Gaussian 09 GINC-KIMIK2020 CBGUSER 000170777 EM64L-G09RevD.01 5-Sep-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 302.1841999999998 0 1 AuxInfo=1/0/N:13,18,12,17,14,20,21,11,16,22,19,15,23,8,9,10,4,7,6,5,3,2,1/E:(15,16)/CRV:10.3,11.3,12.3,13.3,18.2,21.1,22.1,23.1/rA:48O1O1O1NNNN2NNNCCCCC3CCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s11;s12;s4s13;s1s5s11;s5;s16;s17;s2s6s16;s7s18;s6;s3s8s21;s7s9s10;s11;s12;s12;s13;s13;s14;s14;s4;s16;s5;s17;s17;s18;s18;s20;s20;s6;s21;s21;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27705.inp" -scrdir="/scratch/" chk=000170777.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 000170777 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 17 18 18 18 20 20 21 21 21 15 19 22 11 14 31 15 16 33 19 21 40 20 23 22 43 44 23 45 46 23 47 48 12 15 24 13 25 26 14 27 28 29 30 17 19 32 18 34 35 20 36 37 38 39 22 41 42 1.2282 1.2293 1.228 1.4627 1.4593 1.018 1.3871 1.4401 1.0164 1.3875 1.4446 1.0153 1.4639 1.2965 1.3783 1.015 1.0147 1.3772 1.0138 1.0143 1.3749 1.0141 1.0142 1.5248 1.4978 1.0951 1.5242 1.0958 1.0958 1.5148 1.0971 1.0942 1.0959 1.0936 1.5339 1.5256 1.0979 1.5361 1.098 1.0958 1.526 1.0965 1.096 1.0967 1.0969 1.5113 1.0945 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 11 11 14 15 15 16 19 19 21 20 22 22 43 23 23 45 23 23 47 4 4 4 12 12 15 11 11 11 13 13 25 12 12 12 14 14 27 4 4 4 13 13 29 1 1 5 5 5 5 17 17 19 16 16 16 18 18 34 17 17 17 20 20 36 2 2 6 7 7 7 18 18 38 6 6 6 22 22 41 3 3 8 7 7 9 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 14 31 31 16 33 33 21 40 40 23 43 44 44 45 46 46 47 48 48 12 15 24 15 24 24 13 25 26 25 26 26 14 27 28 27 28 28 13 29 30 29 30 30 5 11 11 17 19 32 19 32 32 18 34 35 34 35 35 20 36 37 36 37 37 6 16 16 18 38 39 38 39 39 22 41 42 41 42 42 8 21 21 9 10 10 106.6163 112.4435 111.7095 123.3398 118.8139 117.8186 122.8832 119.6541 117.4442 116.7438 122.5641 120.8494 116.5865 122.2622 121.0055 116.7322 121.5358 121.0836 117.3806 105.6455 108.295 110.4725 111.7802 111.8149 108.7558 105.193 113.3351 111.3272 109.4897 109.7658 107.6958 104.3966 109.6587 112.1831 110.3002 112.3648 107.919 102.815 111.0345 111.6253 110.8633 111.9987 108.468 125.725 121.8477 112.4187 111.9356 108.8572 107.6647 112.9426 108.1667 107.0226 114.0378 108.7148 109.6592 108.4234 109.5299 106.1679 112.3151 109.6097 110.0309 109.0325 108.5194 107.191 124.8583 122.924 112.2012 109.9702 110.2599 110.5567 108.394 109.0968 108.5134 109.7164 109.4883 108.2827 110.9656 108.9398 109.3998 123.6965 123.9235 112.3352 127.8706 120.3112 111.8182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 31 31 31 11 11 11 31 31 31 16 16 33 33 15 15 15 33 33 33 21 21 40 40 19 19 19 40 40 40 23 23 23 20 20 43 43 44 44 45 45 46 46 47 47 48 48 4 4 4 15 15 15 24 24 24 4 4 12 12 24 24 11 11 11 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 5 5 5 19 19 19 32 32 32 5 5 17 17 32 32 16 16 16 34 34 34 35 35 35 17 17 17 36 36 36 37 37 37 6 6 41 41 42 42 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 21 21 21 21 21 21 20 20 20 23 23 22 22 22 22 23 23 23 23 23 23 23 23 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 12 15 24 12 15 24 13 29 30 13 29 30 1 11 1 11 17 19 32 17 19 32 2 16 2 16 22 41 42 22 41 42 18 38 39 9 10 3 21 3 21 7 10 7 10 7 9 7 9 13 25 26 13 25 26 13 25 26 1 5 1 5 1 5 14 27 28 14 27 28 14 27 28 4 29 30 4 29 30 4 29 30 18 34 35 18 34 35 18 34 35 2 6 2 6 2 6 20 36 37 20 36 37 20 36 37 7 38 39 7 38 39 7 38 39 3 8 3 8 3 8 -28.8968 90.9995 -149.9934 -151.6432 -31.7469 87.2602 39.8266 -78.7796 160.053 163.0318 44.4256 -76.7417 -0.0086 178.9351 178.032 -3.0243 88.6415 -145.7946 -30.1092 -89.4174 36.1466 151.8319 -0.0063 -178.5608 178.3868 -0.1677 -90.0005 32.0058 151.2147 91.5729 -146.4207 -27.2118 -179.9151 -60.4424 59.5514 0.0021 179.9965 -178.5355 -0.8859 1.4788 179.1284 0.0471 -179.9477 179.9576 -0.0372 179.9558 -0.049 0.0302 -179.9746 6.2387 125.8207 -112.5913 -111.3391 8.243 129.831 126.4594 -113.9586 7.6294 0.4761 -178.5144 116.4515 -62.539 -119.6103 61.3993 17.4148 -100.7532 139.3463 -104.6929 137.1391 17.2386 137.2855 19.1175 -100.783 -34.707 84.0191 -154.6756 83.0214 -158.2526 -36.9473 -156.5188 -37.7928 83.5125 61.4049 -59.6903 -175.3623 -61.8821 177.0227 61.3506 179.858 58.7628 -56.9093 -5.5412 173.0457 119.4347 -61.9784 -121.6397 56.9472 -178.4769 60.1616 -57.474 -57.22 -178.5814 63.783 58.2202 -63.1413 179.2231 -60.8086 178.587 60.6019 60.8827 -59.7217 -177.7068 177.3237 56.7192 -61.2658 -29.9932 152.3635 -151.1135 31.2432 88.3854 -89.2579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 89811 LenC2= 14548 LenP2D= 44187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.21D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00303 0.00390 0.00513 0.00565 0.00676 0.00788 0.00830 0.01222 0.01259 0.01445 0.01702 0.01801 0.01877 0.02003 0.02010 0.02043 0.02125 0.02217 0.02335 0.02582 0.02714 0.03167 0.03206 0.03394 0.03728 0.03842 0.04262 0.04281 0.04591 0.04750 0.04890 0.04983 0.05091 0.05261 0.05406 0.05522 0.05781 0.05800 0.05881 0.06241 0.06356 0.06478 0.06769 0.06805 0.06840 0.06857 0.07163 0.08007 0.08230 0.08295 0.08841 0.09012 0.09668 0.09882 0.10199 0.11092 0.11242 0.12450 0.13393 0.14146 0.14512 0.14779 0.15531 0.15639 0.15957 0.15999 0.16003 0.16089 0.16880 0.18266 0.19370 0.20594 0.21139 0.21304 0.22405 0.23708 0.24040 0.24431 0.25033 0.25496 0.25804 0.25956 0.26686 0.27795 0.27839 0.28014 0.28537 0.28906 0.29219 0.29846 0.31143 0.31249 0.32694 0.33794 0.33865 0.34010 0.34024 0.34046 0.34056 0.34101 0.34153 0.34205 0.34222 0.34233 0.34281 0.34314 0.34347 0.34382 0.34391 0.35286 0.35616 0.35687 0.37051 0.37445 0.39946 0.42349 0.42518 0.44670 0.44851 0.45178 0.45270 0.45337 0.45387 0.45524 0.47395 0.48868 0.49429 0.50061 0.51507 0.55114 0.65590 0.71918 0.81865 0.89048 0.90880 1.05133 4.95377 RFO step: Lambda=-3.85256894D-08. 