Gaussian 09 GINC-KIMIK2028 CBGUSER 000128775 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.1961999999998 0 1 AuxInfo=1/0/N:22,20,21,14,18,19,11,17,13,9,15,8,10,12,16,23,4,6,7,5,1,2,3/E:(2,3)(5,6)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,11.3,14.3,15.3,16.3,20.2,21.1,23.1/rA:47O1OO1NN2NNCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4;s10;s1s9s10;s8;s11;s13;s2s3s8;s5s14;s15;s15;s18;s19;s20s21;s5s6s7;s8;s9;s9;s10;s11;s11;s13;s13;s14;s14;s17;s17;s4;s4;s18;s19;s20;s21;s2;s22;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3236.inp" -scrdir="/scratch/" chk=000128775.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000128775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 14 14 14 14 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 15.9949146 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 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 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 12 16 42 16 10 36 37 17 23 23 44 45 23 46 47 9 13 16 24 12 25 26 11 12 27 14 28 29 15 30 31 17 32 33 18 19 34 35 20 38 21 39 22 40 22 41 43 1.2311 1.3588 0.9809 1.2238 1.4614 1.0193 1.0196 1.4636 1.2968 1.3771 1.0143 1.0138 1.375 1.0141 1.0142 1.537 1.5427 1.5241 1.0998 1.5256 1.0966 1.0976 1.5346 1.5257 1.0958 1.5354 1.098 1.097 1.5119 1.0981 1.0978 1.5251 1.097 1.096 1.3949 1.395 1.0968 1.0968 1.3949 1.0868 1.3948 1.0867 1.395 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 10 10 36 17 23 23 44 23 23 46 9 9 9 13 13 16 8 8 8 12 12 25 4 4 4 11 11 12 10 10 10 14 14 28 1 1 9 8 8 8 15 15 30 11 11 11 17 17 32 13 13 18 2 2 3 5 5 5 14 14 34 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 5 5 6 2 4 4 4 5 6 6 6 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 42 36 37 37 23 44 45 45 46 47 47 13 16 24 16 24 24 12 25 26 25 26 26 11 12 27 12 27 27 14 28 29 28 29 29 9 10 10 15 30 31 30 31 31 17 32 33 32 33 33 18 19 19 3 8 8 14 34 35 34 35 35 20 38 38 21 39 39 22 40 40 22 41 41 21 43 43 6 7 7 111.8523 109.5885 109.6504 106.1045 116.7509 121.0038 122.2615 116.7345 121.5298 121.082 117.3882 112.0038 110.6932 106.927 112.7834 107.8589 106.1858 115.8149 109.8003 109.2258 108.0194 106.2766 107.3465 111.0141 105.8984 108.8332 112.1119 109.5367 109.3411 111.9763 110.2437 108.8523 108.8285 109.8843 106.9283 122.4339 121.2549 116.205 113.1367 110.2752 110.3327 109.2483 108.1297 105.4065 112.4343 109.2313 110.0522 109.2962 108.4899 107.1952 120.0097 119.9959 119.9944 122.6613 112.1915 125.146 109.8986 110.4865 110.3583 109.2425 108.2677 108.5385 119.999 120.7345 119.2664 120.0094 120.6647 119.3258 120.0018 120.0064 119.9918 119.9962 120.0074 119.9964 119.9991 119.9955 120.0054 127.8628 120.3135 111.8237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 36 36 36 37 37 37 23 23 23 17 17 44 44 45 45 46 46 47 47 13 13 13 16 16 16 24 24 24 9 9 9 16 16 16 24 24 24 9 9 13 13 24 24 8 8 25 25 26 26 4 4 4 12 12 12 27 27 27 4 4 11 11 27 27 10 10 10 28 28 28 29 29 29 8 8 30 30 31 31 11 11 11 32 32 32 33 33 33 13 13 19 19 13 13 18 18 15 15 38 38 15 15 39 39 18 18 40 40 19 19 41 41 2 2 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 16 10 10 10 10 10 10 17 17 17 23 23 23 23 23 23 23 23 23 23 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 8 11 12 27 11 12 27 14 34 35 6 7 5 7 5 7 5 6 5 6 12 25 26 12 25 26 12 25 26 15 30 31 15 30 31 15 30 31 2 3 2 3 2 3 1 10 1 10 1 10 14 28 29 14 28 29 14 28 29 1 9 1 9 1 9 17 32 33 17 32 33 17 32 33 18 19 18 19 18 19 5 34 35 5 34 35 5 34 35 20 38 20 38 21 39 21 39 22 40 22 40 22 41 22 41 21 43 21 43 20 43 20 43 -0.0453 -179.6732 57.6292 179.5461 -63.0029 173.7143 -64.3688 53.0822 -177.7681 61.6084 -58.4351 -0.0078 -179.9969 179.9791 -0.0311 -0.1649 179.825 179.9321 -0.0586 0.0311 -179.9596 -77.7878 44.8539 162.3157 155.4054 -81.9529 35.5089 40.1641 162.8058 -79.7323 157.504 -79.8105 36.2248 -76.8264 45.8591 161.8944 40.1087 162.7942 -81.1705 -116.3633 64.0198 117.2626 -62.3543 -0.6595 179.7236 -2.9953 -179.2892 -126.5726 57.1335 118.492 -57.8019 -179.7754 58.9083 -58.0834 62.0068 -59.3096 -176.3012 -59.5601 179.1236 62.1319 -59.0997 117.2413 62.1111 -121.548 -176.2099 0.1311 177.2182 55.7069 -61.7212 -60.653 177.8357 60.4076 56.1208 -65.3906 177.1813 89.9962 -89.9788 -33.258 146.767 -147.4897 32.5353 -61.443 59.9286 177.9534 60.0313 -178.5971 -60.5724 176.6053 -62.0231 56.0016 -179.9726 0.0721 0.0024 -179.9529 179.9857 0.1259 0.0107 -179.8491 -0.0155 -179.9952 179.9404 -0.0393 -0.0107 -179.9608 179.851 -0.0991 0.0155 179.9951 179.9952 -0.0252 -0.0024 -179.982 179.9477 -0.0319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88126 LenC2= 13874 LenP2D= 42488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 9.84D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00213 0.00295 0.00320 0.00378 0.00399 0.00434 0.00465 0.00718 0.00772 0.01052 0.01549 0.01631 0.01975 0.02100 0.02152 0.02153 0.02156 0.02157 0.02159 0.02164 0.02178 0.02197 0.02262 0.02318 0.02430 0.02910 0.03012 0.03136 0.03393 0.03606 0.03722 0.03928 0.04104 0.04377 0.04701 0.04776 0.04918 0.04938 0.05263 0.05288 0.05358 0.05549 0.06016 0.06112 0.06705 0.08201 0.08831 0.09044 0.09628 0.10953 0.12086 0.12677 0.12938 0.13146 0.13699 0.14739 0.15225 0.15833 0.15916 0.15988 0.15999 0.16001 0.16002 0.16020 0.16031 0.16038 0.16817 0.17238 0.17448 0.18404 0.18562 0.21914 0.21986 0.22003 0.22150 0.22834 0.23315 0.23425 0.23746 0.24337 0.24797 0.25049 0.25124 0.25467 0.25923 0.26286 0.26556 0.28134 0.29066 0.29190 0.29671 0.29936 0.30253 0.30967 0.31748 0.32976 0.33668 0.33746 0.33889 0.33957 0.33981 0.34047 0.34072 0.34157 0.34201 0.34269 0.34401 0.35192 0.35250 0.35269 0.35291 0.35334 0.37339 0.37550 0.40139 0.42235 0.42762 0.44531 0.45244 0.45268 0.45324 0.45449 0.46190 0.46449 0.46496 0.47179 0.47900 0.49762 0.51069 0.51095 0.52210 0.68916 0.88089 0.92780 RFO step: Lambda=-4.35303630D-08. 1 2 0.00104577 0.00000063 0.00000035 0.00000003 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 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 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 2.38513 2.65455 1.88178 2.36462 2.78350 1.93566 1.94029 2.79096 2.48081 2.65423 1.92274 1.91930 2.65319 1.92572 1.92500 2.93454 2.93781 2.87499 2.08925 2.88633 2.09134 2.09874 2.97026 2.90154 2.09568 2.91795 2.09610 2.09328 2.87829 2.08921 2.08825 2.92130 2.09529 2.09531 2.67914 2.68406 2.10958 2.11002 2.67249 2.07149 2.66899 2.07427 2.67178 2.07144 2.67432 2.07151 2.07126 1.90581 1.98396 1.95861 1.97207 2.08248 2.10368 2.08352 2.06182 2.08521 2.00328 2.05320 1.95771 1.90205 1.86794 1.93838 1.90720 1.88800 1.97291 1.94635 1.92393 1.91452 1.84910 1.85064 1.97725 1.88359 1.91482 1.91182 1.87823 1.89694 2.03719 1.88501 1.86631 1.92766 1.86318 1.87772 2.13029 2.10181 2.05097 1.96803 1.89522 1.87625 1.92792 1.90582 1.88833 1.94383 1.91627 1.94105 1.88108 1.89847 1.88107 2.11888 2.09115 2.07302 2.12140 1.93927 2.22212 1.90542 1.94293 1.95931 1.88883 1.90014 1.86536 2.10530 2.07993 2.09788 2.10643 2.08008 2.09667 2.09793 2.09104 2.09422 2.09667 2.09238 2.09413 2.08701 2.09849 2.09769 2.21376 2.09001 1.97927 0.00799 3.12184 0.80792 2.92778 -1.29129 -1.45708 0.66277 2.72689 -2.91989 1.27915 -0.81123 -0.13705 2.98443 2.72450 -0.39807 -0.13410 3.02651 2.53186 -0.62727 -0.05077 3.07329 -1.25249 0.91428 2.96503 2.87694 -1.23947 0.81128 