 8.093093 6.244096 8.434713 7.314317 6.149776 4.930829 2.466343 1.450937 0.000000 2.886592 2.980604 5.334769 3.849604 3.845260 6.582610 6.642815 4.550949 6.589789 5.274478 5.045020 4.381762 2.564699 1.488287 2.530905 0.000000 3.564354 3.642784 6.243606 1.409251 1.342677 2.461508 7.699952 6.443839 8.436401 7.707292 5.548544 4.041393 2.327735 2.834296 2.532133 4.321965 0.000000 4.168305 2.911763 6.278787 4.460714 4.957860 7.266185 7.529065 5.271706 7.392474 5.944798 6.231554 5.634094 3.775906 2.529711 3.009910 1.425288 5.215284 0.000000 2.857837 4.272773 4.929273 4.952560 4.447766 7.546224 6.064238 4.119280 5.754308 4.465463 4.536788 4.239395 3.110510 2.541952 3.765856 1.425411 5.187173 2.443918 0.000000 5.506667 2.714647 8.338288 1.393102 3.666078 2.439780 9.827567 8.245344 10.422271 9.466558 7.761006 6.314706 4.129902 3.745365 2.470448 4.996638 2.428446 5.368733 6.167347 0.000000 4.771925 4.770792 7.175092 2.423909 2.435292 1.339097 8.573851 7.574001 9.464281 8.882894 6.439932 4.912811 3.672958 4.277070 3.818171 5.765090 1.444168 6.620781 6.604504 2.749852 0.000000 5.096900 4.161030 6.775406 5.855802 6.237319 8.669517 7.847981 5.564359 7.445835 5.912306 6.856009 6.530640 4.972422 3.827260 4.389450 2.466217 6.590779 1.410274 2.818965 6.731138 8.009085 0.000000 4.102758 5.199745 5.561781 6.236511 5.842793 8.904048 6.470595 4.502987 5.838103 4.438472 5.373874 5.382584 4.491586 3.835772 4.935770 2.467087 6.568809 2.820461 1.410103 7.380091 7.995714 2.439628 0.000000 6.275545 4.098888 8.968303 2.400667 4.126969 1.395188 10.434316 9.069893 11.176599 10.356342 8.332092 6.821229 4.943196 4.871296 3.747428 6.227531 2.784593 6.695270 7.329587 1.384285 2.330140 8.075342 8.605363 0.000000 5.080865 5.165253 6.462751 6.627217 6.620100 9.412283 7.367706 5.223354 6.725326 5.214564 6.491885 6.433819 5.272439 4.347248 5.198066 2.859013 7.180807 2.451815 2.451215 7.633483 8.623975 1.413648 1.414290 8.943848 0.000000 5.227636 9.576454 2.116048 8.947472 6.949227 10.305145 1.107097 2.710496 2.201919 2.978672 3.391745 4.542466 6.433576 7.293152 8.584329 7.191828 8.196289 7.940660 6.748392 10.268816 9.031490 8.237917 7.110830 10.857105 7.856215 0.000000 4.974448 9.720782 2.151902 8.862147 6.639875 10.027373 1.103753 3.317525 2.250084 3.407530 2.626585 3.983849 6.256795 7.304129 8.626009 7.340595 7.957063 8.340842 6.731917 10.207911 8.700257 8.735111 7.228466 10.704202 8.231683 1.785954 0.000000 2.370174 6.048302 2.150201 5.939964 4.487699 8.017871 3.307244 1.099495 3.399444 2.244605 2.636337 2.928762 3.430951 3.827509 5.195424 3.455838 5.617439 4.226598 3.125331 7.287530 6.845420 4.633744 3.671590 8.188834 4.399577 3.760316 4.175242 0.000000 3.907367 7.425871 2.118539 7.256190 5.751835 9.114029 2.720891 1.106510 3.013272 2.206516 3.400186 4.000477 4.907853 5.364038 6.613024 5.033298 6.855852 5.523909 4.821738 8.547185 7.947692 5.781065 5.129430 9.363132 5.603189 2.631369 3.770982 1.788511 0.000000 6.027722 10.260795 3.362955 10.033324 8.167297 11.767319 2.224970 3.263953 1.104339 2.231834 4.255716 5.676189 7.357698 7.978683 9.393139 7.478256 9.456302 8.161770 6.648584 11.409057 10.480667 8.093438 6.580199 12.176969 7.342208 2.402307 2.822577 4.250710 3.506965 0.000000 5.158186 9.621849 3.009773 9.269948 7.309738 10.948284 2.215588 3.222169 1.105055 2.214864 3.251668 4.745212 6.533442 7.247581 8.688581 6.837014 8.632332 7.756617 5.845919 10.662938 9.639763 7.805171 5.924517 11.398187 6.961430 3.071241 2.453026 3.954816 3.958922 1.780629 0.000000 4.026364 7.771657 3.033269 7.882092 6.361864 10.009473 3.233724 2.216578 2.216942 1.104874 3.305512 4.337712 5.263609 5.579488 7.017384 4.839951 7.564246 5.588879 3.803966 9.248891 8.796075 5.489823 3.672924 10.191506 4.616820 3.944499 3.998861 2.436047 3.065556 2.964140 2.357502 0.000000 5.044633 8.491200 3.351186 8.710657 7.280917 10.846407 3.232397 2.220943 2.229562 1.104060 4.269948 5.301391 6.204824 6.444444 7.815031 5.653789 8.439535 6.079609 4.902322 10.042626 9.659309 5.838200 4.616158 10.999696 5.128025 3.439759 4.236360 2.830283 2.393620 2.400553 2.976774 1.777693 0.000000 2.571320 7.256886 2.192284 6.610880 4.587253 8.203545 2.933803 2.719594 3.076127 2.955431 1.117428 2.164043 3.905522 4.818571 6.200397 4.800469 5.904608 6.023587 4.010080 7.992750 6.904344 6.506672 4.715972 8.666996 5.951141 3.959972 3.112798 2.716717 3.782948 4.178187 2.860396 2.690798 4.043159 0.000000 3.363326 8.184033 2.101049 7.083345 4.763261 8.125690 2.589840 3.409773 3.494253 3.946306 1.107141 2.123775 4.546743 5.760839 7.007336 6.084668 6.086657 7.307356 5.561904 8.412263 