1 2 3 0.00163722 0.00000175 0.00000000 0.00000193 0.00000152 0.00000152 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 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.41004 2.44852 2.41706 2.80552 2.81916 1.94762 2.59774 2.78851 1.94250 2.57131 2.78796 2.10325 2.80402 2.50987 2.58463 1.95523 1.92859 2.64218 1.92000 1.92173 2.61176 1.92264 1.96281 2.95976 2.92248 2.09984 2.92656 2.09122 2.08599 2.92298 2.08948 2.08556 2.10554 2.08919 2.92324 2.92183 2.10567 2.93536 2.08336 2.09236 2.91887 2.09203 2.08928 2.10266 2.10820 2.91549 2.08664 2.08133 1.91679 1.92773 1.98445 2.16732 2.08683 1.99050 2.07202 2.14801 1.98723 2.08354 2.05352 2.08456 2.12595 2.09740 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0.00011 0.00015 0.00016 0.00016 -0.00007 -0.00003 -0.00006 -0.00008 -0.00005 -0.00007 -0.00006 -0.00003 -0.00005 0.00005 0.00001 0.00006 0.00003 0.00008 0.00005 2.41005 2.44853 2.41707 2.80554 2.81917 1.94761 2.59772 2.78851 1.94251 2.57133 2.78793 2.10327 2.80401 2.50988 2.58463 1.95521 1.92859 2.64218 1.92000 1.92173 2.61175 1.92264 1.96282 2.95977 2.92248 2.09984 2.92657 2.09123 2.08597 2.92298 2.08948 2.08556 2.10552 2.08918 2.92323 2.92185 2.10567 2.93535 2.08335 2.09236 2.91886 2.09203 2.08927 2.10266 2.10821 2.91547 2.08665 2.08133 1.91678 1.92774 1.98434 2.16752 2.08682 1.99041 2.07201 2.14800 1.98727 2.08351 2.05351 2.08456 2.12593 2.09740 2.11144 2.06618 2.09144 2.11413 2.07239 1.84230 1.94010 1.92997 1.95969 1.90786 1.88419 1.78971 1.91883 1.96831 1.91770 1.97954 1.88830 1.78811 1.92544 1.97062 1.92092 1.96575 1.89171 1.80928 1.96460 1.93964 1.91471 1.95219 1.88397 2.15504 2.12499 2.00315 1.99671 1.85705 1.89222 2.01797 1.85439 1.83602 2.02273 1.86123 1.86271 1.92542 1.91696 1.86756 1.95594 1.93601 1.91801 1.88953 1.90339 1.85799 2.15636 2.07455 2.05052 1.90632 1.93462 1.94752 1.91432 1.89104 1.86919 1.95941 1.90427 1.89106 1.91445 1.88137 1.91272 2.16368 2.12292 1.99635 2.15290 2.11926 2.01100 0.02947 2.15862 -2.03198 -2.17280 -0.04366 2.04893 0.39345 -1.67433 2.49322 2.56324 0.49546 -1.62017 -0.10996 3.03603 -2.93932 0.20667 1.02145 -3.01130 -1.04421 -2.41706 -0.16662 1.80047 0.13171 -2.94539 -2.57572 0.63037 -1.44784 0.67818 2.75964 1.29806 -2.85911 -0.77765 -2.85960 -0.74843 1.33325 -0.27863 2.85431 2.97319 -0.14513 0.03692 -3.08140 -0.23801 2.91175 2.76436 -0.36908 2.76730 -0.38229 -0.48532 2.64829 -0.43812 1.60082 -2.57345 -2.55459 -0.51565 1.59327 1.63810 -2.60615 -0.49723 -0.22765 2.90963 1.83173 -1.31418 -2.34722 0.79005 0.66809 -1.37660 2.78700 -1.37165 2.86685 0.74726 2.79579 0.75110 -1.36848 -0.65740 1.44453 -2.74864 1.39051 -2.79075 -0.70073 -2.77966 -0.67772 1.41229 1.06876 -1.08194 -3.07356 -1.09817 3.03431 1.04269 -3.12743 1.00505 -0.98657 0.57860 -2.62437 2.81661 -0.38636 -1.42697 1.65325 2.25705 0.14288 -1.90690 -1.90943 2.25959 0.20981 0.14505 -1.96911 2.26429 -1.17298 2.98671 0.95184 0.96777 -1.15572 3.09260 2.98258 0.85909 -1.17578 -1.78711 1.33181 2.37586 -0.78840 0.29427 -2.86999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000007 0.008705 0.001637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.449633e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 17 18 18 18 20 20 21 21 21 15 19 22 11 14 31 15 16 33 19 21 40 20 23 22 43 44 23 45 46 23 47 48 12 15 24 13 25 26 14 27 28 29 30 17 19 32 18 34 35 20 36 37 38 39 22 41 42 1.2753 1.2957 1.2791 1.4846 1.4918 1.0306 1.3747 1.4756 1.0279 1.3607 1.4753 1.113 1.4838 1.3282 1.3677 1.0347 1.0206 1.3982 1.016 1.0169 1.3821 1.0174 1.0387 1.5662 1.5465 1.1112 1.5487 1.1066 1.1039 1.5468 1.1057 1.1036 1.1142 1.1056 1.5469 1.5462 1.1143 1.5533 1.1025 1.1072 1.5446 1.1071 1.1056 1.1127 1.1156 1.5428 1.1042 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 11 11 14 15 15 16 19 19 21 20 22 22 43 23 23 45 23 23 47 4 4 4 12 12 15 11 11 11 13 13 25 12 12 12 14 14 27 4 4 4 13 13 29 1 1 5 5 5 5 17 17 19 16 16 16 18 18 34 17 17 17 20 20 36 2 2 6 7 7 7 18 18 38 6 6 6 22 22 41 3 3 8 7 7 9 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 14 31 31 16 33 33 21 40 40 23 43 44 44 45 46 46 47 48 48 12 15 24 15 24 24 13 25 26 25 26 26 14 27 28 27 28 28 13 29 30 29 30 30 5 11 11 17 19 32 19 32 32 18 34 35 34 35 35 20 36 37 36 37 37 6 16 16 18 38 39 38 39 39 22 41 42 41 42 42 8 21 21 9 10 10 109.8239 110.4509 113.7005 124.1781 119.5667 114.0472 118.7179 123.0721 113.8601 119.3778 117.6581 119.4366 121.8081 120.1724 120.9764 118.3829 119.8314 121.1295 118.7399 105.5572 111.157 110.5806 112.2894 109.3117 107.949 102.5434 109.9455 112.7741 109.8804 113.4151 108.1889 102.4531 110.3212 112.9061 110.0606 112.6279 108.3875 103.6629 112.5682 111.1323 109.7085 111.8487 107.9412 123.4695 121.7552 114.7748 114.3993 106.404 108.4152 115.6229 106.2488 105.1964 115.8933 106.6391 106.728 110.3203 109.8342 107.0 112.0679 110.9256 109.8941 108.2623 109.0552 106.4544 123.55 118.8646 117.4847 109.2258 110.846 111.5837 109.683 108.3476 107.0959 112.2659 109.1069 108.3479 