0.83907 3.00584 -1.22660 2.83169 -1.30900 0.73018 -1.31827 0.82422 2.86340 0.76318 2.90567 -1.33834 -1.32684 1.78502 2.79112 -0.38020 0.69821 -2.47311 -0.24968 2.90819 -2.43378 0.72410 1.85904 -1.26626 -3.02786 1.07211 -0.94430 1.15140 -1.03182 -3.04823 -0.90797 -3.09119 1.17559 -0.67333 2.45226 1.48665 -1.67095 -2.74887 0.37672 2.88360 0.80150 -1.27885 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0.00024 0.00020 0.00017 0.00001 0.00008 0.00003 0.00005 0.00012 0.00007 0.00011 0.00018 0.00013 -0.00079 -0.00081 -0.00080 -0.00081 -0.00083 -0.00084 0.00030 0.00028 0.00028 0.00023 0.00021 0.00021 0.00024 0.00022 0.00022 -0.00003 -0.00007 -0.00002 -0.00005 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00004 0.00004 0.00004 -0.00002 0.00003 -0.00003 0.00004 0.00004 0.00003 0.00004 -0.00006 -0.00006 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00010 0.00003 0.00006 -0.00011 0.00003 -0.00001 0.00001 0.00002 -0.00005 0.00000 0.00001 -0.00010 0.00009 -0.00007 0.00005 0.00000 -0.00002 0.00002 0.00034 -0.00016 -0.00002 -0.00005 -0.00002 -0.00002 -0.00007 0.00000 0.00001 -0.00006 0.00000 -0.00003 0.00003 -0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00005 -0.00006 -0.00012 -0.00019 -0.00004 0.00007 -0.00019 -0.00015 0.00005 -0.00007 -0.00005 0.00001 0.00015 -0.00010 0.00004 -0.00012 0.00000 0.00000 0.00009 -0.00013 0.00007 -0.00007 0.00002 0.00000 0.00001 0.00013 -0.00013 -0.00016 0.00016 -0.00005 -0.00005 -0.00016 0.00012 0.00009 0.00006 -0.00004 0.00002 0.00002 0.00005 0.00001 -0.00010 0.00002 -0.00002 0.00005 -0.00002 -0.00006 0.00005 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00002 -0.00003 -0.00013 0.00015 -0.00003 0.00007 0.00004 -0.00005 -0.00003 -0.00001 0.00000 -0.00004 0.00004 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00012 -0.00006 0.00017 0.00004 0.00001 -0.00063 -0.00078 -0.00051 -0.00020 -0.00035 -0.00008 -0.00139 -0.00136 -0.00143 0.00014 0.00003 0.00000 0.00011 0.00115 0.00126 0.00040 0.00030 0.00053 0.00043 -0.00021 -0.00004 -0.00004 -0.00038 -0.00021 -0.00021 -0.00041 -0.00024 -0.00023 0.00025 0.00031 0.00031 0.00048 0.00054 0.00055 0.00043 0.00049 0.00050 0.00118 0.00115 0.00103 0.00100 0.00115 0.00111 -0.00006 -0.00007 -0.00023 -0.00025 -0.00026 -0.00028 0.00023 0.00015 0.00018 0.00030 0.00022 0.00026 0.00028 0.00020 0.00023 0.00049 0.00050 0.00042 0.00043 0.00024 0.00025 0.00004 0.00010 0.00006 0.00004 0.00010 0.00006 0.00022 0.00028 0.00024 -0.00086 -0.00092 -0.00092 -0.00098 -0.00097 -0.00103 0.00030 0.00034 0.00029 0.00021 0.00025 0.00020 0.00025 0.00029 0.00024 -0.00008 -0.00013 -0.00002 -0.00007 0.00008 0.00008 0.00002 0.00002 -0.00001 -0.00002 0.00004 0.00002 0.00001 -0.00005 0.00001 -0.00005 0.00004 0.00003 0.00005 0.00005 -0.00004 -0.00004 0.00002 0.00002 2.38515 2.65457 1.88177 2.36463 2.78340 1.93569 1.94034 2.79086 2.48084 2.65422 1.92275 1.91932 2.65315 1.92572 1.92502 2.93444 2.93789 2.87492 2.08929 2.88633 2.09132 2.09876 2.97061 2.90138 2.09566 2.91790 2.09608 2.09326 2.87823 2.08921 2.08826 2.92124 2.09529 2.09528 2.67917 2.68404 2.10962 2.11005 2.67246 2.07147 2.66902 2.07427 2.67180 2.07144 2.67430 2.07150 2.07126 1.90586 1.98391 1.95849 1.97188 2.08243 2.10375 2.08333 2.06166 2.08526 2.00321 2.05315 1.95772 1.90221 1.86785 1.93843 1.90708 1.88800 1.97290 1.94645 1.92380 1.91459 1.84903 1.85066 1.97726 1.88360 1.91494 1.91169 1.87806 1.89710 2.03714 1.88496 1.86615 1.92778 1.86326 1.87778 2.13025 2.10183 2.05099 1.96808 1.89522 1.87616 1.92794 1.90580 1.88838 1.94382 1.91621 1.94110 1.88106 1.89846 1.88111 2.11889 2.09116 2.07300 2.12138 1.93914 2.22228 1.90538 1.94301 1.95935 1.88878 1.90011 1.86535 2.10530 2.07989 2.09792 2.10645 2.08008 2.09665 2.09794 2.09104 2.09421 2.09667 2.09238 2.09413 2.08700 2.09849 2.09770 2.21364 2.08995 1.97944 0.00803 3.12185 0.80729 2.92699 -1.29180 -1.45728 0.66242 2.72681 -2.92128 1.27779 -0.81266 -0.13691 2.98446 2.72450 -0.39796 -0.13295 3.02777 2.53226 -0.62697 -0.05023 3.07372 -1.25270 0.91424 2.96499 2.87656 -1.23969 0.81107 0.83866 3.00560 -1.22683 2.83194 -1.30869 0.73049 -1.31779 0.82476 2.86395 0.76361 2.90617 -1.33784 -1.32566 1.78617 2.79215 -0.37920 0.69936 -2.47200 -0.24974 2.90812 -2.43401 0.72385 1.85878 -1.26654 -3.02763 1.07225 -0.94412 1.15170 -1.03160 -3.04797 -0.90769 -3.09099 1.17582 -0.67284 2.45276 1.48707 -1.67051 -2.74863 0.37697 2.88364 0.80160 -1.27879 -1.23800 2.96315 0.88276 0.79858 -1.28346 2.91934 1.76617 -1.35743 -0.35798 2.80160 -2.43265 0.72693 -1.07877 1.03862 3.05999 1.02407 3.14146 -1.12036 3.05903 -1.10676 0.91460 -3.12905 0.00013 -0.00526 3.12392 3.12950 -0.01535 0.00543 -3.13943 0.00165 -3.14052 -3.12740 0.01362 -0.00198 3.13708 -3.14028 -0.00121 0.00188 -3.13913 -3.13914 0.00305 -0.00171 3.13929 -3.14078 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000009 0.004906 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.025553e-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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 12 16 42 16 10 36 37 17 23 23 44 45 23 46 47 9 13 16 24 12 25 26 11 12 27 14 28 29 15 30 31 17 32 33 18 19 34 35 20 38 21 39 22 40 22 41 43 1.2622 1.4047 0.9958 1.2513 1.473 1.0243 1.0268 1.4769 1.3128 1.4046 1.0175 1.0156 1.404 1.019 1.0187 1.5529 1.5546 1.5214 1.1056 1.5274 1.1067 1.1106 1.5718 1.5354 1.109 1.5441 1.1092 1.1077 1.5231 1.1056 1.1051 1.5459 1.1088 1.1088 1.4177 1.4203 1.1163 1.1166 1.4142 1.0962 1.4124 1.0977 1.4138 1.0962 1.4152 1.0962 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 10 10 36 17 23 23 44 23 23 46 9 9 9 13 13 16 8 8 8 12 12 25 4 4 4 11 11 12 10 10 10 14 14 28 1 1 9 8 8 8 15 15 30 11 11 11 17 17 32 13 13 18 2 2 3 5 5 5 14 14 34 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 5 5 6 2 4 4 4 5 6 6 6 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 42 36 37 37 23 44 45 45 46 47 47 13 16 24 16 24 24 12 25 26 25 26 26 11 12 27 12 27 27 14 28 29 28 29 29 9 10 10 15 30 31 30 31 31 17 32 33 32 33 33 18 19 19 3 8 8 14 34 35 34 35 35 20 38 38 21 39 39 22 40 40 22 41 41 21 43 43 6 7 7 109.1949 113.6728 112.2203 112.9911 119.3171 120.532 119.3767 118.1334 119.4735 114.7795 117.6395 112.1685 108.9795 107.0252 111.0613 109.2743 108.1745 113.0391 111.5178 110.233 109.6938 105.9454 106.0336 113.2883 107.9216 109.7109 109.5391 107.6145 108.6866 116.7225 108.0031 106.9317 110.4469 106.7522 107.5855 122.0568 120.4247 117.5118 112.7599 108.588 107.5015 110.4618 109.1956 108.1933 111.3734 109.7941 111.214 107.7778 108.7741 107.7776 121.4031 119.8138 118.7752 121.5475 111.1121 127.3183 109.1724 111.3217 112.2602 108.2219 108.8698 106.8773 120.6249 119.1714 120.1999 120.6895 119.1797 120.1305 120.2023 119.8078 119.9899 120.1305 119.8847 119.9846 119.5767 120.2344 120.1889 126.8389 119.7486 113.4037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 36 36 36 37 37 37 23 23 23 17 17 44 44 45 45 46 46 47 47 13 13 13 16 16 16 24 24 24 9 9 9 16 16 16 24 24 24 9 9 13 13 24 24 8 8 25 25 26 26 4 4 4 12 12 12 27 27 27 4 4 11 11 27 27 10 10 10 28 28 28 29 29 29 8 8 30 30 31 31 11 11 11 32 32 32 33 33 33 13 13 19 19 13 13 18 18 15 15 38 38 15 15 39 39 18 18 40 40 19 19 41 2 2 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 16 16 10 10 10 10 10 10 17 17 17 23 23 23 23 23 23 23 23 23 23 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 