6.786643 7.953396 6.398015 8.841800 7.560282 3.492087 2.242214 3.704624 4.205922 4.474070 3.385409 4.091045 5.012702 1.787399 0.000000 2.116832 6.350422 3.457842 4.955363 2.624131 5.903433 4.609661 4.292046 5.373629 5.206164 2.193647 1.104895 2.741379 4.100678 5.114295 4.872954 3.888630 6.216061 4.699388 6.229615 4.579446 7.170281 5.910708 6.600822 7.050170 5.398729 4.547578 3.941067 5.085639 6.445784 5.303814 5.076395 6.226597 2.591814 2.383341 0.000000 2.129678 6.274955 2.654111 4.926401 2.663764 5.921917 3.980052 3.486495 5.038974 4.792784 2.180958 1.102841 2.744071 4.064610 5.058784 4.829715 3.899852 5.944880 4.944614 6.197377 4.614059 6.926258 6.098281 6.590265 7.002790 4.456360 4.142527 3.251393 3.951607 6.003552 5.336840 5.012506 5.674311 3.083857 2.591641 1.802967 0.000000 4.690064 2.351287 6.874395 4.105507 5.027896 6.848471 8.186529 5.933458 8.195312 6.774159 6.869531 6.106583 4.042703 2.738809 2.724043 2.181357 5.038996 1.092318 3.436804 4.814065 6.359430 2.169164 3.912555 6.149346 3.437281 8.516350 8.994065 4.900900 6.056266 8.956919 8.625536 6.522815 6.893242 6.795712 7.922238 6.673135 6.256141 0.000000 2.362929 4.792139 4.498251 5.011615 4.090534 7.369417 5.608420 3.980242 5.359325 4.287809 3.827444 3.569067 2.859852 2.759720 4.068983 2.182235 4.987766 3.437521 1.092669 6.293528 6.329970 3.911594 2.168040 7.327044 3.436680 6.418545 6.132752 3.087312 4.859615 6.340668 5.297067 3.556343 4.938972 3.192086 4.766478 3.879249 4.436649 4.345731 0.000000 6.072332 2.269489 8.942382 2.099610 4.503782 3.456928 10.433424 8.683394 10.915237 9.842638 8.429009 7.048613 4.709716 4.004459 2.570185 5.021387 3.380818 5.135527 6.261431 1.092219 3.840617 6.417067 7.343960 2.206852 7.421803 10.863722 10.893128 7.673158 8.953610 11.877042 11.175071 9.581298 10.332835 8.579976 9.162452 7.037485 6.987757 4.465477 6.544081 0.000000 4.876198 5.743954 6.944342 3.405158 2.654995 2.095675 8.258648 7.552157 9.263831 8.859157 6.161565 4.678443 4.016264 4.903495 4.696157 6.366107 2.173070 7.334599 7.057020 3.843729 1.094016 8.693618 8.462168 3.328603 9.202127 8.713601 8.260569 6.949606 7.944628 10.273444 9.406687 8.829826 9.700747 6.719862 6.339535 4.232950 4.302277 7.164629 6.649836 4.934077 0.000000 6.096061 4.601240 7.654384 6.502959 7.110419 9.295277 8.691296 6.379317 8.273208 6.716624 7.845702 7.516502 5.900548 4.698387 5.046676 3.453131 7.353017 2.169884 3.914651 7.233145 8.735246 1.095711 3.435515 8.593010 2.179545 8.991052 9.625239 5.505207 6.454803 8.838662 8.697748 6.368287 6.505569 7.539000 8.949769 8.189262 7.833243 2.488924 5.007292 6.792018 9.475153 0.000000 4.571466 6.202640 5.656089 7.105161 6.487365 9.681962 6.363609 4.661479 5.521032 4.243132 5.414765 5.672445 5.169768 4.711164 5.876777 3.454661 7.318364 3.916438 2.170940 8.283363 8.713800 3.435708 1.096066 9.464308 2.180402 7.080126 7.063429 4.015604 5.392692 6.217821 5.452035 3.308837 4.431378 4.591218 6.355734 6.143729 6.496471 5.008451 2.488510 8.296165 9.095163 4.345939 0.000000 7.357487 4.755956 10.046637 3.397719 5.218346 2.120419 11.513305 10.127903 12.259499 11.418795 9.423224 7.910894 6.015527 5.852596 4.627112 7.148720 3.876216 7.499788 8.287283 2.157766 3.302027 8.850093 9.522538 1.091890 9.783461 11.916160 11.784016 9.237731 10.390533 13.254346 12.487283 11.249427 12.038678 9.754937 9.923248 7.674717 7.660788 6.869824 8.328927 2.579792 4.204837 9.285508 10.402114 0.000000 6.070408 6.151019 7.155482 7.707665 7.700015 10.501100 7.906251 5.842579 7.089060 5.593208 7.271587 7.364400 6.345568 5.443085 6.265406 3.954855 8.276615 3.445403 3.444789 8.681551 9.719788 2.183347 2.183540 10.006109 1.095842 8.359722 8.798421 5.150842 6.168643 7.580769 7.311132 4.983934 5.334508 6.670194 8.319172 7.999280 7.951605 4.342070 4.341237 8.418192 10.292525 2.516883 2.517098 10.823578 0.000000 0.3168162 0.1428453 0.1027362 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= 278 278 278 278 279 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 93250 LenC2= 15355 LenP2D= 47629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 9.53D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 278 278 278 278 278 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1103.56951141430 -1103.57147640096 -0.001964986659 -1103.64435283846 -0.072876437500 -1101.95535525864 1.688997579820 -1103.82521125642 -1.869855997774 -1102.25766160563 1.567549650784 -1103.88017671964 -1.622515114011 -1103.95755948221 -0.077382762564 -1103.98561193269 -0.028052450478 -1103.98761460793 -0.002002675243 -1103.98817660542 -0.000561997490 -1103.98823116547 -0.000054560055 -1103.98824573096 -0.000014565482 -1103.98801000347 0.000235727482 -1103.98800729811 0.000002705360 -1103.98801171280 -0.000004414682 -1103.98801171225 0.000000000552 -1103.98801196265 -0.000000250405 -1103.98801198250 -0.000000019850 -1103.98801198394 -0.000000001436 -1103.98801198414 -0.000000000206 -1103.98801198418 -0.000000000035 -1103.98801198 22 1.099431321734e+03 -6.850286825338e+03 2.507458840668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.63629885e-01 -2.40504239e-02 -3.89898984e-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 8 8 7 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 -0.007035077 -0.000629944 -0.001696680 0.037667515 0.067153347 0.032504662 0.001156731 0.009051401 -0.018619054 0.003286871 -0.015262003 -0.004979507 -0.010079374 0.006617467 -0.000490673 0.021518287 -0.006006772 0.003335314 -0.002582934 -0.013577823 0.010393924 0.005780513 -0.009142294 0.012827022 -0.009767661 0.004358947 -0.004602183 0.001819697 0.010441665 0.003424149 -0.007809410 -0.015260610 0.001760592 -0.000059145 0.008809881 -0.005440621 0.028540500 -0.022395869 -0.002467525 0.000877893 0.010328809 0.003567212 -0.016179947 -0.063613450 -0.023539475 0.004196406 -0.008436237 -0.002224162 0.004760942 -0.006084376 -0.000700269 0.006957478 0.000203013 0.006983148 -0.004403332 -0.000080693 -0.008233196 -0.010199385 0.017925703 0.003370197 -0.027903068 0.011899148 -0.002752418 0.001681635 0.005209580 0.008533652 -0.006019529 0.001679524 -0.007009584 0.006764316 -0.011513048 -0.002231121 -0.005226785 0.008441890 0.002266184 -0.001894831 0.003273532 -0.001630114 0.003454481 -0.001717489 -0.000349672 -0.005341986 -0.004402654 -0.001683293 -0.001192687 0.003069243 -0.000101465 -0.002028238 -0.000467635 0.000333306 0.000581163 0.000934971 -0.002052875 0.000710516 0.000330181 -0.000771951 -0.000101139 0.000329321 0.001909260 0.002576218 -0.000423927 -0.000735001 -0.000070279 0.000914272 0.005263474 0.000868168 -0.001882390 -0.000239953 -0.004345421 -0.001774839 -0.004120740 0.001000098 -0.000598573 0.000836254 0.000156837 0.000374854 -0.001087689 -0.005234270 -0.004254183 -0.002604247 0.001814594 0.003961255 0.001687597 0.000686947 0.002478206 0.003837777 -0.003480208 0.001624099 -0.003804345 -0.002563689 0.003223893 0.000410848 -0.003339410 0.004890607 0.000923244 0.067153347 0.011703448 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1104.00656831790 -1104.00657684644 -0.000008528537 -1104.00657673982 0.000000106621 -1104.00657689919 -0.000000159376 -1104.00657690368 -0.000000004487 -1104.00657690796 -0.000000004282 -1104.00657690824 -0.000000000279 -1104.00657690827 -0.000000000032 -1104.00657691 8 1.098699881936e+03 -6.794873571844e+03 2.480171556027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 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 V V -18.811094 -18.749750 -14.104816 -14.038023 -14.022030 -13.985717 -10.021986 -10.020807 -10.017661 -9.980075 -9.971849 -9.964724 -9.955881 -9.939948 -9.928865 -9.922367 -9.914006 -9.905314 -9.904039 -9.903526 -9.903138 -9.902205 -9.900227 -9.890338 -9.887365 -1.000384 -0.981058 -0.938156 -0.888303 -0.861215 -0.842222 -0.780687 -0.746665 -0.730636 -0.712218 -0.682097 -0.672099 -0.668143 -0.644048 -0.636314 -0.631264 -0.603795 -0.576051 -0.549624 -0.546475 -0.521141 -0.517750 -0.512178 -0.506299 -0.495768 -0.471150 -0.464327 -0.453933 -0.444455 -0.441609 -0.438130 -0.422838 -0.415032 -0.406927 -0.398385 -0.394375 -0.386797 -0.376285 -0.373306 -0.372132 -0.366744 -0.366095 -0.361077 -0.346178 -0.343242 -0.330357 -0.320723 -0.315530 -0.310890 -0.309546 -0.300584 -0.297835 -0.294430 -0.294082 -0.285725 -0.272602 -0.258842 -0.243635 -0.234141 -0.232915 -0.230536 -0.219579 -0.194012 -0.164442 -0.121410 -0.090674 -0.044710 -0.036262 -0.031783 0.019118 0.041990 0.064821 0.071914 0.076762 0.087688 0.089975 0.094752 0.097380 0.102248 0.109571 0.112889 0.118127 0.120281 0.125467 0.127739 0.136217 0.136269 0.140450 0.150105 0.152400 0.157066 0.158708 0.161918 0.167915 0.172131 0.177144 0.181489 0.192402 0.193661 0.198234 0.202789 0.210871 0.212933 0.218215 0.224557 0.228289 0.233299 0.236872 0.238308 0.244586 0.252037 0.256200 0.259356 0.267854 0.270693 0.273624 0.280257 0.284108 0.286278 0.292789 0.294937 0.303348 0.304832 0.305460 0.311502 0.321369 0.323336 0.325298 0.330536 0.337711 0.343594 0.348552 0.352512 0.353910 0.365813 0.368002 0.371659 0.376787 0.383157 0.388707 0.390933 0.394688 0.396186 0.401608 0.406755 0.411617 0.415439 0.420427 0.428162 0.432797 0.438171 0.442605 0.444520 0.450078 0.454750 0.461682 0.469512 