109.6912 107.7951 109.5908 123.9705 121.6332 114.3825 123.3534 121.4236 115.2212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 31 31 31 11 11 11 31 31 31 16 16 33 33 15 15 15 33 33 33 21 21 40 40 19 19 19 40 40 40 23 23 23 20 20 43 43 44 44 45 45 46 46 47 47 48 48 4 4 4 15 15 15 24 24 24 4 4 12 12 24 24 11 11 11 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 5 5 5 19 19 19 32 32 32 5 5 17 17 32 32 16 16 16 34 34 34 35 35 35 17 17 17 36 36 36 37 37 37 6 6 41 41 42 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 21 21 21 21 21 21 20 20 20 23 23 22 22 22 22 23 23 23 23 23 23 23 23 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 12 15 24 12 15 24 13 29 30 13 29 30 1 11 1 11 17 19 32 17 19 32 2 16 2 16 22 41 42 22 41 42 18 38 39 9 10 3 21 3 21 7 10 7 10 7 9 7 9 13 25 26 13 25 26 13 25 26 1 5 1 5 1 5 14 27 28 14 27 28 14 27 28 4 29 30 4 29 30 4 29 30 18 34 35 18 34 35 18 34 35 2 6 2 6 2 6 20 36 37 20 36 37 20 36 37 7 38 39 7 38 39 7 38 39 3 8 3 8 3 1.6794 123.6788 -116.4342 -124.5095 -2.5101 117.3768 22.5482 -95.9326 142.8507 146.8724 28.3916 -92.8251 -6.2904 173.9622 -168.3773 11.8753 58.5697 -172.4875 -59.7806 -138.4648 -9.5219 103.1849 7.5442 -168.7587 -147.5772 36.1199 -82.9508 38.8631 158.121 74.3755 -163.8106 -44.5527 -163.8513 -42.8879 76.3818 -15.9601 163.5396 170.3567 -8.3118 2.1115 -176.557 -13.6417 166.8303 158.3806 -21.1474 158.5571 -21.9049 -27.8036 151.7344 -25.0929 91.7369 -147.4326 -146.3599 -29.53 91.3005 93.8676 -149.3025 -28.472 -12.95 166.8022 105.0486 -75.1992 -134.3886 45.3637 38.2732 -78.8803 159.6764 -78.6033 164.2432 42.7999 160.1774 43.0239 -78.4194 -37.666 82.7726 -157.4811 79.6736 -159.8878 -40.1415 -159.2598 -38.8212 80.9252 61.2388 -61.9887 -176.0964 -62.9195 173.853 59.7453 -179.1892 57.5833 -56.5244 33.152 -150.3661 161.3793 -22.1388 -81.7585 94.7234 129.3143 8.1807 -109.2627 -109.4084 129.458 12.0146 8.3022 -112.8313 129.7252 -67.2031 171.1278 54.5399 55.454 -66.2152 177.197 170.8929 49.2237 -67.3641 -102.3966 76.3064 136.1233 -45.1736 16.8558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.1841999999998 AuxInfo=1/0/N:13,18,12,17,14,20,21,11,16,22,19,15,23,8,9,10,4,7,6,5,3,2,1/E:(15,16)/CRV:10.3,11.3,12.3,13.3,18.2,21.1,22.1,23.1/rA:48O1O1O1NNNN2NNNCCCCC3CCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s11;s12;s4s13;s1s5s11;s5;s16;s17;s2s6s16;s7s18;s6;s3s8s21;s7s9s10;s11;s12;s12;s13;s13;s14;s14;s4;s16;s5;s17;s17;s18;s18;s20;s20;s6;s21;s21;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.777097 0.000000 7.430677 4.025392 0.000000 2.627876 6.008559 9.312392 0.000000 2.328476 2.682202 5.667464 3.648712 0.000000 5.128042 2.320826 2.773311 7.146030 3.648295 0.000000 6.350041 5.603948 4.063710 8.213163 5.267859 4.659187 0.000000 8.507323 4.172535 2.299102 10.123221 6.572829 3.592966 6.285773 0.000000 7.954907 7.832398 6.205241 9.541605 7.157694 7.059027 2.402039 8.413373 0.000000 8.324691 7.650213 5.111618 10.345980 7.484809 6.281894 2.317494 7.379715 2.279165 0.000000 2.386057 4.660616 8.021852 1.462726 2.398331 5.987321 7.196589 8.776528 8.685735 9.422266 0.000000 3.429677 4.403837 8.209414 2.380694 2.948907 6.105841 8.093594 8.558452 9.771307 10.360017 1.524834 0.000000 3.959041 5.703746 9.551071 2.324881 4.215078 7.258757 9.408550 9.827306 11.050966 11.631220 2.422086 1.524203 0.000000 3.182976 6.262549 9.825940 1.459336 4.265166 7.432460 9.206023 10.386973 10.725260 11.329957 2.343087 2.401268 1.514842 0.000000 1.228193 3.957040 6.967051 2.399683 1.387056 4.796371 6.135287 7.905746 7.805774 8.285681 1.497809 2.502684 3.426041 3.093666 0.000000 2.902977 2.424368 4.551204 4.885920 1.440070 2.419177 4.395846 5.675840 6.529853 6.470803 3.775792 4.288109 5.465193 5.414418 2.488643 0.000000 3.555989 3.505185 4.306441 5.592536 2.465130 2.991904 2.968727 5.967142 5.023111 5.069821 4.564278 5.394487 6.611566 6.397452 3.315398 1.533868 0.000000 4.597761 3.685909 4.127068 6.120406 3.038946 3.678843 2.449026 5.826170 4.316274 4.764420 4.941511 5.724444 7.107208 7.083886 4.045382 2.575204 1.536053 0.000000 4.242733 1.229335 3.583971 5.963777 2.412782 1.387507 4.788599 4.274254 7.097376 6.763345 4.717456 4.793072 6.032584 6.301526 3.668796 1.525623 2.550424 3.109672 0.000000 5.610351 5.161868 4.664676 7.136397 4.430934 4.821145 1.463887 6.660393 2.809330 3.638628 6.101384 7.055075 8.396516 8.233962 5.234832 3.926653 2.543302 1.526049 4.519312 0.000000 6.482320 2.881695 2.421494 8.372342 4.892807 1.444586 5.535957 2.401472 7.910314 6.902451 7.166225 7.068440 8.208024 8.548529 6.086252 3.800793 4.354610 4.792157 2.487662 5.849719 0.000000 7.405891 3.514975 1.228018 9.210640 5.592538 2.417435 5.095350 1.378316 7.330861 6.280954 7.909141 7.883708 9.162670 9.554919 6.901500 4.538802 4.704055 4.704780 3.273200 5.527460 1.511316 0.000000 7.395536 6.892284 4.976968 9.230866 6.487044 5.865716 1.296516 7.238814 1.377181 1.374937 8.293844 9.274610 10.568815 10.290807 7.261535 5.646770 4.174447 3.649153 6.076333 2.352038 6.660536 6.105037 0.000000 3.077818 4.866605 7.997916 2.111742 2.665650 6.278096 6.879135 8.855300 8.174424 9.130913 1.095143 2.183018 3.226378 3.257986 2.120757 4.046695 4.553232 4.603928 4.975172 5.643820 7.451966 8.001866 7.917136 0.000000 3.463714 3.563646 7.482742 3.192687 2.623599 5.279139 7.827470 7.678076 9.702772 10.061600 2.202147 1.095750 2.153674 3.020835 2.549570 3.758187 5.061237 5.496243 4.013297 6.931603 