8 11 12 27 11 12 27 14 34 35 6 7 5 7 5 7 5 6 5 6 12 25 26 12 25 26 12 25 26 15 30 31 15 30 31 15 30 31 2 3 2 3 2 3 1 10 1 10 1 10 14 28 29 14 28 29 14 28 29 1 9 1 9 1 9 17 32 33 17 32 33 17 32 33 18 19 18 19 18 19 5 34 35 5 34 35 5 34 35 20 38 20 38 21 39 21 39 22 40 22 40 22 41 22 41 21 43 21 43 20 43 20 0.4575 178.8681 46.2904 167.7493 -73.9855 -83.4848 37.9741 156.2393 -167.2973 73.2899 -46.48 -7.8526 170.9955 156.1024 -22.8079 -7.6836 173.4062 145.0648 -35.9397 -2.9088 176.0867 -71.7624 52.3843 169.8837 164.8367 -71.0166 46.4827 48.0752 172.2219 -70.2787 162.2441 -75.0002 41.836 -75.5315 47.2242 164.0605 43.7271 166.4827 -76.681 -76.0224 102.2744 159.9195 -21.7837 40.0044 -141.6988 -14.3058 166.6273 -139.4451 41.488 106.5154 -72.5515 -173.4833 61.4272 -54.1045 65.9705 -59.119 -174.6506 -52.0228 -177.1122 67.3561 -38.5789 140.504 85.1789 -95.7382 -157.4985 21.5844 165.2181 45.9224 -73.2725 -70.934 169.7703 50.5754 45.7429 -73.5527 167.2523 101.2436 -77.7223 -20.4581 160.5761 -139.3247 41.7094 -61.8262 59.4889 175.3079 58.6627 179.9777 -64.2033 175.2553 -63.4296 52.3894 -179.2764 0.015 -0.3001 178.9913 179.3028 -0.8843 0.3098 -179.8773 0.0952 -179.9371 -179.1889 0.7788 -0.1142 179.7443 -179.9254 -0.0668 0.1053 -179.8606 -179.8623 0.1718 -0.0958 179.8702 -179.9542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1961999999998 AuxInfo=1/0/N:22,20,21,14,18,19,11,17,13,9,15,8,10,12,16,23,4,6,7,5,1,2,3/E:(2,3)(5,6)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,11.3,14.3,15.3,16.3,20.2,21.1,23.1/rA:47O1OO1NN2NNCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4;s10;s1s9s10;s8;s11;s13;s2s3s8;s5s14;s15;s15;s18;s19;s20s21;s5s6s7;s8;s9;s9;s10;s11;s11;s13;s13;s14;s14;s17;s17;s4;s4;s18;s19;s20;s21;s2;s22;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.788657 0.000000 5.202999 2.266929 0.000000 2.853373 6.212765 6.421699 0.000000 5.798232 9.565614 8.663410 5.255036 0.000000 7.476332 11.390491 10.442553 7.412279 2.402106 0.000000 8.005846 11.836095 10.874017 7.095323 2.317796 2.279237 0.000000 2.876611 2.394524 2.442966 4.757895 7.328812 9.039706 9.633117 0.000000 2.420271 3.451939 3.080700 3.516969 6.129047 8.062242 8.387582 1.537013 0.000000 2.406706 5.808875 5.590651 1.461429 4.361152 6.529586 6.443843 3.975585 2.590559 0.000000 3.041069 7.052637 6.654502 2.469677 2.974757 5.046721 5.088190 4.953731 3.693711 1.534617 0.000000 1.231062 4.573304 4.580870 2.384335 5.313888 7.236742 7.547864 2.594661 1.525642 1.525684 2.538779 0.000000 3.337660 3.491070 3.112888 5.663828 7.187146 8.559846 9.492504 1.542735 2.553286 4.658736 5.223617 3.290298 0.000000 3.632145 7.162175 6.357586 3.835065 2.447008 4.314603 4.762383 4.888654 3.765906 2.544844 1.535448 3.055692 4.785308 0.000000 4.130650 3.714586 3.912736 6.747070 8.420253 9.593793 10.710487 2.549269 3.870808 5.905714 6.436763 4.438426 1.511884 6.066015 0.000000 4.299046 1.358820 1.223806 5.758719 8.497221 10.286322 10.765746 1.524110 2.518111 5.070550 6.199433 3.871351 2.554214 6.100281 3.233191 0.000000 4.836737 8.597414 7.737014 5.012822 1.463644 2.809404 3.638727 6.266479 5.254246 3.907146 2.543819 4.475547 5.934209 1.525143 7.090270 7.515310 0.000000 5.439720 3.776730 3.893410 7.937849 9.598654 10.744227 11.880281 3.376328 4.817284 7.090343 7.699880 5.637171 2.518141 7.246998 1.394888 3.458557 8.274250 0.000000 3.999583 4.562539 5.161944 6.814542 8.568946 9.589885 10.816429 3.376047 4.535296 6.134791 6.528956 4.669878 2.518033 6.316507 1.394966 4.309351 7.209426 2.416016 0.000000 6.407191 4.663378 5.132548 9.022695 10.765309 11.779611 13.032492 4.604181 6.083896 8.271934 8.850876 6.779569 3.801371 8.446395 2.416030 4.646058 9.399832 1.394916 2.789690 0.000000 5.240074 5.319983 6.150705 8.052197 9.858080 10.736973 12.070463 4.604053 5.863178 7.469094 7.853409 5.999393 3.801305 7.662845 2.416142 5.309994 8.477435 2.789901 1.394822 2.416085 0.000000 6.323494 5.363550 6.138422 9.073272 10.881873 11.776249 13.119548 5.108623 6.526855 8.436989 8.918082 6.933304 4.301752 8.627951 2.789868 5.450141 9.489895 2.416142 2.415914 1.394979 1.394888 0.000000 6.943900 10.804954 9.863691 6.445560 1.296760 1.377102 1.375013 8.530075 7.385303 5.627481 4.192145 6.551433 8.272051 3.647297 9.440485 9.719397 2.352119 10.612223 9.524963 11.735243 10.761878 11.803155 0.000000 2.552556 2.352633 3.264636 4.634994 7.769447 9.464568 10.064680 1.099780 2.134536 4.141642 5.168348 2.672646 2.151789 5.357757 2.631258 2.113508 6.708850 3.551207 3.057840 4.552438 4.179126 4.811710 8.964598 0.000000 3.135955 4.122257 3.103303 4.016199 5.607371 7.502789 7.846183 2.169488 1.096551 2.802895 3.616261 2.136591 2.683398 3.293735 4.169780 2.945065 4.740937 5.035138 4.982053 6.383624 6.341827 6.941486 6.839290 3.035191 0.000000 3.074393 3.299996 3.063214 3.397247 6.647536 8.743608 8.816808 2.162931 1.097627 2.780637 4.144811 2.114487 3.475304 4.436862 4.694217 2.576877 5.960704 5.496645 5.389324 6.737821 6.650622 7.239345 7.935566 2.591300 1.767743 0.000000 3.276484 5.786802 5.259472 2.090546 4.476103 6.771968 6.484280 4.112023 2.584087 1.095768 2.163432 2.153088 4.888018 2.780792 6.262082 4.952146 4.183742 7.320732 6.705938 8.586419 8.068635 8.915280 5.767038 4.487282 2.533971 2.518690 0.000000 2.817927 7.335327 7.188161 2.723530 3.359827 5.065848 5.360177 5.212731 4.166038 2.174087 1.097977 2.786933 5.370562 2.156699 6.394153 6.588055 2.782312 7.733911 6.250390 8.770527 7.494999 8.666205 4.404498 5.240918 4.264132 4.716641 3.075364 0.000000 4.025859 7.918555 7.467711 2.695289 2.609703 4.834752 4.420067 5.921490 4.561956 2.155523 1.096957 3.474525 6.271482 2.169486 7.517992 7.078183 2.762810 8.763769 7.622063 9.932809 8.941567 10.011742 3.771606 6.143929 4.432101 4.838709 2.495841 1.763595 0.000000 4.227268 3.853700 2.807943 6.285080 7.274411 8.594977 9.535325 2.181727 2.969526 5.138504 5.637259 3.945487 1.098095 4.953824 2.141544 2.708697 6.046148 2.655616 3.352773 4.021531 4.512348 4.777790 8.327011 3.053976 2.718170 3.814537 5.169962 5.933950 6.629493 0.000000 2.840972 4.419472 4.026127 5.256856 6.297337 7.562661 8.591700 2.182257 2.640830 4.170750 4.460090 2.903131 1.097828 3.948514 2.126963 3.479416 4.984471 3.343851 2.632459 4.499328 3.999001 4.759126 7.335465 2.634183 2.665029 3.711490 4.544159 4.510499 5.533881 1.746874 0.000000 4.218638 7.086115 6.006533 4.104897 2.689716 4.709693 4.868765 4.939109 3.703265 2.746496 2.161159 3.367442 4.945451 1.096996 6.353178 5.940936 2.152951 7.410394 6.818293 8.694225 8.195310 9.039584 3.903985 5.573257 3.002993 4.226610 2.529700 3.061326 2.529707 4.920901 4.280793 0.000000 3.138261 6.508391 5.743355 4.151871 3.383993 4.891507 5.687882 4.148222 3.292041 2.806193 2.170882 2.722125 3.819928 1.095967 5.040956 5.433812 2.141821 6.227976 5.293312 7.400729 6.633306 7.574768 4.469551 4.633616 2.847222 4.167124 3.156215 2.493209 3.076308 4.019023 2.915844 1.765047 0.000000 4.720550 8.853008 8.219014 5.158640 2.114016 2.804819 3.981689 6.493742 5.615481 4.215023 2.779832 4.640340 6.082387 2.152154 7.070729 7.859417 1.096847 8.324684 6.977581 9.343207 8.165733 9.272770 2.678793 6.787111 5.267846 6.390765 4.733505 2.567072 3.091536 6.339710 5.046904 3.057243 2.476795 0.000000 5.445548 8.816204 7.744456 5.913668 2.112365 2.760765 3.964140 6.472324 5.594154 4.680775 3.475612 