0.482733 0.487428 0.500628 0.510032 0.515284 0.525482 0.530263 0.543789 0.545060 0.549753 0.567251 0.576161 0.582577 0.599147 0.609305 0.625619 0.632097 0.635583 0.648699 0.652603 0.665834 0.676546 0.691377 0.706030 0.724580 0.730243 0.741972 0.760406 0.799451 0.808183 0.818084 0.832531 0.843524 0.847167 0.859203 0.881401 0.889193 0.890239 0.907457 0.914683 0.932282 0.943654 0.945673 0.949339 0.966366 0.969119 0.976312 0.990868 0.998573 1.002959 1.025363 1.032617 1.050180 1.059324 1.078708 1.087457 1.108422 1.116643 1.123547 1.128050 1.141446 1.151696 1.158440 1.162889 1.180810 1.198810 1.207991 1.223013 1.252654 1.272199 1.309237 1.329908 1.341833 1.355271 1.386225 1.400586 1.490213 1.504460 1.526676 1.538996 1.552137 1.702701 1.832885 22.277766 22.363820 22.373150 22.463402 22.476970 22.528294 22.560103 22.574574 22.586642 22.596320 22.608619 22.616736 22.622581 22.648695 22.671965 22.684828 22.689220 22.733869 22.782455 31.425064 31.493132 31.536481 31.550046 41.535822 41.585037 29.115236 29.117182 22.043951 22.046569 22.044041 22.049610 15.955794 15.955262 15.955512 15.954961 15.953954 15.955185 15.958171 15.952915 15.957458 15.954675 15.958164 15.955977 15.955565 15.957545 15.954416 15.955623 15.954315 15.958515 15.958427 2.379032 2.188891 2.308575 1.975616 2.186269 1.678360 1.538597 1.688292 1.789625 1.522366 1.676453 1.606375 1.630579 1.433668 1.757622 1.753320 1.745374 1.595601 1.629920 1.445873 1.522564 1.570831 1.473843 1.501007 1.543669 1.457105 1.306918 1.145084 1.137536 1.336117 1.377266 0.982814 1.447825 1.262057 1.287692 1.405516 1.499869 1.430818 1.240969 1.372466 1.698323 1.311023 1.742121 1.295814 1.211330 1.312443 1.502712 1.394373 1.453427 1.465250 1.399900 1.354092 1.531923 1.428406 1.611965 1.146742 1.886903 1.643885 1.924072 1.779674 1.961320 1.471697 1.658518 1.752636 1.763939 1.729637 1.890337 1.716308 1.436048 1.923290 2.230617 1.169707 2.113702 2.127837 1.373583 1.126914 1.440738 1.363474 1.213793 1.683535 1.577854 1.321326 1.491754 1.578132 1.265794 1.207308 1.372016 1.281282 1.295237 1.634054 1.460672 1.729132 1.767586 1.510335 1.467959 1.407298 2.067081 1.440203 1.493393 1.461374 1.677872 1.327356 1.309428 1.440923 1.664397 1.336493 1.562016 1.281563 1.435624 1.264161 1.569476 1.834092 1.263562 1.307072 1.268090 1.395132 1.380616 1.556230 1.540447 1.418853 1.342302 1.647012 1.517856 1.475551 1.919981 1.672458 1.424352 1.507217 1.935679 1.943728 1.703754 1.692069 2.308629 1.681523 1.918438 1.835202 1.825660 1.752996 1.754633 1.782524 2.014578 1.999451 1.903909 2.159627 2.113512 2.078102 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0.95455 0.85249 0.79711 0.13771 0.10851 0.19461 1.17443 0.81415 0.75605 0.53651 0.83961 0.88594 0.87336 0.15137 0.17161 0.04115 0.51675 0.26536 0.51734 0.26007 0.51380 0.21354 0.51736 0.26380 0.51472 0.26697 0.51651 0.25978 0.51623 0.26093 0.51469 0.26569 0.50992 0.29184 0.51322 0.28372 0.51249 0.27020 0.50933 0.24498 0.51291 0.22008 0.51566 0.23502 0.49959 0.20452 0.51019 0.22080 0.51610 0.25781 0.51629 0.26175 0.51216 0.23697 0.51609 0.25550 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 O O N 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 -0.276640 -0.269874 -0.078981 -0.246646 -0.052334 0.022192 -0.439201 -0.433388 -0.446328 -0.443834 -0.346468 -0.254882 0.126112 -0.082526 0.191162 0.367625 0.173607 -0.360963 -0.368344 -0.067151 -0.362766 -0.244394 -0.240170 -0.310964 -0.244171 0.217893 0.222593 0.272660 0.218842 0.218307 0.223711 0.222839 0.219620 0.198237 0.203054 0.217306 0.245690 0.267018 0.249327 0.295891 0.269010 0.226090 0.221964 0.250865 0.228411 0.00000 -8.25927862e-01 -2.43894988e-01 -5.11293426e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0993 -0.6199 -1.2996 2.5456 -135.2173 -152.2230 -141.9955 -3.3883 6.1696 2.7697 7.9279 -9.0777 1.1497 -3.3883 6.1696 2.7697 68.1610 79.2108 -60.5842 -43.1758 15.1567 -12.3656 12.9354 14.1176 -14.8125 -22.4536 -8425.0519 -3968.3448 -814.0046 606.4913 -160.5222 557.3392 -367.2542 -271.8396 -443.2897 -2415.2261 -1637.5154 -736.3746 -218.9460 -59.9233 184.1257 0 -1104.0065769 8.724E-9 7.69E-6 5.894235,-6.749042,0.854807,-2.5191111,4.5869716,2.0592279 C01 [X(C19H20N4O2)] -0.8259279 -0.243895 -0.5112934 @ 0.000016527 0.000009651 0.000001681 -0.000002488 -0.000005951 -0.000005979 -0.000005772 -0.000004043 -0.000016638 0.000000532 -0.000009433 -0.000006681 -0.000004101 -0.000002002 -0.000007055 0.000001002 0.000000792 -0.000005487 0.000013759 0.000011379 0.000003595 0.000019794 0.000010948 0.000014074 0.000007476 0.000007028 0.000014731 -0.000025943 -0.000031970 -0.000020534 -0.000006590 0.000004424 0.000014844 -0.000008170 -0.000014197 0.000005276 -0.000003629 0.000003694 -0.000002434 -0.000001647 -0.000009546 -0.000004292 0.000013206 0.000007548 0.000010547 -0.000005596 0.000000187 -0.000001875 -0.000001631 -0.000007297 -0.000000093 0.000004787 -0.000002801 0.000004873 -0.000000113 -0.000002205 0.000002074 -0.000004041 0.000002666 -0.000006719 -0.000003454 0.000000200 -0.000007413 0.000006701 -0.000004717 0.000007880 0.000000215 0.000000617 0.000004070 0.000000559 -0.000010778 -0.000009104 0.000002395 0.000000131 0.000003740 -0.000006845 -0.000000269 0.000001488 -0.000001896 0.000005784 0.000000948 -0.000006719 0.000000213 -0.000010664 0.000004337 0.000004169 0.000006229 -0.000002698 0.000001423 0.000003642 -0.000012729 0.000005706 0.000009220 0.000004437 0.000011122 0.000002452 0.000001391 0.000002046 0.000005816 0.000010779 0.000007369 -0.000006749 -0.000004155 0.000001862 0.000009038 -0.000004193 0.000006388 -0.000009276 -0.000002569 0.000008435 -0.000006541 0.000004639 -0.000004124 0.000001526 -0.000000072 0.000001792 0.000001777 0.000000524 -0.000005144 -0.000004821 -0.000003281 0.000001723 -0.000007106 0.000004257 -0.000002993 0.000005146 0.000000090 0.000002327 0.000004923 -0.000001650 -0.000002957 -0.000007555 0.000002576 0.000000803 0.000007430 316.2288999999998 AuxInfo=1/0/N:25,22,23,9,10,18,19,24,7,8,20,11,12,21,16,17,14,13,15,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:45OO1NNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8s9;s3;s1s11;s1s5;s13;s2s4s14;s14;s4s5;s16;s16;s4;s6s17;s18;s19;s6s20;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000210524 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H20N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2288999999998 0 1 AuxInfo=1/0/N:25,22,23,9,10,18,19,24,7,8,20,11,12,21,16,17,14,13,15,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:45OO1NNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8s9;s3;s1s11;s1s5;s13;s2s4s14;s14;s4s5;s16;s16;s4;s6s17;s18;s19;s6s20;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12201.inp" -scrdir="/scratch/" chk=000210524-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 000210524 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000190 0.000048 0.079092 0.023218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.079875e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2111.9955495043 290 680 290 89 89 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 45 45 45 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 0 316.2288999999998 AuxInfo=1/0/N:25,22,23,9,10,18,19,24,7,8,20,11,12,21,16,17,14,13,15,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:45OO1NNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8s9;s3;s1s11;s1s5;s13;s2s4s14;s14;s4s5;s16;s16;s4;s6s17;s18;s19;s6s20;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.843333 0.000000 3.129104 7.673535 0.000000 4.114371 2.348472 6.982576 0.000000 2.336690 4.165880 4.956996 2.406165 0.000000 5.991398 4.987980 8.466145 2.827871 3.673755 0.000000 4.548641 9.118147 1.493454 8.470141 6.398388 9.879552 0.000000 3.167013 7.124471 1.498125 6.895421 5.249342 8.791584 2.337243 0.000000 4.984569 9.346375 2.456986 9.038009 7.134636 10.757635 1.567881 2.479652 0.000000 4.217421 8.110247 2.457622 8.099848 6.484779 10.113560 2.467341 1.569443 1.565037 0.000000 2.441760 7.279548 1.486054 6.393190 4.206885 7.764784 2.491589 2.507204 3.194236 3.211364 0.000000 1.496860 6.137345 2.517437 4.974048 2.701718 6.235888 3.831675 3.261280 4.625377 4.331564 1.529220 0.000000 1.377951 3.680152 4.378746 2.737187 1.368144 4.789198 5.842881 4.341933 6.334782 5.476122 3.735322 2.467752 0.000000 2.403097 2.452581 5.306268 2.470810 2.485330 5.119255 6.745823 4.887416 7.010798 5.896318 4.835353 3.772002 1.427299 0.000000 3.716902 1.266966 6.624929 1.487848 2.906636 4.314904 8.093093 6.244096 8.434713 7.314317 6.149777 4.930828 2.466342 1.450937 0.000000 2.886592 2.980604 5.334769 3.849603 3.845260 6.582610 6.642815 4.550949 6.589788 5.274479 5.045020 4.381762 2.564699 1.488287 2.530905 0.000000 3.564355 3.642784 6.243607 1.409251 1.342677 2.461508 7.699952 6.443839 8.436401 7.707293 5.548545 4.041394 2.327735 2.834295 2.532133 4.321965 0.000000 4.168306 2.911763 6.278787 4.460714 4.957860 7.266184 7.529066 5.271707 7.392474 5.944799 6.231555 5.634095 3.775906 2.529711 3.009910 1.425288 5.215284 0.000000 2.857837 4.272773 4.929273 4.952560 4.447766 7.546223 6.064238 4.119280 5.754308 4.465463 4.536788 4.239395 3.110510 2.541952 3.765855 1.425412 5.187173 2.443918 