6.145749 7.045402 9.065002 2.911007 0.000000 4.359103 4.616218 8.413078 3.082653 3.498300 6.571041 8.361488 8.656945 9.953341 10.668142 2.177418 1.095755 2.157195 3.255597 3.307737 4.864579 5.871308 5.927007 5.205843 7.233160 7.434971 8.095415 9.527831 2.334261 1.769539 0.000000 4.854338 6.483037 10.355944 2.766338 5.032052 8.187954 10.119114 10.592286 11.641684 12.374697 3.009603 2.156866 1.097141 2.156777 4.264122 6.363392 7.428943 7.770974 6.910569 9.012619 9.109863 9.984841 11.252166 3.541212 2.966760 2.289667 0.000000 4.476777 5.765273 9.686422 3.282457 4.673667 7.289256 9.939053 9.755016 11.726542 12.134008 3.303872 2.186280 1.094184 2.180220 4.027535 5.772210 7.068607 7.661531 6.148985 9.027086 8.112643 9.170668 11.141989 4.179516 2.323326 2.794142 1.771909 0.000000 2.756793 6.033027 9.469130 2.116309 4.118403 6.931458 8.994635 10.036658 10.634059 11.037003 2.758672 2.851377 2.162926 1.095913 2.964066 5.044438 6.101539 6.996163 5.933310 8.167402 8.046417 9.162045 10.092780 3.804637 3.108339 3.872522 3.047920 2.413326 0.000000 4.064141 7.349641 10.911798 2.121741 5.334346 8.501725 10.167619 11.472568 11.585406 12.261025 3.298202 3.349565 2.175236 1.093553 4.113410 6.472857 7.400349 8.086292 7.389523 9.173486 9.618354 10.643646 11.212159 4.078859 4.032081 4.054006 2.394326 2.701761 1.776557 0.000000 2.244932 6.357277 9.358983 1.017976 3.811066 7.189303 7.934002 10.359048 9.161171 9.959546 2.076722 3.254540 3.235089 2.065179 2.453875 4.862827 5.387419 6.044127 6.116552 6.921480 8.499649 9.345747 8.879668 2.614976 3.917817 4.013320 3.737730 4.089720 2.351281 2.549430 0.000000 2.575712 3.103200 5.087674 4.903366 2.058841 2.627639 4.977888 6.160280 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3.520611 3.230191 5.414387 6.241689 5.242486 4.732368 5.195328 5.848788 7.183739 7.354560 6.131404 7.021338 4.417532 2.403448 3.753868 0.000000 3.956781 4.098617 5.640831 6.488415 3.449639 2.662819 2.686278 5.620565 4.677119 4.768037 5.630355 6.474042 7.834178 7.634483 4.136446 2.145894 1.107228 2.192232 2.828541 2.545575 4.048047 5.044700 3.873115 5.839909 6.203887 6.665576 8.391073 8.542885 7.632055 8.568878 6.069711 2.399671 4.184362 1.776278 0.000000 4.222880 3.732754 4.785263 5.705478 2.919533 3.035226 2.657573 4.446081 4.666658 4.686767 4.737113 5.853352 7.108489 7.058819 3.762559 2.654018 2.206065 1.107053 2.872618 2.164033 4.224479 4.307769 3.832555 4.380799 6.095094 5.832676 7.292617 8.032951 7.477619 7.829803 5.586395 3.729431 3.249547 2.988824 2.897009 0.000000 3.647899 5.115454 6.400050 5.282872 3.444086 4.359903 3.417372 6.205771 4.955881 5.701797 4.737369 6.103673 7.158296 6.723774 3.679760 3.279994 2.191789 1.105599 4.144905 2.173291 5.708365 5.993380 4.538933 4.583595 6.297665 6.390532 7.428651 8.122803 7.050888 7.396418 4.882902 4.135842 4.135482 2.322558 2.977203 1.772369 0.000000 5.962762 5.959146 5.342888 7.662025 5.287863 4.416139 2.148219 6.035091 2.719437 3.916523 6.973779 8.235466 9.399069 9.103080 5.907325 4.687806 3.523472 2.186681 4.897188 1.112681 5.394113 5.430556 2.657983 6.656714 8.424119 8.322972 9.589871 10.357017 9.457101 9.777090 7.317894 5.557067 5.761667 4.092212 3.640642 2.539775 2.441198 0.000000 5.372396 5.940620 5.976731 7.576543 5.113606 4.190804 2.159678 6.612591 2.967491 4.226894 6.951147 8.135589 9.344039 8.937456 5.626194 4.197512 2.751751 2.171456 4.696443 1.115613 5.349767 5.874425 2.886385 6.917966 8.096231 8.361252 9.734892 10.212024 9.081073 9.696246 7.065145 4.775210 5.808336 3.125714 2.496977 3.078944 2.540544 1.792340 0.000000 5.464326 3.307674 3.425399 7.537117 3.990471 1.112990 1.579993 3.742107 3.880745 3.029245 6.392341 7.105909 8.574807 8.701130 5.147125 2.806332 2.582707 2.658988 2.177846 2.561799 2.178014 2.931284 2.606895 6.275192 7.014081 6.953834 8.937714 9.304465 8.897864 9.636376 7.373194 3.421929 4.241475 3.660225 2.217206 2.606069 3.764160 3.426283 3.188505 0.000000 6.906038 2.559070 3.253441 8.619510 4.949810 2.112422 4.501212 2.637165 6.460308 4.658741 7.222246 7.299761 8.837037 9.434502 6.274667 4.048001 4.871955 5.364805 2.603192 5.605852 1.104202 2.178889 5.075126 7.132971 7.089656 6.796736 9.190856 9.307646 9.598022 10.457056 8.724556 4.215801 4.678120 5.840028 4.592052 4.949878 6.413586 6.379712 6.229570 3.065084 0.000000 7.425597 3.840453 2.569730 9.415685 5.693964 2.100631 3.422920 3.337972 4.967166 3.046486 8.116150 8.479074 10.017019 10.409762 6.984685 4.538160 4.793813 5.050815 3.310870 4.784911 1.101394 2.152196 3.637557 7.992443 8.291696 8.103532 10.374445 10.595080 10.568417 11.406957 9.371740 4.818351 5.649326 5.823430 4.242442 4.816451 6.155815 5.507571 5.323358 2.403216 1.802189 0.000000 6.614266 1.954165 3.232528 7.608880 4.305793 2.930924 4.967797 1.034661 7.029656 5.416790 6.149742 6.246230 7.674313 8.440329 5.635992 4.103248 5.110547 5.155256 2.688648 5.745819 2.537874 2.062766 5.680388 5.741914 6.395331 5.533041 7.760328 8.250020 8.865360 9.347643 7.944309 4.693958 3.633368 6.064663 5.335549 4.316672 6.014468 6.241929 6.652475 3.758739 2.437343 3.589142 0.000000 7.923179 3.667328 2.589950 8.726630 5.637750 4.025091 5.295329 1.020568 6.932476 5.215288 7.326678 7.580223 8.904997 9.656641 6.926061 5.489395 6.198834 5.823984 4.141376 6.140723 3.396925 2.069845 5.688871 6.705596 7.897113 6.828841 8.816198 9.561932 10.210646 10.466316 9.091535 6.243178 4.974439 7.211427 6.416720 4.862522 