5.057237 5.933474 2.139540 7.064586 7.647697 1.096773 8.146831 7.281135 9.270300 8.519366 9.436206 2.655398 7.032710 4.927261 6.369747 4.834927 3.760114 3.769991 5.874646 5.007265 2.465035 2.422257 1.780715 0.000000 3.807628 7.122292 7.206893 1.019304 5.040903 7.248585 6.637718 5.689837 4.356820 2.042938 2.653330 3.290381 6.568728 4.081946 7.707922 6.635513 5.088758 8.898245 7.787718 10.008984 9.036020 10.070565 6.168856 5.631188 4.706524 4.164909 2.397032 2.997055 2.443385 7.118981 6.118282 4.272835 4.628273 5.288686 6.050406 0.000000 3.153558 5.661302 6.024379 1.019609 6.133612 8.346909 7.981234 4.563912 3.393427 2.043906 3.354560 2.606617 5.697620 4.578463 6.749976 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5.743429 6.162315 2.898287 6.992727 5.871191 8.124981 7.180302 8.210860 4.682372 5.065375 3.840156 4.652614 3.085562 0.000000 4.150756 7.443105 7.453727 2.721489 2.473224 4.762896 4.366000 5.690262 4.418063 2.170645 1.107714 3.473945 5.766094 2.144138 7.101313 6.837932 2.637322 8.273314 7.408188 9.514997 8.771081 9.740010 3.682198 6.085676 4.119896 4.885249 2.520031 1.788803 0.000000 4.138581 4.043582 2.586566 6.136818 6.449405 7.750905 8.697265 2.175967 2.932766 4.875239 4.860355 3.795945 1.105561 4.121620 2.172443 2.667200 5.150360 2.683680 3.441158 4.085781 4.618413 4.879072 7.488858 3.078255 2.732713 3.853599 5.102662 4.936724 5.907511 0.000000 2.698472 4.558637 3.933078 4.943889 5.985450 7.459047 8.331283 2.161310 2.652476 3.901858 3.863667 2.744462 1.105054 3.624554 2.155891 3.453497 4.714696 3.370535 2.722011 4.552887 4.094692 4.845637 7.112225 2.600782 2.843723 3.728390 4.488438 3.628884 4.965636 1.790614 0.000000 4.496586 6.130877 5.596675 4.174548 2.672661 4.693448 4.750442 4.570780 3.384919 2.814166 2.184774 3.418780 4.594857 1.108779 6.088284 5.317558 2.160056 6.960140 6.862220 8.335154 8.252101 8.909959 3.849396 5.369689 2.514499 3.917359 2.538668 3.102474 2.568933 4.306018 4.167423 0.000000 3.721453 5.849364 5.065543 4.391174 3.415909 5.000281 5.732247 3.780729 3.084353 3.039379 2.202897 3.002218 3.294760 1.108790 4.664180 4.794523 2.173127 5.587887 5.376478 6.897352 6.725798 7.392457 4.535075 4.541672 2.439368 4.021581 3.338659 2.495235 3.075833 3.089355 2.663439 1.791518 0.000000 5.322154 8.324889 7.532872 5.235651 2.150926 3.015821 4.182483 6.177766 5.424554 4.310786 2.772019 4.857940 5.512546 2.171465 6.648113 7.290144 1.116344 7.569278 7.108994 8.739284 8.342139 9.088333 2.843575 6.787207 4.849370 6.288107 4.747288 2.670509 2.915994 5.345128 4.645577 3.076819 2.510236 0.000000 6.037192 8.018535 6.919589 6.023205 2.162730 2.772148 3.998529 6.128692 5.369289 4.814049 3.508833 5.286085 5.510732 2.180137 6.761184 6.923641 1.116572 7.447552 7.544236 8.719401 8.800878 9.332783 2.685942 6.965225 4.502387 6.154284 4.884509 3.862958 3.696659 5.011829 4.931087 2.510507 2.447367 1.793522 0.000000 3.717288 7.254088 8.003412 1.024308 4.872571 7.160950 6.408012 5.905660 4.614873 2.104853 2.714955 3.353664 6.449220 4.168797 7.636608 7.073838 5.053181 8.952237 7.640582 10.084032 8.937604 10.082222 6.006989 5.906067 4.843086 4.695189 2.555267 3.005489 2.464802 6.921017 5.739563 4.390942 4.816782 5.216901 6.079742 0.000000 2.339164 6.414511 7.287185 1.026755 5.750951 7.941934 7.621907 4.942529 3.973513 2.089907 2.973227 2.508937 5.473645 4.403315 6.446623 6.248175 5.497204 7.824344 6.237080 8.831317 7.458950 8.676362 6.967323 4.699643 4.526145 4.181514 2.967546 2.840217 3.306977 6.166563 4.763748 4.818174 4.672900 5.475832 6.457731 1.710265 0.000000 5.969485 4.607349 2.842967 8.329456 8.806653 9.852917 11.010596 3.654722 4.959409 7.183246 7.266451 5.912664 2.767004 6.548073 2.174078 3.417188 7.448751 1.096185 3.434550 2.182026 3.919922 3.445479 9.762582 4.171058 4.971109 5.659726 7.417235 7.222675 8.332922 2.451244 3.681888 6.715301 5.485774 7.541953 7.161260 9.190835 8.222979 0.000000 3.139621 5.091563 5.128920 5.877012 8.179486 9.660053 10.515702 3.259790 4.235837 5.382248 5.678710 4.011475 2.737036 5.920436 2.177716 4.419123 6.982339 3.435604 1.097654 3.919677 2.180833 3.445608 9.319449 2.740103 4.924226 5.014930 6.155670 5.145752 6.729104 3.772961 2.552455 6.530342 5.090868 6.689918 7.330794 6.768191 5.289758 4.338339 0.000000 7.541036 6.241295 4.972520 10.172876 11.026181 11.946549 13.264072 5.580591 7.059509 9.209449 9.328013 7.814474 4.741317 8.775863 3.450118 5.378771 9.614587 2.177790 3.918177 1.096160 3.439514 2.179413 11.961562 5.686571 7.282504 7.712983 9.587225 9.084722 10.422672 4.779328 5.493256 9.077851 7.686257 9.521977 9.364584 11.079818 9.871274 2.510547 5.015824 0.000000 5.569120 6.600772 6.552583 8.279252 10.533582 11.792152 12.858213 5.326232 6.567366 7.881436 8.150511 6.491002 4.723374 8.318632 3.452241 6.061377 9.260285 3.919994 2.176984 3.439297 1.096194 2.180596 11.605294 4.730742 7.248629 7.247725 8.644235 7.537900 9.189374 5.575672 4.809425 8.942117 7.410830 8.865169 9.498549 9.165052 7.596089 5.016103 2.509546 4.347199 0.000000 5.666501 0.995793 2.390148 7.202405 9.405720 11.271958 11.451568 3.281244 3.907937 6.365037 7.364988 5.234712 4.478790 7.128704 4.898697 1.970957 8.559420 5.062345 5.674977 5.950109 6.479334 6.606049 10.591305 3.470330 4.327093 3.477910 6.096439 7.786161 8.249246 4.602864 5.372685 6.752140 6.564951 9.066062 8.608392 8.121673 7.361771 4.841401 5.936702 6.394797 7.253998 0.000000 7.391825 7.084547 6.498635 10.158112 11.766868 12.802847 14.078641 6.222995 7.694314 9.497106 9.693420 8.046860 5.466692 9.503759 3.943740 6.444922 10.379669 3.445693 3.444071 2.181959 2.182683 1.096065 12.765914 5.906770 8.189310 8.356883 10.094614 9.218655 10.783639 5.955812 5.920082 9.999652 8.462974 10.083544 10.360127 11.075027 9.622151 4.352405 4.351966 2.513670 2.514190 7.453102 0.000000 9.149320 11.489319 10.424296 8.416352 3.300294 1.017472 2.548045 9.659192 8.752487 7.564227 6.132417 8.445622 9.055103 5.321408 10.242165 10.457796 3.839657 10.900841 10.918240 12.102933 12.117234 12.671879 2.111883 10.445001 7.895574 9.414865 7.567119 6.403986 5.697871 8.565914 8.385508 5.513449 5.913130 4.014894 3.576129 8.069066 8.918937 10.600505 10.622793 12.700637 12.723933 12.055177 13.648863 0.000000 7.784593 10.323040 9.226438 7.438309 2.698076 1.015648 3.280719 8.319821 7.560017 6.519133 5.004677 7.204378 7.576165 4.147438 8.677657 9.222252 2.609401 9.366449 9.290978 10.521862 10.453368 11.025550 2.098545 9.063021 6.777741 8.351432 6.705807 5.094730 4.806941 7.149375 6.848970 4.609428 4.555483 2.496262 2.358852 7.237217 7.806526 9.152877 9.005052 11.154731 11.038578 10.946407 11.985705 1.743942 0.000000 9.188960 11.832075 11.221331 7.722464 3.206449 2.581612 1.019049 10.159356 8.965426 7.207321 5.972416 8.438282 9.884949 5.669352 11.209883 11.029718 4.487420 12.077071 11.762941 13.345288 13.059932 13.804522 2.101815 10.827382 8.222940 9.421600 7.107843 6.387034 5.149642 9.572509 9.151447 5.723944 6.590783 4.794331 4.758083 7.115093 8.345288 11.858820 11.276280 14.062421 13.577121 12.447993 14.826961 2.514042 3.558620 0.000000 8.123581 10.533119 10.136753 6.443608 2.492190 3.256126 1.018668 9.055040 7.733775 5.931859 4.932099 7.254939 9.012485 4.742768 10.429550 9.863432 3.954216 11.348002 11.009897 12.672596 12.368935 13.146063 2.051296 9.706406 7.018124 8.048750 5.667346 5.576974 4.046047 