0.000000 5.506667 2.714647 8.338288 1.393102 3.666079 2.439780 9.827567 8.245344 10.422271 9.466558 7.761006 6.314706 4.129901 3.745364 2.470448 4.996638 2.428446 5.368734 6.167347 0.000000 4.771925 4.770792 7.175092 2.423909 2.435292 1.339097 8.573851 7.574001 9.464281 8.882895 6.439932 4.912812 3.672958 4.277070 3.818170 5.765090 1.444168 6.620781 6.604503 2.749851 0.000000 5.096900 4.161030 6.775406 5.855802 6.237319 8.669517 7.847981 5.564360 7.445835 5.912306 6.856010 6.530640 4.972421 3.827260 4.389450 2.466217 6.590779 1.410275 2.818965 6.731138 8.009084 0.000000 4.102758 5.199745 5.561781 6.236510 5.842793 8.904048 6.470595 4.502987 5.838103 4.438472 5.373875 5.382584 4.491586 3.835773 4.935770 2.467087 6.568809 2.820460 1.410104 7.380091 7.995713 2.439627 0.000000 6.275545 4.098888 8.968303 2.400667 4.126969 1.395188 10.434315 9.069893 11.176599 10.356343 8.332093 6.821229 4.943196 4.871296 3.747428 6.227531 2.784592 6.695270 7.329587 1.384285 2.330139 8.075342 8.605363 0.000000 5.080866 5.165253 6.462752 6.627217 6.620101 9.412283 7.367707 5.223355 6.725326 5.214564 6.491886 6.433820 5.272439 4.347249 5.198067 2.859014 7.180808 2.451816 2.451216 7.633484 8.623975 1.413648 1.414290 8.943848 0.000000 5.227635 9.576454 2.116048 8.947472 6.949227 10.305145 1.107097 2.710496 2.201919 2.978672 3.391745 4.542466 6.433576 7.293152 8.584329 7.191827 8.196290 7.940660 6.748392 10.268816 9.031491 8.237917 7.110830 10.857105 7.856215 0.000000 4.974448 9.720782 2.151901 8.862147 6.639875 10.027372 1.103752 3.317525 2.250084 3.407530 2.626584 3.983849 6.256795 7.304129 8.626008 7.340595 7.957063 8.340842 6.731917 10.207911 8.700257 8.735111 7.228466 10.704202 8.231683 1.785954 0.000000 2.370174 6.048302 2.150202 5.939965 4.487700 8.017871 3.307244 1.099495 3.399444 2.244605 2.636338 2.928763 3.430951 3.827510 5.195424 3.455838 5.617440 4.226598 3.125331 7.287530 6.845421 4.633744 3.671590 8.188834 4.399578 3.760315 4.175242 0.000000 3.907367 7.425871 2.118539 7.256191 5.751835 9.114029 2.720892 1.106511 3.013271 2.206517 3.400187 4.000477 4.907854 5.364039 6.613025 5.033299 6.855852 5.523909 4.821738 8.547186 7.947692 5.781066 5.129430 9.363132 5.603189 2.631368 3.770982 1.788511 0.000000 6.027722 10.260795 3.362955 10.033324 8.167297 11.767319 2.224971 3.263953 1.104339 2.231834 4.255716 5.676189 7.357698 7.978684 9.393139 7.478256 9.456303 8.161770 6.648584 11.409058 10.480668 8.093438 6.580199 12.176970 7.342208 2.402307 2.822577 4.250710 3.506965 0.000000 5.158186 9.621849 3.009773 9.269948 7.309738 10.948284 2.215588 3.222168 1.105055 2.214864 3.251668 4.745211 6.533442 7.247582 8.688580 6.837014 8.632332 7.756617 5.845919 10.662938 9.639763 7.805171 5.924517 11.398187 6.961431 3.071241 2.453027 3.954816 3.958922 1.780629 0.000000 4.026364 7.771657 3.033269 7.882092 6.361864 10.009473 3.233724 2.216577 2.216941 1.104874 3.305512 4.337711 5.263609 5.579488 7.017383 4.839951 7.564246 5.588879 3.803966 9.248891 8.796075 5.489823 3.672924 10.191506 4.616821 3.944498 3.998861 2.436046 3.065556 2.964140 2.357502 0.000000 5.044632 8.491200 3.351186 8.710657 7.280917 10.846407 3.232397 2.220943 2.229561 1.104059 4.269948 5.301390 6.204824 6.444445 7.815031 5.653790 8.439535 6.079609 4.902323 10.042626 9.659308 5.838201 4.616158 10.999696 5.128025 3.439758 4.236359 2.830282 2.393620 2.400553 2.976773 1.777693 0.000000 2.571320 7.256886 2.192283 6.610879 4.587253 8.203545 2.933802 2.719593 3.076127 2.955432 1.117428 2.164043 3.905522 4.818571 6.200396 4.800468 5.904608 6.023587 4.010079 7.992750 6.904344 6.506672 4.715972 8.666996 5.951141 3.959972 3.112799 2.716717 3.782948 4.178187 2.860396 2.690797 4.043159 0.000000 3.363326 8.184034 2.101049 7.083345 4.763261 8.125690 2.589839 3.409773 3.494253 3.946307 1.107141 2.123775 4.546744 5.760839 7.007335 6.084668 6.086658 7.307356 5.561905 8.412263 6.786643 7.953397 6.398015 8.841800 7.560283 3.492088 2.242214 3.704625 4.205923 4.474070 3.385409 4.091045 5.012702 1.787399 0.000000 2.116832 6.350422 3.457842 4.955363 2.624131 5.903432 4.609661 4.292046 5.373629 5.206165 2.193648 1.104895 2.741380 4.100678 5.114295 4.872954 3.888631 6.216061 4.699388 6.229615 4.579446 7.170282 5.910709 6.600822 7.050171 5.398730 4.547579 3.941068 5.085640 6.445785 5.303814 5.076396 6.226597 2.591815 2.383341 0.000000 2.129677 6.274955 2.654111 4.926402 2.663765 5.921917 3.980051 3.486494 5.038973 4.792784 2.180958 1.102842 2.744072 4.064610 5.058784 4.829714 3.899852 5.944880 4.944614 6.197378 4.614060 6.926258 6.098281 6.590266 7.002790 4.456360 4.142527 