6.631776 6.356957 7.167183 4.515169 3.633441 4.193374 1.795885 0.000000 7.728295 7.380930 5.782995 9.799968 7.158873 5.296760 2.659519 7.182039 1.016020 3.272981 9.099233 10.264718 11.514569 11.197801 7.852317 6.185091 4.937274 4.131230 6.214913 2.591207 5.961814 6.183380 2.101236 8.904111 10.285753 10.350331 11.808895 12.406599 11.413239 11.930770 9.352702 6.802864 7.674084 5.488102 4.491630 4.643599 4.559680 2.424528 2.398400 4.187504 7.003184 5.607224 7.547796 7.585954 0.000000 9.062828 7.851236 5.182035 11.018354 8.134179 5.729928 3.289623 7.012776 1.016936 2.567627 10.178970 11.260881 12.568604 12.411330 9.007261 7.158156 6.145341 5.278543 6.828041 3.790711 5.984807 5.915107 2.110141 9.862897 11.332412 11.194673 12.783400 13.457173 12.699300 13.160272 10.682541 7.826768 8.473315 6.875142 5.676742 5.490980 5.843473 3.491591 3.948743 4.710628 7.066562 5.494388 7.593069 7.286304 1.746073 0.000000 9.242670 6.817225 3.487164 11.265336 7.878993 4.680335 3.253529 5.615156 2.545097 1.017416 10.180619 10.979470 12.422316 12.530512 9.001974 6.766647 6.197524 5.699333 5.982674 4.510511 4.379016 4.325381 2.084293 9.887828 10.961699 10.734853 12.668587 13.197064 12.787063 13.398149 11.061564 7.317136 8.029121 7.140729 5.585142 5.672303 6.590996 4.653270 4.894925 3.968826 5.371800 3.655514 6.285070 5.985105 3.519933 2.429725 0.000000 8.227698 5.245902 1.825351 10.047564 6.567410 3.348428 2.666892 3.850992 3.270462 1.038674 8.854911 9.549896 11.004316 11.256932 7.793220 5.583939 5.332053 4.855557 4.575468 4.062201 2.901947 2.589489 2.115011 8.500943 9.589823 9.204071 11.198513 11.760045 11.576394 12.136134 9.970291 6.225731 6.562724 6.387263 4.912458 4.554103 5.838942 4.315961 4.760312 2.864668 3.938934 2.483661 4.540765 4.245012 4.157199 3.499368 1.769247 0.000000 0.4542299 0.1164747 0.0988237 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= 263 263 263 265 265 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 89811 LenC2= 14740 LenP2D= 45163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.07D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1117.31070668562 -1117.48998418744 -0.179277501818 -1117.68514397859 -0.195159791152 -1116.49482367031 1.190320308281 -1117.80422527680 -1.309401606491 -1117.90651519344 -0.102289916642 -1117.91659516038 -0.010079966939 -1117.91681697104 -0.000221810657 -1117.91687046577 -0.000053494732 -1117.91687993702 -0.000009471245 -1117.91711797448 -0.000238037462 -1117.91711824282 -0.000000268342 -1117.91711828546 -0.000000042636 -1117.91711860525 -0.000000319791 -1117.91711861868 -0.000000013438 -1117.91711861931 -0.000000000623 -1117.91711861955 -0.000000000241 -1117.91711861956 -0.000000000015 -1117.91711862 18 1.114189362127e+03 -6.612027727488e+03 2.380776638339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.29290212e+00 6.83660452e-01 -1.12031819e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006774020 -0.017141057 0.057709064 -0.014658654 0.031278521 -0.040891270 0.023822029 -0.038436408 -0.004707776 -0.013480845 -0.012835308 -0.015114523 -0.010789332 -0.010499117 0.005335995 -0.014624245 0.002189482 0.004176863 -0.009401157 0.010115642 0.003088195 0.004253850 0.010658924 -0.005839446 -0.001839003 -0.024762928 -0.014960450 0.023814016 0.004161098 0.016794104 -0.007183462 -0.016969933 -0.001760221 -0.001106992 0.015947196 -0.013695799 -0.015261564 0.007557384 -0.004139793 -0.008891166 -0.001740807 0.006027518 0.028235610 0.028482837 -0.045056295 0.000008911 -0.002939713 0.004362106 0.006021638 -0.005721851 -0.002276503 -0.000731467 0.004482825 0.003520544 0.024014157 -0.023227258 0.041498093 0.003451573 0.009116868 0.004265002 -0.008632735 -0.006606484 0.004231430 -0.006563413 0.038133248 -0.005248279 0.003358513 0.007185672 0.005752108 0.003055313 -0.003667581 -0.007186188 0.007111255 0.001259916 0.000807825 0.002467842 0.001856655 -0.005065352 -0.004544697 -0.001651786 -0.001823523 -0.002700941 0.005485100 0.002280992 0.001845896 0.006820330 0.011256347 -0.006383220 -0.003335889 0.002252712 0.004802713 -0.007013071 0.004120098 -0.003536243 -0.001984740 0.006724818 -0.000453835 0.005806098 -0.003639402 -0.004720809 -0.003801443 0.003824119 0.007990666 -0.000644490 0.001408586 0.004846764 0.004831355 -0.001977446 -0.007413641 -0.002043273 -0.004401886 0.000362201 -0.003347572 -0.012547837 -0.007936509 -0.011353864 0.001436619 0.001637487 -0.005611558 -0.000882688 -0.004582595 0.004043335 -0.001453516 0.002396962 0.005209747 0.005974983 -0.004624692 0.001229806 0.000225699 0.004973004 -0.003416615 -0.001764226 -0.001916545 0.002692514 0.000422177 0.000798320 -0.002047989 -0.000791125 0.001198517 -0.000285197 0.000320585 -0.005263498 0.002541381 -0.002593039 0.057709064 0.012630464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1117.97756380303 -1117.97775277684 -0.000188973806 -1117.97774812370 0.000004653140 -1117.97775437840 -0.000006254700 -1117.97764651416 0.000107864244 -1117.97764695186 -0.000000437707 -1117.97764686533 0.000000086533 -1117.97764723566 -0.000000370327 -1117.97764726835 -0.000000032696 -1117.97764726913 -0.000000000774 -1117.97764726947 -0.000000000348 -1117.97764726945 0.000000000024 -1117.97764726948 -0.000000000028 -1117.97764727 13 1.112686607566e+03 -6.695764935889e+03 2.423144771888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.743775 -18.739183 -18.725488 -14.027248 -14.017804 -14.016162 -14.007627 -14.001996 -13.976573 -13.957360 -10.014487 -10.009761 -9.997760 -9.987433 -9.947805 -9.938580 -9.927011 -9.923509 -9.904415 -9.894185 -9.891606 -9.888834 -9.888601 -0.952369 -0.943931 -0.934553 -0.902967 -0.838966 -0.835537 -0.825381 -0.817083 -0.800592 -0.798238 -0.720120 -0.682714 -0.679071 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0.306375 0.310698 0.322808 0.327829 0.332360 0.342779 0.350393 0.359270 0.361694 0.367518 0.370291 0.377147 0.382377 0.386130 0.394429 0.395896 0.405602 0.410897 0.414977 0.417341 0.418245 0.427283 0.435240 0.440564 0.446922 0.450578 0.452171 0.461648 0.471239 0.472025 0.480776 0.481688 0.489611 0.497091 0.500652 0.508976 0.516338 0.529889 0.530963 0.546216 0.553347 0.568033 0.587385 0.599590 0.612696 0.627800 0.644191 0.665023 0.666327 0.680914 0.691910 0.709178 0.727028 0.750768 0.766682 0.771722 0.776112 0.788215 0.795610 0.809869 0.817745 0.834055 0.846295 0.859532 0.878377 0.888233 0.891759 0.910530 0.920104 0.923237 0.926075 0.931080 0.940333 0.945886 0.946148 0.972784 0.989178 0.990912 1.004951 1.015254 1.028413 1.047158 1.054226 1.061083 1.070703 1.090965 1.101002 1.108096 1.115586 1.129654 1.131904 1.144827 1.156562 1.162184 1.171095 1.185484 1.198261 1.213659 1.230914 1.250827 1.284775 1.309548 1.331820 1.348038 1.370140 1.402332 1.413790 1.444681 1.463177 1.519443 1.556483 1.574552 1.600965 1.681578 1.695339 1.714574 22.373833 22.408129 22.428141 22.467762 22.531274 22.540168 22.586246 22.609267 22.618575 22.647721 22.664294 22.672742 22.685069 31.417768 31.449339 31.509021 31.521509 31.541657 31.549304 31.567282 41.542700 41.564372 41.568910 29.117951 29.118157 29.117803 22.046985 22.045292 22.044779 22.044169 22.045983 22.047037 22.048869 15.961805 15.958753 15.956882 15.957059 15.958223 15.956588 15.959033 15.957946 15.959532 15.957716 15.957505 15.956748 15.957840 2.405383 2.435109 2.474822 1.861060 2.072643 2.203223 2.099682 1.670890 2.027784 1.901611 1.512330 1.572997 1.566345 1.586085 1.611632 1.615477 1.619178 1.676048 1.570054 1.477848 1.421390 1.377751 1.471976 1.496655 1.406723 1.410018 1.351838 1.330344 1.456495 1.325577 1.213785 1.181318 1.317274 1.365489 1.554911 1.397255 1.465099 1.755674 1.431653 1.554526 1.317904 1.505749 1.700509 1.638600 1.635710 1.473583 1.444810 1.675639 1.453046 1.482110 1.293589 1.360229 1.319328 1.432894 1.201568 2.096118 1.845782 1.828191 2.113043 2.057501 2.195765 2.072074 2.292025 1.835567 1.693364 2.145312 2.069112 2.150584 1.946082 1.325683 1.371999 1.363630 1.350451 1.429149 1.208466 1.239655 1.296729 1.457537 1.248299 1.418938 1.106079 1.381937 1.319742 1.402569 1.435601 1.385358 1.487217 1.423903 1.300288 1.444424 1.628359 1.546240 1.496650 1.589229 1.545786 1.718683 1.380214 1.263125 1.623042 1.640623 1.722347 1.576279 1.292091 1.302830 1.517406 1.391438 1.425026 1.616937 1.638729 1.434343 1.589937 1.328292 1.729367 1.811309 1.597312 1.600147 1.514883 1.675642 1.624743 1.610709 1.529468 1.780154 1.812348 1.541261 1.857725 1.977065 1.928416 1.775346 2.173472 1.657750 2.013472 1.634731 2.105265 2.074900 2.473166 2.235054 2.128688 2.062777 1.863231 2.297105 2.353462 2.327106 2.169843 2.426982 2.631983 2.432026 2.300011 2.443821 2.561335 2.872600 2.382516 2.386678 2.545224 2.397536 2.537333 2.205841 2.182690 2.198474 1.961758 2.324264 2.392334 2.255479 2.215871 2.087601 2.206337 2.244459 2.172441 2.237586 2.332946 2.282507 2.417427 2.399236 2.390316 2.509163 2.644049 2.545226 2.527286 2.581905 2.588462 2.615569 2.807633 2.774124 2.837289 2.721597 2.925233 2.919845 2.893606 2.952804 2.958338 2.975460 2.990405 2.761455 3.036926 2.810767 2.896340 3.072897 3.005315 2.981888 2.877715 2.858933 2.712330 2.793913 2.972968 2.774678 2.558583 2.708403 2.731013 2.751168 2.791897 2.778966 2.856795 2.712131 2.738049 2.862527 2.903003 2.997806 2.861361 2.932785 3.022711 2.828734 3.085192 3.184849 3.200381 3.069517 3.208662 3.733244 3.344467 3.673259 3.942924 3.615244 3.403942 5.061449 5.166326 5.115072 57.398716 57.408689 57.410335 57.408346 57.409270 57.410335 57.387562 57.400312 57.401733 57.394634 57.390878 57.370498 57.375891 80.072254 80.074142 80.072812 80.072909 80.072766 80.070228 80.074827 105.845526 105.844306 105.844569 1.112686607566D+03 PT27208.100S Wed Sep 6 01:45:45 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 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1.01969 1.10387 0.03549 0.18750 0.46186 1.15952 0.83070 0.84753 0.74384 0.92432 1.04472 1.01983 0.02584 0.30376 0.36636 1.15916 0.83123 0.83127 0.73102 1.01788 1.10609 1.01151 0.23532 0.43229 0.22915 1.15907 0.83141 0.82010 0.71788 1.01245 0.96079 1.18089 0.26040 0.19725 0.51438 1.15907 0.83133 0.81780 0.74593 0.96984 1.00022 1.18366 0.19081 0.24859 0.53276 1.17436 0.81404 0.72882 0.61542 0.85030 0.83420 0.90939 0.06289 0.05728 0.19482 1.17432 0.81423 0.72717 0.62522 0.85443 0.87886 0.91700 0.09668 0.16664 0.19011 1.17431 0.81425 0.72748 0.61748 0.86476 0.86960 0.92123 0.12559 0.10639 0.21364 1.17437 0.81430 0.73381 0.62141 0.83471 0.85366 0.92785 0.10619 0.10413 0.22681 1.17456 0.81405 0.79027 0.27259 0.86314 0.81156 0.80170 0.09292 0.08395 0.10861 1.17435 0.81403 0.73292 0.59363 0.81514 0.89302 0.88898 0.06402 0.02595 0.11189 1.17426 0.81419 0.72080 0.65453 0.93120 0.86375 0.87764 0.16625 0.12603 0.11772 1.17429 0.81419 0.72299 0.64108 0.86221 0.91952 0.87787 0.07816 0.18449 0.12687 1.17455 0.81400 