8.746780 8.349921 4.581138 5.782648 4.544526 4.393147 5.842482 7.194834 11.121852 10.495012 13.420455 12.906680 11.132912 14.204670 3.542771 4.113999 1.743353 0.000000 0.3515491 0.0968281 0.0904730 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= 260 261 261 261 261 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88126 LenC2= 14019 LenP2D= 42843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.07D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 262 262 262 263 263 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1066.82243657817 -1066.80211530757 0.020321270596 -1067.22411880078 -0.422003493210 -1067.18224945088 0.041869349903 -1067.35887182882 -0.176622377938 -1067.38372407585 -0.024852247032 -1067.38598789104 -0.002263815190 -1067.38622062484 -0.000232733803 -1067.38623172578 -0.000011100939 -1067.38618872366 0.000043002120 -1067.38618885228 -0.000000128618 -1067.38618911041 -0.000000258127 -1067.38618925666 -0.000000146256 -1067.38618927878 -0.000000022119 -1067.38618928038 -0.000000001603 -1067.38618928046 -0.000000000075 -1067.38618928047 -0.000000000008 -1067.38618928 17 1.063504477433e+03 -6.207885205891e+03 2.219167264606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78209112e+00 -3.53843456e-01 -6.79277307e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 7 7 7 7 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 -0.012585849 -0.023879767 0.025905161 -0.012020952 0.005082773 0.026569079 0.002156080 0.008177886 -0.046577157 0.005381857 0.010012185 0.011902955 -0.009133761 0.011752689 0.001138488 -0.003279841 -0.027490326 -0.000990222 0.026656117 0.011064114 -0.000863631 -0.001329804 0.003142723 0.016898085 -0.002381994 -0.000598439 -0.004275774 0.000742556 -0.003795075 0.001054162 -0.003502910 -0.003037613 -0.003102268 -0.000612311 0.010789781 -0.021508789 -0.000963283 -0.006718578 -0.005739632 0.001908104 0.004459793 0.003090508 0.016146455 0.009965543 -0.008769767 0.019004470 -0.023065266 0.021292892 0.002563926 0.008959703 -0.002887433 -0.006925761 0.001828896 -0.007247476 0.004700847 -0.002917099 0.009808329 -0.009708806 0.000175701 -0.006112330 0.000557013 -0.004841100 0.009857412 -0.011108062 -0.006579996 0.004188868 0.005081576 0.007499933 0.000423087 -0.000415926 -0.001800766 0.004096362 0.004512723 0.002418761 -0.007687010 0.003234347 0.008532618 -0.002945716 0.001095599 -0.000273719 -0.017378424 -0.003743477 -0.000096889 0.006492197 0.006682761 0.001164330 -0.002185761 0.000395073 0.003707307 -0.006838744 0.005611694 0.002896587 0.004945208 0.002126139 0.002810701 -0.006858507 -0.008221634 -0.004114401 0.000459574 -0.004182477 -0.008395455 0.009081030 -0.003976494 -0.009247441 -0.008517992 0.012328475 0.000027942 0.005541708 -0.010704485 0.006550566 0.005327426 0.001783420 0.003458475 -0.006277210 0.006467426 0.001806423 0.002055846 -0.005780213 -0.000431601 -0.003749497 0.000231869 -0.003300744 0.005934163 -0.007396067 0.006796783 -0.008152844 -0.005562818 -0.003606861 0.002247725 0.000761689 -0.002240787 -0.000116743 -0.002116410 0.002435178 0.000289454 0.001344620 -0.000030584 -0.000069746 -0.005821498 0.000945115 0.000252955 0.046577157 0.009361549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1067.41455622447 -1067.41457088684 -0.000014662366 -1067.41457014976 0.000000737084 -1067.41457105050 -0.000000900745 -1067.41457106767 -0.000000017164 -1067.41457107075 -0.000000003085 -1067.41457107157 -0.000000000820 -1067.41457107160 -0.000000000030 -1067.41457107162 -0.000000000022 -1067.41457107 9 1.062203759630e+03 -6.204790857820e+03 2.218304997287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809761 -18.767460 -18.764666 -14.015212 -14.004630 -13.965221 -13.957189 -10.036199 -9.996654 -9.993429 -9.934179 -9.925327 -9.919417 -9.919203 -9.904682 -9.898402 -9.896201 -9.895965 -9.895692 -9.892345 -9.892019 -9.891846 -9.888904 -1.015685 -0.960658 -0.935475 -0.891145 -0.800603 -0.796640 -0.788080 -0.770478 -0.747293 -0.705482 -0.687792 -0.662240 -0.658192 -0.628572 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2.108230 2.107349 2.299672 2.321318 2.483911 2.357701 2.249099 2.425694 2.474601 2.460412 2.676497 2.504183 2.695040 2.574412 2.779558 2.719254 2.851853 2.706171 2.817813 2.966002 2.875930 2.914073 2.934631 3.113292 2.951536 2.939982 2.892425 2.910264 2.887453 2.988461 2.914352 2.985120 2.979113 2.844721 3.046772 2.838092 2.710740 2.942071 2.632292 2.765670 2.676958 2.658551 2.773813 2.612310 2.841110 2.844647 2.723710 2.742207 2.954835 2.952870 3.134860 2.859629 2.794248 3.188242 3.120480 3.335291 3.061814 3.660671 2.990399 3.193615 4.870592 5.150596 5.088655 57.408959 57.400455 57.408268 57.410063 57.411744 57.410776 57.406277 57.400419 57.406562 57.386136 57.397530 57.379343 57.395901 57.385466 57.387850 57.381786 80.072460 80.073855 80.072682 80.071250 105.853155 105.841537 105.842049 1.062203759630D+03 PT14482.400S Thu Jul 6 13:25:39 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O N N N N 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 -0.160841 -0.391679 -0.221101 -0.540198 -0.103725 -0.666607 -0.655418 -0.088206 -0.601154 -0.241141 -0.411353 0.197021 -0.644072 -0.401357 0.492652 0.117052 -0.476979 -0.410012 -0.424944 -0.240877 -0.230723 -0.246319 0.245388 0.282848 0.269473 0.244513 0.211437 0.229180 0.240741 0.239312 0.235396 0.204153 0.197499 0.201898 0.204797 0.264180 0.251528 0.242578 0.262211 0.228128 0.229670 0.376099 0.230567 0.298114 0.345233 0.288882 0.326155 0.00000 -13.96522 -13.95719 -10.03620 -9.99665 -9.99343 -9.93418 -9.92533 -9.91942 -9.91920 -9.90468 -9.89840 -9.89620 -9.89597 -9.89569 -9.89235 -9.89202 -9.89185 -9.88890 -1.01569 -0.96066 -0.93547 -0.89114 -0.80060 -0.79664 -0.78808 -0.77048 -0.74729 -0.70548 -0.68779 -0.66224 -0.65819 -0.62857 -0.60684 -0.58208 -0.55173 -0.53518 -0.53301 -0.52146 -0.50664 -0.49298 -0.48071 -0.47829 -0.46814 -0.45147 -0.43977 -0.43077 -0.42677 -0.41636 -0.41173 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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 1.13253 0.85914 0.97441 0.87334 1.24853 0.97699 1.14320 0.38535 0.34650 0.28414 1.13238 0.85935 0.95487 0.89059 1.19289 1.07640 1.17277 0.43285 0.30888 0.39549 1.13254 0.85915 0.97619 0.85476 1.08828 1.21026 1.07751 0.39426 0.40432 0.23848 1.15928 0.83117 0.82886 0.78706 0.98528 1.18848 0.90955 0.20411 0.51888 0.17743 1.15966 0.83052 0.87053 0.71549 0.88424 1.08054 0.98495 -0.06076 0.33222 0.31859 1.15908 0.83143 0.81889 0.72008 1.03368 0.96731 1.14957 0.30131 0.21033 0.46713 1.15913 0.83131 0.82373 0.73844 0.94638 0.97379 1.21725 0.16646 0.20892 0.56893 1.17429 0.81401 0.72673 0.59549 0.86652 0.87298 0.89907 0.07411 0.00627 0.08741 1.17425 0.81404 0.72291 0.70018 0.87088 0.92204 0.89191 0.11750 0.22806 0.16079 1.17436 0.81404 0.72931 0.60810 0.86707 0.87896 0.84821 0.08439 0.13656 0.05743 1.17433 0.81417 0.72596 0.62836 0.91048 0.86075 0.87800 0.17277 0.09547 0.13704 1.17470 0.81374 0.79689 0.36304 0.90451 0.65617 0.86578 0.02033 0.14214 0.04751 1.17424 0.81411 0.71803 0.72708 0.89286 0.84384 0.94673 0.15625 0.09237 0.25218 1.17430 0.81413 0.72542 0.62851 0.88778 0.88702 0.88049 0.14068 0.12560 0.12749 1.17442 0.81396 0.75570 0.40214 0.86451 0.79460 0.91622 -0.09049 0.14117 -0.24590 1.17471 0.81377 0.80941 0.26988 0.75148 0.77269 