3.251393 3.951607 6.003552 5.336839 5.012506 5.674311 3.083857 2.591641 1.802968 0.000000 4.690064 2.351287 6.874395 4.105507 5.027896 6.848471 8.186529 5.933458 8.195312 6.774159 6.869532 6.106584 4.042703 2.738810 2.724043 2.181357 5.038996 1.092318 3.436804 4.814065 6.359430 2.169164 3.912555 6.149346 3.437282 8.516349 8.994065 4.900900 6.056266 8.956919 8.625536 6.522815 6.893242 6.795711 7.922239 6.673135 6.256141 0.000000 2.362929 4.792139 4.498251 5.011614 4.090534 7.369417 5.608420 3.980242 5.359325 4.287810 3.827445 3.569066 2.859851 2.759720 4.068982 2.182235 4.987765 3.437521 1.092669 6.293528 6.329969 3.911594 2.168040 7.327044 3.436681 6.418544 6.132752 3.087312 4.859615 6.340668 5.297067 3.556343 4.938973 3.192086 4.766479 3.879249 4.436649 4.345731 0.000000 6.072332 2.269488 8.942381 2.099609 4.503782 3.456928 10.433423 8.683394 10.915237 9.842638 8.429009 7.048613 4.709715 4.004458 2.570185 5.021386 3.380818 5.135527 6.261431 1.092219 3.840616 6.417067 7.343959 2.206852 7.421803 10.863721 10.893128 7.673158 8.953609 11.877042 11.175070 9.581298 10.332835 8.579975 9.162452 7.037484 6.987756 4.465477 6.544080 0.000000 4.876198 5.743955 6.944342 3.405158 2.654995 2.095675 8.258648 7.552157 9.263831 8.859158 6.161565 4.678444 4.016264 4.903494 4.696157 6.366107 2.173070 7.334599 7.057020 3.843729 1.094016 8.693618 8.462168 3.328603 9.202128 8.713601 8.260569 6.949607 7.944628 10.273444 9.406687 8.829826 9.700746 6.719863 6.339535 4.232950 4.302278 7.164629 6.649836 4.934077 0.000000 6.096061 4.601240 7.654384 6.502959 7.110420 9.295277 8.691296 6.379318 8.273207 6.716624 7.845703 7.516503 5.900548 4.698387 5.046677 3.453131 7.353018 2.169885 3.914651 7.233146 8.735246 1.095711 3.435515 8.593011 2.179545 8.991052 9.625239 5.505207 6.454803 8.838661 8.697748 6.368287 6.505569 7.539000 8.949770 8.189263 7.833243 2.488925 5.007293 6.792018 9.475153 0.000000 4.571466 6.202640 5.656089 7.105160 6.487365 9.681962 6.363609 4.661480 5.521032 4.243132 5.414766 5.672445 5.169768 4.711164 5.876777 3.454661 7.318364 3.916437 2.170940 8.283363 8.713799 3.435707 1.096066 9.464308 2.180402 7.080126 7.063430 4.015604 5.392692 6.217821 5.452035 3.308838 4.431378 4.591218 6.355735 6.143730 6.496471 5.008451 2.488510 8.296165 9.095163 4.345939 0.000000 7.357487 4.755956 10.046637 3.397719 5.218346 2.120419 11.513304 10.127903 12.259499 11.418795 9.423224 7.910894 6.015526 5.852596 4.627112 7.148720 3.876215 7.499788 8.287283 2.157766 3.302027 8.850093 9.522538 1.091889 9.783461 11.916160 11.784016 9.237731 10.390534 13.254346 12.487283 11.249427 12.038678 9.754937 9.923249 7.674717 7.660789 6.869824 8.328927 2.579792 4.204837 9.285508 10.402114 0.000000 6.070408 6.151019 7.155481 7.707665 7.700015 10.501100 7.906251 5.842579 7.089059 5.593208 7.271587 7.364400 6.345567 5.443085 6.265406 3.954855 8.276615 3.445403 3.444789 8.681551 9.719787 2.183347 2.183540 10.006109 1.095841 8.359721 8.798420 5.150841 6.168642 7.580768 7.311132 4.983934 5.334507 6.670193 8.319172 7.999281 7.951605 4.342070 4.341237 8.418192 10.292525 2.516883 2.517097 10.823578 0.000000 C19H20N4O2 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 0 316.2288999999998 AuxInfo=1/0/N:25,22,23,9,10,18,19,24,7,8,20,11,12,21,16,17,14,13,15,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:45OO1NNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8s9;s3;s1s11;s1s5;s13;s2s4s14;s14;s4s5;s16;s16;s4;s6s17;s18;s19;s6s20;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3168162 0.1428453 0.1027362 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= 93250 LenC2= 15355 LenP2D= 47629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 9.53D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 278 278 278 278 278 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1103.58998933890 -1103.56496118816 0.025028150733 -1103.66622251799 -0.101261329827 -1101.87881033321 1.787412184782 -1103.80483158491 -1.926021251697 -1102.32163792361 1.483193661296 -1103.92240225950 -1.600764335887 -1104.00072868898 -0.078326429482 -1104.00289155539 -0.002162866414 -1104.00629095444 -0.003399399049 -1104.00653576808 -0.000244813639 -1104.00655764655 -0.000021878468 -1104.00656393788 -0.000006291328 -1104.00661316394 -0.000049226057 -1104.00660787604 0.000005287896 -1104.00661444678 -0.000006570736 -1104.00661442613 0.000000020646 -1104.00661456337 -0.000000137235 -1104.00661459171 -0.000000028347 -1104.00661459334 -0.000000001631 -1104.00661459340 -0.000000000061 -1104.00661459349 -0.000000000085 -1104.00661459 22 1.098699690939e+03 -6.794873489141e+03 2.480171634105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564405. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 1.20D+03 2.55D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 4.24D+02 3.55D+00. 135 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.77D+00 1.36D-01. 135 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 1.54D-03 4.11D-03. 94 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 4.23D-07 4.97D-05. 14 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 4.51D-11 5.53D-07. 2 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 8.63D-15 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 650 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.824 56.012 294.641 25.764 -15.949 139.987 705.281 105.398 621.054 85.613 -52.588 260.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5694.600S 2017-11-10T19:37:23.000+01:00 -18.81110 -18.74974 -14.10481 -14.03803 -14.02205 -13.98572 -10.02198 -10.02081 -10.01766 -9.98008 -9.97185 -9.96472 -9.95588 -9.93995 -9.92886 -9.92237 -9.91401 -9.90530 -9.90402 -9.90354 -9.90313 -9.90219 -9.90022 -9.89035 -9.88738 -1.00039 -0.98106 -0.93815 -0.88831 -0.86122 -0.84223 -0.78067 -0.74666 -0.73063 -0.71222 -0.68210 -0.67210 -0.66815 -0.64405 -0.63631 -0.63126 -0.60380 -0.57605 -0.54962 -0.54647 -0.52114 -0.51775 -0.51218 -0.50630 -0.49577 -0.47114 -0.46432 -0.45394 -0.44446 -0.44161 -0.43813 -0.42285 -0.41503 -0.40693 -0.39838 -0.39437 -0.38680 -0.37629 -0.37331 -0.37213 -0.36674 -0.36609 -0.36108 -0.34618 -0.34324 -0.33036 -0.32072 -0.31553 -0.31089 -0.30955 -0.30058 -0.29784 -0.29443 -0.29408 -0.28572 -0.27260 -0.25885 -0.24363 -0.23414 -0.23291 -0.23053 -0.21957 -0.19401 -0.16444 -0.12141 -0.09067 -0.04471 -0.03626 -0.03178 0.01912 0.04198 0.06481 0.07192 0.07676 0.08769 0.08998 0.09475 0.09738 0.10225 0.10957 0.11289 0.11812 0.12027 0.12547 0.12775 0.13621 0.13627 0.14045 0.15010 0.15241 0.15708 0.15871 0.16192 0.16791 0.17213 0.17715 0.18149 0.19240 0.19366 0.19825 0.20278 0.21089 0.21297 0.21822 0.22455 0.22830 0.23330 0.23686 0.23833 0.24458 0.25204 0.25622 0.25937 0.26784 0.27072 0.27361 0.28026 0.28411 0.28630 0.29282 0.29493 0.30338 0.30484 0.30550 0.31150 0.32136 0.32335 0.32531 0.33055 0.33773 0.34359 0.34852 0.35252 0.35393 0.36582 0.36801 0.37166 0.37679 0.38314 0.38874 0.39094 0.39470 0.39619 0.40161 0.40675 0.41158 0.41544 0.42043 0.42817 0.43280 0.43816 0.44260 0.44453 0.45006 0.45475 0.46169 0.46950 0.48272 0.48740 0.50057 0.51003 0.51528 0.52548 0.53025 0.54378 0.54506 0.54973 0.56724 0.57616 0.58256 0.59914 0.60931 0.62563 0.63210 0.63560 0.64868 0.65262 0.66581 0.67653 0.69139 0.70603 0.72456 0.73026 0.74199 0.76041 0.79945 0.80816 0.81808 0.83252 0.84350 0.84717 0.85919 0.88141 0.88919 0.89023 0.90746 0.91469 0.93232 0.94370 0.94571 0.94939 0.96640 0.96913 0.97635 0.99090 0.99859 1.00297 1.02537 1.03261 1.05019 1.05933 1.07871 1.08748 1.10842 1.11666 1.12356 1.12807 1.14149 1.15170 1.15848 1.16289 1.18082 1.19881 1.20798 1.22300 1.25266 1.27220 1.30922 1.32993 1.34188 1.35527 1.38622 1.40059 1.49018 1.50446 1.52667 1.53900 1.55214 1.70272 1.83286 22.27777 22.36382 22.37315 22.46341 22.47697 22.52829 22.56012 22.57458 22.58664 22.59632 22.60861 22.61673 22.62258 22.64869 22.67197 22.68484 22.68922 22.73387 22.78246 31.42507 31.49313 31.53647 31.55003 41.53582 41.58504 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 O O N 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 -0.276574 -0.269889 -0.078959 -0.246676 -0.052394 0.022173 -0.439277 -0.433423 -0.446278 -0.444040 -0.346553 -0.254824 0.125964 -0.082432 0.191254 0.367426 0.173668 -0.360820 -0.368166 -0.067152 -0.362739 -0.244488 -0.240100 -0.310965 -0.244239 0.217946 0.222582 0.272686 0.218885 0.218310 0.223735 0.222906 0.219687 0.198234 0.203079 0.217301 0.245678 0.266971 0.249289 0.295887 0.268993 0.226121 0.221929 0.250862 0.228423 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 25 O O N N N N C C C C C C C C C C C C C C C C C C C -0.276574 -0.269889 -0.078959 -0.246676 -0.052394 0.022173 0.001250 0.058148 -0.004234 -0.001447 0.054761 0.208155 0.125964 -0.082432 0.191254 0.367426 0.173668 -0.093850 -0.118877 0.228736 -0.093746 -0.018367 -0.018171 -0.060103 -0.015816 0.00000 8.02277114e-01 -5.00720582e-01 3.29782542e-01 3.60824409e+02 5.60120213e+01 2.94641261e+02 2.57635711e+01 -1.59491341e+01 1.39987178e+02 -2.1673 -0.0008 -0.0002 0.0004 5.9624 6.8570 22.0451 33.2820 36.1856 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8685 33.0647 35.9849 40.1263 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