0.78523 0.32056 0.87784 0.86475 0.73335 0.06500 0.05371 0.17933 1.17435 0.81424 0.73081 0.65124 0.85783 0.84344 0.92255 0.09069 0.13927 0.22685 1.17426 0.81421 0.73225 0.67119 0.90908 0.86332 0.88949 0.19499 0.15709 0.12912 1.17462 0.81413 0.79669 0.22841 0.82527 0.74538 0.88349 0.03312 0.12073 0.11767 1.17448 0.81460 0.78493 0.17121 0.89675 0.82565 0.79035 0.02655 0.03075 0.16399 0.51660 0.24750 0.51295 0.26457 0.51493 0.25978 0.51395 0.26659 0.51414 0.26357 0.51460 0.29323 0.51740 0.26201 0.49501 0.21090 0.50799 0.22944 0.48300 0.17816 0.50874 0.20857 0.51275 0.27051 0.51217 0.27289 0.51412 0.26846 0.51311 0.26244 0.51400 0.28262 0.42455 0.14506 0.50792 0.22814 0.51123 0.24301 0.46361 0.15767 0.48984 0.18804 0.49306 0.16687 0.49235 0.19386 0.49560 0.20838 0.45835 0.14082 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O N N N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.290318 -0.363946 -0.324310 -0.328981 -0.390268 -0.334294 -0.266418 -0.584928 -0.654620 -0.680010 -0.241523 -0.444653 -0.434727 -0.397227 0.186642 -0.113940 -0.446372 -0.401669 0.131681 -0.451279 -0.535018 0.260499 0.320733 0.235895 0.222478 0.225287 0.219463 0.222296 0.192172 0.220582 0.294085 0.262568 0.338847 0.282681 0.216741 0.214945 0.217417 0.224458 0.203379 0.430399 0.263940 0.245760 0.378724 0.322116 0.340068 0.313787 0.296024 0.400836 0.00000 1.98616971e+00 -4.66394180e-01 -2.28451956e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0483 -1.1855 -0.5807 5.2181 -119.8284 -129.8688 -139.8597 -29.2143 0.5909 -0.2391 10.0239 -0.0165 -10.0074 -29.2143 0.5909 -0.2391 134.3929 -36.2975 8.0707 60.7642 -76.1934 30.2233 5.9093 24.7639 -19.2195 25.7852 -9353.6786 -2329.0023 -585.4452 -843.7470 -202.1064 -211.5274 12.6609 -158.2731 8.5974 -2062.0031 -2033.8539 -484.5913 123.1628 -65.9937 -13.7054 0 -1117.9776473 3.636E-9 8.999E-6 7.4525145,-0.012246,-7.4402685,-21.7201511,0.4393191,-0.1777755 C01 [X(C13H25N7O3)] 1.9861697 -0.4663942 -0.228452 @ 0.000002613 -0.000000079 0.000001477 -0.000008126 0.000004699 -0.000000657 0.000014034 -0.000003840 -0.000005635 -0.000009797 0.000005805 -0.000011865 -0.000000775 -0.000006731 0.000006992 -0.000010879 0.000043643 0.000016319 -0.000004486 -0.000002349 -0.000002303 0.000003498 0.000003529 0.000002191 -0.000007523 0.000007291 -0.000002955 -0.000007608 -0.000016178 0.000005946 0.000008352 0.000006018 0.000008985 0.000009215 0.000009298 -0.000005985 -0.000015683 -0.000015025 0.000019039 -0.000002159 -0.000007367 -0.000016569 0.000005076 0.000005404 0.000004278 -0.000009345 -0.000001599 -0.000004469 -0.000000906 -0.000002268 -0.000003876 -0.000001676 -0.000001243 0.000002706 -0.000000409 0.000007199 0.000005144 0.000003936 -0.000003952 -0.000002686 -0.000006276 -0.000011325 -0.000001744 -0.000021937 0.000013849 0.000017376 0.000020547 0.000002566 -0.000002303 -0.000001592 -0.000001403 -0.000001349 -0.000006184 -0.000017471 0.000002122 0.000000786 -0.000002928 0.000008570 0.000004679 -0.000000267 -0.000003105 -0.000003289 -0.000001189 -0.000004008 0.000014525 0.000006741 0.000000782 0.000000414 -0.000007254 0.000004921 -0.000003150 -0.000007350 -0.000012309 -0.000000341 -0.000001561 0.000000050 -0.000001369 -0.000000314 -0.000000334 0.000000615 -0.000002735 -0.000001634 -0.000000303 0.000001013 -0.000000960 0.000001896 0.000002510 -0.000001610 0.000002353 0.000003085 -0.000001659 0.000002493 0.000005640 0.000000599 0.000003205 0.000000101 -0.000000562 0.000022081 -0.000046908 -0.000016010 -0.000003214 0.000003591 0.000001578 0.000000883 0.000004280 0.000002132 0.000002329 -0.000003887 0.000000782 -0.000002727 0.000002235 0.000003092 0.000001129 0.000002124 -0.000003757 0.000002751 0.000002845 0.000001052 0.000003214 0.000002481 -0.000000538 -0.000000870 0.000019276 -0.000007251 302.1841999999998 AuxInfo=1/0/N:13,18,12,17,14,20,21,11,16,22,19,15,23,8,9,10,4,7,6,5,3,2,1/E:(15,16)/CRV:10.3,11.3,12.3,13.3,18.2,21.1,22.1,23.1/rA:48O1O1O1NNNN2NNNCCCCC3CCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s11;s12;s4s13;s1s5s11;s5;s16;s17;s2s6s16;s7s18;s6;s3s8s21;s7s9s10;s11;s12;s12;s13;s13;s14;s14;s4;s16;s5;s17;s17;s18;s18;s20;s20;s6;s21;s21;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000170777 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C13H25N7O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.1841999999998 0 1 AuxInfo=1/0/N:13,18,12,17,14,20,21,11,16,22,19,15,23,8,9,10,4,7,6,5,3,2,1/E:(15,16)/CRV:10.3,11.3,12.3,13.3,18.2,21.1,22.1,23.1/rA:48O1O1O1NNNN2NNNCCCCC3CCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s11;s12;s4s13;s1s5s11;s5;s16;s17;s2s6s16;s7s18;s6;s3s8s21;s7s9s10;s11;s12;s12;s13;s13;s14;s14;s4;s16;s5;s17;s17;s18;s18;s20;s20;s6;s21;s21;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29981.inp" -scrdir="/scratch/" chk=000170777-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 000170777 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000038 0.056839 0.013575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.783161e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2041.9558656064 280 652 280 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.1841999999998 AuxInfo=1/0/N:13,18,12,17,14,20,21,11,16,22,19,15,23,8,9,10,4,7,6,5,3,2,1/E:(15,16)/CRV:10.3,11.3,12.3,13.3,18.2,21.1,22.1,23.1/rA:48O1O1O1NNNN2NNNCCCCC3CCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s11;s12;s4s13;s1s5s11;s5;s16;s17;s2s6s16;s7s18;s6;s3s8s21;s7s9s10;s11;s12;s12;s13;s13;s14;s14;s4;s16;s5;s17;s17;s18;s18;s20;s20;s6;s21;s21;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.905688 