0.88613 0.16826 0.09375 0.12142 1.17433 0.81423 0.72834 0.66626 0.81878 0.87944 0.93020 0.05023 0.17734 0.22594 1.17440 0.81403 0.75319 0.55796 0.88008 0.79099 0.93847 0.09926 0.19327 0.21000 1.17439 0.81403 0.75097 0.56235 0.89130 0.79718 0.92349 0.14253 0.22299 0.12680 1.17442 0.81414 0.75516 0.52071 0.88673 0.79243 0.92359 0.11133 0.21507 0.03921 1.17442 0.81414 0.75511 0.52221 0.87921 0.78940 0.93450 0.04500 0.18294 0.13325 1.17442 0.81418 0.75469 0.53270 0.89441 0.79697 0.91096 0.16067 0.22076 -0.01688 1.17447 0.81458 0.78495 0.18742 0.88581 0.82218 0.81083 -0.00759 0.13875 0.17665 0.50607 0.19891 0.50906 0.22277 0.50177 0.21569 0.51644 0.26452 0.51164 0.28730 0.50762 0.24496 0.51063 0.25766 0.51294 0.25902 0.51153 0.29014 0.51625 0.28194 0.51257 0.29065 0.51244 0.28319 0.50235 0.23380 0.49331 0.21078 0.51447 0.23382 0.51406 0.23081 0.51644 0.26115 0.51639 0.26111 0.47322 0.14895 0.51630 0.25885 0.49298 0.19587 0.49443 0.16783 0.49570 0.21053 0.49041 0.19146 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O N N N N 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 -0.224137 -0.416462 -0.235748 -0.590099 -0.115969 -0.658811 -0.634355 -0.116889 -0.602564 -0.198439 -0.397327 0.215176 -0.617700 -0.391418 0.473675 0.138488 -0.465090 -0.411650 -0.406043 -0.232780 -0.230182 -0.242877 0.211946 0.295025 0.268171 0.282544 0.219036 0.201068 0.247421 0.231708 0.228040 0.198321 0.201809 0.196781 0.204370 0.263853 0.295903 0.251712 0.255124 0.222412 0.222499 0.377832 0.224841 0.311147 0.337731 0.293768 0.318136 0.00000 2.15287719e+00 -8.26444864e-01 -6.37144307e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4721 -2.1006 -1.6195 6.0810 -96.2570 -130.9955 -141.2448 -13.8731 -3.4630 -2.9426 26.5754 -8.1631 -18.4124 -13.8731 -3.4630 -2.9426 277.6952 -21.3625 35.9642 16.4529 -89.1710 -29.4705 -12.7656 -12.5674 -54.7764 51.4109 -8632.3069 -2442.1133 -1528.6611 -563.2924 -96.6878 -457.5040 -219.3423 179.9538 -115.6037 -1925.9459 -2192.1981 -595.4635 120.2353 37.3276 -88.5494 0 -1067.4145711 5.527E-9 1.717E-5 19.7581786,-6.069044,-13.6891346,-10.3142909,-2.5746635,-2.1877455 C01 [X(C16H24N4O3)] 2.1528772 -0.8264449 -0.6371443 @ -0.000009950 -0.000007845 0.000011086 0.000010783 -0.000014758 -0.000001431 -0.000003985 0.000014076 -0.000005440 0.000000853 0.000023903 -0.000006262 -0.000031548 0.000001528 -0.000004422 0.000013208 0.000004197 0.000026263 -0.000017366 -0.000000675 -0.000021663 0.000008674 0.000054802 -0.000019655 -0.000011208 -0.000049731 -0.000008540 -0.000061057 0.000065956 0.000024663 0.000050486 -0.000080627 -0.000029545 0.000051213 0.000017135 0.000011441 -0.000012390 -0.000030981 -0.000003618 -0.000005602 -0.000010218 0.000006659 0.000014297 0.000018631 0.000000794 -0.000002319 -0.000016049 0.000017047 0.000019703 0.000020285 0.000001132 -0.000012720 -0.000006263 -0.000003858 0.000005305 -0.000000626 -0.000020537 0.000009509 0.000007784 -0.000008942 -0.000009546 -0.000003026 -0.000003281 -0.000000897 0.000001209 0.000002937 0.000021070 -0.000011555 0.000003309 0.000007415 0.000001687 0.000013579 -0.000002568 0.000008829 0.000007163 -0.000005593 0.000014257 0.000013235 0.000014498 -0.000014241 0.000016600 -0.000001649 0.000001745 -0.000000677 -0.000013281 0.000007555 0.000007598 -0.000000427 0.000005388 0.000000550 -0.000004277 0.000002626 0.000004643 0.000003244 -0.000000172 0.000004439 0.000008281 0.000005299 -0.000000586 -0.000003605 -0.000005419 -0.000002794 -0.000005373 0.000000451 -0.000008043 -0.000010405 -0.000019366 -0.000003313 -0.000002766 -0.000024190 -0.000004772 0.000001043 0.000010444 0.000000973 0.000000639 -0.000003199 0.000001699 -0.000001516 0.000005783 -0.000004531 -0.000000029 -0.000003551 -0.000005701 0.000006374 0.000009580 0.000014027 0.000000863 0.000000335 -0.000007104 -0.000007465 -0.000004262 -0.000011769 -0.000014005 0.000000463 -0.000019555 0.000001609 -0.000000223 0.000004741 0.000002482 0.000003031 0.000011457 296.1961999999998 AuxInfo=1/0/N:22,20,21,14,18,19,11,17,13,9,15,8,10,12,16,23,4,6,7,5,1,2,3/E:(2,3)(5,6)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,11.3,14.3,15.3,16.3,20.2,21.1,23.1/rA:47O1OO1NN2NNCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4;s10;s1s9s10;s8;s11;s13;s2s3s8;s5s14;s15;s15;s18;s19;s20s21;s5s6s7;s8;s9;s9;s10;s11;s11;s13;s13;s14;s14;s17;s17;s4;s4;s18;s19;s20;s21;s2;s22;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000128775 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H24N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1961999999998 0 1 AuxInfo=1/0/N:22,20,21,14,18,19,11,17,13,9,15,8,10,12,16,23,4,6,7,5,1,2,3/E:(2,3)(5,6)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,11.3,14.3,15.3,16.3,20.2,21.1,23.1/rA:47O1OO1NN2NNCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4;s10;s1s9s10;s8;s11;s13;s2s3s8;s5s14;s15;s15;s18;s19;s20s21;s5s6s7;s8;s9;s9;s10;s11;s11;s13;s13;s14;s14;s17;s17;s4;s4;s18;s19;s20;s21;s2;s22;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4668.inp" -scrdir="/scratch/" chk=000128775-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 000128775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 14 14 14 14 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 15.9949146 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 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 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000214 0.000051 0.090746 0.025318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.562288e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1856.8674999218 278 648 278 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1961999999998 AuxInfo=1/0/N:22,20,21,14,18,19,11,17,13,9,15,8,10,12,16,23,4,6,7,5,1,2,3/E:(2,3)(5,6)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,11.3,14.3,15.3,16.3,20.2,21.1,23.1/rA:47O1OO1NN2NNCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4;s10;s1s9s10;s8;s11;s13;s2s3s8;s5s14;s15;s15;s18;s19;s20s21;s5s6s7;s8;s9;s9;s10;s11;s11;s13;s13;s14;s14;s17;s17;s4;s4;s18;s19;s20;s21;s2;s22;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.679058 0.000000 5.315255 2.319124 0.000000 2.769371 6.308607 7.132660 0.000000 6.147693 8.740204 8.151083 5.161924 0.000000 8.155498 10.662297 9.677144 7.473551 2.430486 0.000000 8.375519 10.849504 10.259890 6.950726 2.350277 2.347471 0.000000 2.844655 2.414002 2.487685 4.964182 6.964617 8.768455 9.234375 0.000000 2.443834 3.058933 3.394756 3.740083 5.827805 7.860303 8.017353 1.552890 0.000000 2.431739 5.505760 5.964111 1.472964 4.310960 6.622768 6.340620 3.971608 2.618598 0.000000 3.224783 6.532808 6.482556 2.543783 2.974317 5.158176 5.152021 4.646323 3.476343 1.571796 0.000000 1.262157 4.303813 4.818458 2.432905 5.355148 7.486113 7.558732 2.569214 1.527381 1.535426 2.538186 0.000000 3.279600 3.752422 2.910623 5.590211 6.701259 8.172885 9.020615 1.554620 2.578795 4.496761 4.667991 3.205353 0.000000 4.031432 6.412076 5.851443 3.943907 2.463870 4.395082 4.780791 4.512331 3.486114 2.652838 1.544113 3.177607 4.280665 0.000000 4.133206 4.266583 3.442562 6.740089 8.057832 9.366559 10.385401 2.562984 3.916636 5.813688 5.994733 4.419419 1.523127 5.689002 0.000000 4.288772 1.404726 1.251305 6.150614 7.892650 9.639176 10.065226 1.521379 2.502558 5.119658 5.853807 3.866158 2.536013 5.507288 3.198640 0.000000 5.356338 7.879744 7.083227 5.068450 1.476914 2.887430 3.702997 5.921476 5.010459 3.983953 2.552238 4.645859 5.438223 1.545886 6.730151 6.887282 0.000000 5.511765 4.681079 3.384906 8.060648 8.975016 10.094443 11.249765 3.520547 4.940872 7.046924 7.176940 5.682190 2.565195 6.659006 1.417737 3.595189 7.601545 0.000000 3.982348 4.949508 4.656887 6.734529 8.638091 9.994050 10.983779 3.291733 4.544099 6.076159 6.321740 4.653701 2.547247 6.322359 1.420344 4.160444 7.352192 2.442544 0.000000 6.505205 5.643294 4.562172 9.173808 10.265823 11.299702 12.546937 4.731951 6.213517 8.267575 8.413462 6.853657 3.863988 7.974519 2.460231 4.755514 8.868076 1.414219 2.822026 0.000000 5.270072 5.867518 5.571833 8.031245 9.970891 11.208646 12.307289 4.563301 5.901523 7.455364 7.694872 6.026499 3.851320 7.694023 2.461683 5.195778 8.653732 2.823808 1.412368 2.444771 0.000000 6.409109 6.177643 5.537051 9.165657 10.719862 11.817061 13.038167 5.163416 6.624544 8.449717 8.644022 7.004203 4.370639 8.432064 2.847679 5.450224 9.342134 2.451667 2.450346 1.413843 1.415189 0.000000 7.421423 9.962580 9.233456 6.391690 1.312788 1.404557 1.404010 8.188399 7.097336 5.613118 4.256586 6.659878 7.824881 3.688680 9.137771 9.070354 2.409025 9.979414 9.742194 11.249641 11.038109 11.737924 0.000000 2.532520 2.517768 3.259450 4.904303 7.640740 9.516632 9.924747 1.105582 2.153866 4.204485 5.055104 2.688860 2.184913 5.213887 2.690262 2.141538 6.638941 3.775286 2.941894 4.757737 4.126466 4.906606 8.897948 0.000000 3.244952 3.641124 3.388633 4.124315 5.106764 7.051628 7.253712 2.212903 1.106689 2.761212 3.236602 2.167238 2.793290 2.811642 4.280847 2.861175 4.280054 5.152531 5.126477 6.518570 6.496781 7.098891 6.323600 3.089358 0.000000 3.032496 2.690558 3.626057 3.830638 6.397694 8.552260 8.449932 2.199502 1.110605 2.929715 4.097273 2.120934 3.532852 4.233911 4.747013 2.646623 5.771671 5.683546 5.328591 6.908838 6.618569 7.318383 7.670086 2.563334 1.771202 0.000000 3.286503 5.341578 5.826594 2.121636 4.314372 6.696486 6.178671 4.181171 2.651936 1.108986 2.180677 2.162981 4.891699 2.827416 6.303002 5.055295 4.169013 7.422768 6.741747 8.709859 8.135398 9.027513 5.589311 4.557157 2.571645 2.655602 0.000000 2.988441 6.896446 6.825205 2.795162 3.512922 5.392491 5.676321 4.799442 3.898347 2.185996 1.109209 2.745104 4.600054 2.193465 5.743429 6.162315 2.898287 6.992727 5.871191 8.124981 7.180302 8.210861 4.682371 5.065375 3.840156 4.652614 3.085562 0.000000 4.150756 7.443105 7.453727 2.721489 2.473225 4.762897 4.366000 5.690262 4.418064 2.170645 1.107714 3.473945 5.766094 2.144138 7.101314 6.837932 2.637322 8.273314 7.408188 9.514997 8.771081 9.740010 3.682198 6.085676 4.119897 4.885249 2.520031 1.788804 0.000000 4.138580 4.043583 2.586566 6.136818 6.449404 7.750905 8.697265 2.175967 2.932765 4.875238 4.860354 3.795945 1.105561 4.121620 2.172443 2.667200 5.150360 2.683680 3.441158 4.085781 4.618413 4.879072 7.488858 3.078254 2.732713 3.853598 5.102662 4.936723 5.907511 0.000000 2.698472 4.558638 3.933079 4.943889 5.985450 7.459047 8.331283 2.161310 2.652476 3.901857 3.863667 2.744463 1.105053 3.624555 2.155891 3.453498 4.714697 3.370535 2.722011 4.552887 4.094692 4.845637 7.112225 2.600782 2.843724 3.728390 4.488439 3.628884 4.965636 1.790614 0.000000 4.496586 6.130877 5.596675 4.174549 2.672662 4.693448 4.750442 4.570780 3.384919 2.814166 2.184774 3.418780 4.594856 1.108778 6.088284 5.317558 2.160056 6.960139 6.862220 8.335154 8.252101 8.909959 3.849396 5.369688 2.514499 3.917359 2.538668 3.102474 2.568933 4.306018 4.167423 0.000000 3.721452 5.849364 5.065542 4.391174 3.415910 5.000282 5.732248 3.780728 3.084352 3.039378 2.202897 3.002218 3.294760 1.108791 4.664179 4.794523 2.173128 5.587886 5.376478 6.897352 6.725797 7.392457 4.535075 4.541671 2.439368 4.021581 3.338659 2.495235 3.075834 3.089355 2.663439 1.791518 0.000000 5.322154 8.324889 7.532871 5.235651 2.150926 3.015821 4.182483 6.177765 5.424553 4.310785 2.772019 4.857940 5.512546 2.171465 6.648113 7.290144 1.116344 7.569277 7.108994 8.739284 8.342139 9.088333 2.843575 6.787206 4.849370 6.288107 4.747288 2.670508 2.915995 5.345127 4.645576 3.076819 2.510236 0.000000 6.037191 8.018535 6.919589 6.023205 2.162730 2.772148 3.998530 6.128692 5.369289 4.814048 3.508833 5.286084 5.510732 2.180137 6.761184 6.923641 1.116572 7.447552 7.544236 8.719401 8.800878 9.332783 2.685943 6.965224 4.502387 6.154284 4.884509 3.862957 3.696659 5.011828 4.931087 2.510507 2.447367 1.793522 0.000000 3.717288 7.254088 8.003412 1.024308 4.872571 7.160951 6.408012 5.905660 4.614873 2.104853 2.714955 3.353663 6.449220 4.168797 7.636608 7.073837 5.053181 8.952237 7.640583 10.084032 8.937605 10.082223 6.006989 5.906067 4.843086 4.695189 2.555267 3.005489 2.464802 6.921017 5.739563 4.390942 4.816782 5.216901 6.079741 0.000000 2.339164 6.414511 7.287185 1.026755 5.750951 7.941933 7.621907 4.942529 3.973514 2.089906 2.973227 2.508936 5.473645 4.403315 6.446623 6.248175 5.497203 7.824343 6.237080 8.831317 7.458950 8.676362 6.967323 4.699643 4.526145 4.181515 2.967546 2.840216 3.306977 6.166562 4.763748 4.818173 4.672900 5.475832 6.457730 1.710265 0.000000 5.969485 4.607349 2.842967 8.329456 8.806653 9.852917 11.010597 3.654722 4.959408 7.183246 7.266452 5.912664 2.767005 6.548073 2.174078 3.417188 7.448751 1.096185 3.434550 2.182026 3.919922 3.445479 9.762582 4.171057 4.971109 5.659726 7.417235 7.222675 8.332923 2.451244 3.681889 6.715301 5.485774 7.541953 7.161260 9.190835 8.222979 0.000000 3.139622 5.091564 5.128920 5.877013 8.179487 9.660053 10.515703 3.259790 4.235837 5.382248 5.678711 4.011476 2.737036 5.920437 2.177716 4.419124 6.982340 3.435605 1.097654 3.919676 2.180833 3.445608 9.319449 2.740104 4.924227 5.014931 6.155671 5.145752 6.729105 3.772961 2.552455 6.530342 5.090868 6.689918 7.330794 6.768191 5.289758 4.338340 0.000000 7.541036 6.241296 4.972520 10.172875 11.026181 11.946549 13.264072 5.580591 7.059508 9.209448 9.328013 7.814474 4.741317 8.775863 3.450117 5.378771 9.614587 2.177790 3.918177 1.096160 3.439513 2.179413 11.961562 5.686570 7.282504 7.712983 9.587225 9.084722 10.422672 4.779328 5.493256 9.077851 7.686256 9.521976 9.364584 11.079817 9.871273 2.510547 5.015824 0.000000 5.569121 6.600774 6.552584 8.279253 10.533582 11.792152 12.858214 5.326232 6.567366 7.881437 8.150511 6.491003 4.723375 8.318633 3.452242 6.061378 9.260286 3.919995 2.176984 3.439297 1.096194 2.180597 11.605294 4.730743 7.248630 7.247726 8.644235 7.537901 9.189374 5.575672 4.809425 8.942118 7.410830 8.865169 9.498549 9.165053 7.596089 5.016104 2.509546 4.347199 0.000000 5.666502 0.995793 2.390148 7.202405 9.405720 11.271959 11.451568 3.281244 3.907937 6.365037 7.364988 5.234713 4.478790 7.128705 4.898697 1.970957 8.559420 5.062345 5.674977 5.950109 6.479334 6.606049 10.591304 3.470330 4.327093 3.477910 6.096439 7.786161 8.249246 4.602865 5.372686 6.752140 6.564951 9.066061 8.608392 8.121674 7.361771 4.841401 5.936702 6.394797 7.253999 0.000000 7.391825 7.084548 6.498635 10.158112 11.766868 12.802847 14.078641 6.222995 7.694314 9.497106 9.693421 8.046861 5.466692 9.503760 3.943740 6.444922 10.379669 3.445693 3.444071 2.181958 2.182683 1.096065 12.765913 5.906770 8.189310 8.356883 10.094615 9.218655 10.783640 5.955812 5.920082 9.999652 8.462973 10.083543 10.360126 11.075027 9.622151 4.352405 4.351966 2.513669 2.514190 7.453103 0.000000 9.149320 11.489319 10.424296 8.416353 3.300294 1.017473 2.548045 9.659192 8.752487 7.564227 6.132417 8.445622 9.055103 5.321408 10.242165 10.457797 3.839657 10.900841 10.918241 12.102933 12.117235 12.671880 2.111884 10.445001 7.895574 9.414865 7.567119 6.403987 5.697871 8.565914 8.385508 5.513450 5.913131 4.014894 3.576130 8.069066 8.918937 10.600506 10.622794 12.700637 12.723934 12.055177 13.648863 0.000000 7.784593 10.323040 9.226438 7.438310 2.698077 1.015648 3.280720 8.319821 7.560017 6.519133 5.004677 7.204378 7.576165 4.147438 8.677657 9.222252 2.609401 9.366449 9.290978 10.521862 10.453368 11.025550 2.098546 9.063021 6.777741 8.351432 6.705807 5.094730 4.806941 7.149374 6.848970 4.609428 4.555483 2.496262 2.358852 7.237218 7.806525 9.152877 9.005052 11.154731 11.038579 10.946407 11.985704 1.743942 0.000000 9.188959 11.832074 11.221331 7.722464 3.206449 2.581612 1.019048 10.159356 8.965426 7.207321 5.972416 8.438281 9.884948 5.669352 11.209882 11.029718 4.487420 12.077071 11.762941 13.345288 13.059932 13.804523 2.101815 10.827381 8.222940 9.421600 7.107843 6.387034 5.149642 9.572508 9.151447 5.723944 6.590784 4.794330 4.758083 7.115093 8.345288 11.858820 11.276280 14.062421 13.577121 12.447993 14.826961 2.514042 3.558620 0.000000 8.123581 10.533118 10.136753 6.443608 2.492191 3.256126 1.018668 9.055040 7.733775 5.931859 4.932098 7.254939 9.012485 4.742768 10.429550 9.863432 3.954215 11.348002 11.009897 12.672596 12.368935 13.146063 2.051296 9.706405 7.018124 8.048749 5.667345 5.576975 4.046047 8.746779 8.349921 4.581138 5.782649 4.544526 4.393148 5.842482 7.194833 11.121852 10.495012 13.420455 12.906681 11.132912 14.204670 3.542771 4.113999 1.743354 0.000000 C16H24N4O3 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 0 296.1961999999998 AuxInfo=1/0/N:22,20,21,14,18,19,11,17,13,9,15,8,10,12,16,23,4,6,7,5,1,2,3/E:(2,3)(5,6)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,11.3,14.3,15.3,16.3,20.2,21.1,23.1/rA:47O1OO1NN2NNCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4;s10;s1s9s10;s8;s11;s13;s2s3s8;s5s14;s15;s15;s18;s19;s20s21;s5s6s7;s8;s9;s9;s10;s11;s11;s13;s13;s14;s14;s17;s17;s4;s4;s18;s19;s20;s21;s2;s22;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3515491 0.0968281 0.0904730 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= 17391 NPrTT= 88126 LenC2= 14019 LenP2D= 42843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.07D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 263 263 263 263 264 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1066.88707197105 -1066.83821626658 0.048855704468 -1067.22847476047 -0.390258493885 -1067.20783828060 0.020636479872 -1067.37815933982 -0.170321059221 -1067.41191478271 -0.033755442895 -1067.41414706047 -0.002232277756 -1067.41451429057 -0.000367230107 -1067.41453756914 -0.000023278568 -1067.41459237269 -0.000054803547 -1067.41459032967 0.000002043016 -1067.41459325180 -0.000002922123 -1067.41459319049 0.000000061308 -1067.41459329638 -0.000000105896 -1067.41459330070 -0.000000004315 -1067.41459330082 -0.000000000119 -1067.41459330088 -0.000000000060 -1067.41459330089 -0.000000000008 -1067.41459330 18 1.062203685389e+03 -6.204790953765e+03 2.218305175153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874908. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 3.36D+02 7.18D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 9.58D+01 3.52D+00. 141 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 2.41D-01 4.53D-02. 141 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 7.69D-05 7.85D-04. 82 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.75D-08 1.54D-05. 6 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.64D-12 8.00D-08. 2 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 6.05D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 654 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.411 -16.466 183.847 -7.220 -11.078 184.100 397.895 -32.238 312.564 -28.406 -42.434 360.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4831.500S Thu Jul 6 13:46:06 2017 -18.80976 -18.76745 -18.76468 -14.01521 -14.00463 -13.96523 -13.95718 -10.03619 -9.99664 -9.99345 -9.93419 -9.92533 -9.91941 -9.91920 -9.90467 -9.89840 -9.89619 -9.89596 -9.89569 -9.89234 -9.89201 -9.89185 -9.88891 -1.01568 -0.96067 -0.93547 -0.89114 -0.80061 -0.79664 -0.78808 -0.77047 -0.74729 -0.70549 -0.68779 -0.66223 -0.65819 -0.62857 -0.60683 -0.58208 -0.55173 -0.53518 -0.53300 -0.52146 -0.50664 -0.49298 -0.48071 -0.47829 -0.46814 -0.45147 -0.43977 -0.43078 -0.42677 -0.41636 -0.41173 -0.41095 -0.40095 -0.39655 -0.38954 -0.38818 -0.37676 -0.36441 -0.36201 -0.36049 -0.35452 -0.34446 -0.34131 -0.33763 -0.32309 -0.32219 -0.31926 -0.31076 -0.30694 -0.30228 -0.29065 -0.28717 -0.28393 -0.28340 -0.27524 -0.23349 -0.22474 -0.21482 -0.21209 -0.20835 -0.19500 -0.18137 -0.17022 -0.07070 -0.05269 -0.02835 -0.02585 0.01225 0.03813 0.04231 0.06870 0.07225 0.07518 0.09125 0.10048 0.10234 0.10587 0.10841 0.11589 0.11936 0.12486 0.13363 0.13665 0.13890 0.14401 0.14571 0.14792 0.15014 0.15516 0.16201 0.16853 0.17135 0.17406 0.17700 0.18278 0.18734 0.19140 0.19723 0.20677 0.21005 0.21770 0.22242 0.23292 0.23516 0.23704 0.24687 0.24909 0.25545 0.25821 0.26605 0.27619 0.28574 0.28732 0.28997 0.30102 0.30707 0.31319 0.31672 0.33032 0.33648 0.33905 0.34768 0.35310 0.36003 0.36884 0.37054 0.37490 0.38037 0.38305 0.39019 0.39532 0.39592 0.40064 0.41145 0.41328 0.41498 0.42313 0.42687 0.43683 0.44115 0.44234 0.44433 0.44936 0.45310 0.46634 0.47257 0.48154 0.48545 0.48587 0.49374 0.50451 0.50817 0.51387 0.51716 0.52904 0.54355 0.54741 0.55342 0.56251 0.57429 0.58649 0.60201 0.61370 0.62683 0.63180 0.63578 0.64490 0.65937 0.66895 0.67180 0.68513 0.69305 0.70751 0.71857 0.72824 0.74418 0.75607 0.76220 0.76587 0.77584 0.80110 0.81335 0.82031 0.83886 0.85847 0.87843 0.88677 0.89089 0.90420 0.92211 0.92516 0.92620 0.94196 0.94661 0.96158 0.97323 0.98059 0.99166 1.00077 1.01765 1.02612 1.04179 1.04784 1.05712 1.06366 1.07607 1.07950 1.09678 1.10989 1.13095 1.14876 1.16535 1.18174 1.20901 1.21655 1.23359 1.25399 1.27513 1.30657 1.31677 1.33306 1.35074 1.38602 1.40096 1.42076 1.44709 1.49146 1.51074 1.51964 1.62688 1.72689 1.74484 22.33554 22.38940 22.40460 22.47048 22.54158 22.54893 22.56657 22.61294 22.62597 22.65122 22.65970 22.68185 22.69061 22.70412 22.70640 22.79077 31.41904 31.48626 31.50264 31.56375 41.46527 41.54180 41.55441 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O N N N N 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 -0.224051 -0.416470 -0.235764 -0.590044 -0.116023 -0.658896 -0.634311 -0.116684 -0.602613 -0.198605 -0.396983 0.214875 -0.617661 -0.391562 0.473699 0.138439 -0.465121 -0.411632 -0.405995 -0.232827 -0.230142 -0.242895 0.212037 0.294987 0.268227 0.282556 0.219106 0.201012 0.247366 0.231675 0.228074 0.198369 0.201849 0.196776 0.204363 0.263846 0.295902 0.251665 0.255120 0.222416 0.222473 0.377821 0.224841 0.311150 0.337732 0.293767 0.318134 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 O N N N N C C C C C C C C C C C C C C C C -0.224051 -0.038649 -0.235764 -0.030295 -0.116023 -0.010013 -0.022410 0.178303 -0.051830 0.020501 0.051395 0.214875 -0.157912 0.008656 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