0.000000 8.362260 4.513626 0.000000 2.783605 6.185778 9.832609 0.000000 2.334504 2.702128 6.347609 3.729195 0.000000 5.374916 2.340731 3.372841 7.331382 3.625445 0.000000 6.059073 4.738482 3.832886 8.108849 4.925035 2.679879 0.000000 7.308149 2.846856 2.337022 8.360353 5.033520 3.117799 4.735945 0.000000 8.084850 7.086750 4.954625 10.117008 7.227957 4.948232 2.400195 6.560845 0.000000 8.308284 5.881935 2.860347 10.274818 6.886428 3.768510 2.363948 4.801832 2.347748 0.000000 2.468645 4.742324 8.508387 1.484620 2.462347 6.065892 7.133886 6.933521 9.289425 9.175654 0.000000 3.463848 4.804098 8.997929 2.429911 3.180238 6.555707 8.091045 7.159276 10.371043 9.978304 1.566237 0.000000 4.396989 6.329005 10.442342 2.389185 4.601954 8.074474 9.467439 8.569141 11.681839 11.415182 2.430030 1.548668 0.000000 3.812370 6.967247 10.930422 1.491837 4.756113 8.368954 9.412096 9.280170 11.496436 11.536234 2.435548 2.413294 1.546774 0.000000 1.275338 4.015980 7.675103 2.500628 1.374665 4.901820 5.895512 6.375835 8.071091 8.020680 1.546509 2.584995 3.759063 3.576399 0.000000 2.913874 2.450243 5.621104 5.013929 1.475614 2.486754 3.881346 4.713712 6.220804 5.816947 3.873423 4.498450 5.953840 6.035467 2.519167 0.000000 3.076452 3.781774 5.831652 5.460373 2.540917 2.892512 3.052856 5.484506 5.157067 5.295813 4.610845 5.575315 6.891526 6.667581 3.152951 1.546909 0.000000 3.892287 4.312948 5.419562 5.767271 3.160316 3.287636 2.469196 5.311250 4.356756 4.774301 4.971090 6.160193 7.385640 7.140255 3.778205 2.627619 1.553325 0.000000 4.390172 1.295703 4.299015 6.146423 2.420064 1.360678 3.610887 3.273809 5.996928 5.032657 4.820892 5.210075 6.737870 7.102970 3.747603 1.546164 2.617668 3.239911 0.000000 5.295323 5.229580 5.092971 7.280935 4.608080 3.564191 1.483822 5.653840 2.848086 3.701011 6.515637 7.681686 8.928388 8.664575 5.293742 3.794892 2.569326 1.544599 4.063800 0.000000 6.755729 2.798192 2.467019 8.553276 4.838698 1.475325 3.483645 2.448100 5.388961 3.603256 7.202654 7.512160 9.044615 9.514830 6.176732 3.844829 4.366100 4.627077 2.440732 4.677006 0.000000 7.458776 3.283868 1.279052 8.900068 5.349043 2.506339 3.828847 1.367730 5.488981 3.550588 7.522107 7.885958 9.356502 9.912735 6.710967 4.666840 5.153439 4.985792 3.226227 4.993221 1.542809 0.000000 7.373237 5.778805 3.731731 9.400526 6.227622 3.621452 1.328168 5.235092 1.398182 1.382084 8.428755 9.382132 10.761819 10.721073 7.217958 5.175203 4.356046 3.701360 4.739559 2.428855 3.996668 4.137599 0.000000 3.232893 4.636819 8.048808 2.144449 2.626312 5.982502 6.932427 6.445950 9.033935 8.873327 1.111191 2.199763 2.958371 3.165684 2.164624 4.081840 4.780665 4.821269 4.791963 6.336162 7.036986 7.130291 8.172236 0.000000 3.262204 4.742961 9.121873 2.949986 3.220152 6.416208 8.093368 7.350661 10.406373 9.985189 2.204593 1.106627 2.188282 2.800722 2.634735 4.292837 5.423027 6.268383 5.083291 7.746693 7.384979 7.963304 9.397385 3.065872 0.000000 4.209252 4.296599 8.461617 3.354897 3.278313 6.296835 8.030860 6.465455 10.350057 9.734197 2.238327 1.103856 2.230594 3.401820 3.131549 4.565520 5.806070 6.310376 4.946961 7.787437 7.078666 7.324721 9.273865 2.415272 1.790458 0.000000 5.097559 6.644498 10.534439 2.798500 5.044080 8.453069 9.771047 8.604863 11.942476 11.652659 2.822544 2.193242 1.105705 2.188238 4.320961 6.477179 7.397642 7.691712 7.133406 9.226524 9.360475 9.495031 11.029555 2.943069 3.092984 2.487703 0.000000 5.139030 6.872225 11.144625 3.361701 5.375180 8.722968 10.294725 9.194366 12.557641 12.198298 3.414780 2.224154 1.103631 2.219027 4.586209 6.636955 7.666790 8.292181 7.369157 9.825565 9.625816 10.005541 11.593841 4.003625 2.471408 2.736321 1.791772 0.000000 3.753269 7.235530 11.336885 2.177815 5.029406 8.552796 9.655581 9.739966 11.748377 11.813178 3.029329 2.842476 2.190057 1.114203 3.799793 6.142474 6.754977 7.430198 7.303983 8.921952 9.728008 10.285379 10.979497 3.962786 2.788901 3.905701 3.085980 2.445819 0.000000 4.715474 7.963125 11.806943 2.153380 5.726287 9.351447 10.257903 10.157691 12.264370 12.402161 3.322742 3.385371 2.210783 1.105553 4.534551 7.033589 7.572281 7.918692 8.101655 9.427398 10.503890 10.826625 11.550131 3.843029 3.868447 4.266750 2.442553 2.727416 1.795158 0.000000 2.245099 6.422311 9.941413 1.030636 3.795921 7.276184 7.840824 8.659760 9.755391 10.097564 2.082200 3.160609 3.268773 2.126932 2.450256 4.876552 5.081191 5.451816 6.181903 6.908349 8.593556 9.051556 9.130451 2.816971 3.408236 4.133840 3.799819 4.129427 2.384760 2.713204 0.000000 2.954369 2.857286 6.301198 5.258473 2.111369 2.984857 4.589324 5.383972 6.868090 6.427474 4.204900 4.573630 6.015814 6.087366 2.821350 1.114275 2.144561 3.538789 2.129658 4.574131 4.221843 5.289653 5.834505 4.654830 4.099673 4.727910 6.693591 6.551300 6.000615 7.141314 5.058398 0.000000 3.236953 2.190401 6.058613 4.034988 1.027926 3.696829 5.291422 4.440482 7.626857 7.025257 2.591253 2.990989 4.460553 4.927883 2.083469 2.114295 3.356214 3.775024 2.401881 5.157644 4.674666 4.992084 6.531096 2.489680 3.200350 2.744663 4.759431 5.201552 5.325430 5.876464 4.340209 2.738302 0.000000 2.380405 4.573519 6.933150 4.966263 2.774869 3.942855 3.984742 6.510944 5.870497 6.277426 4.374911 5.413600 6.592199 6.150124 2.880007 2.141266 1.102465 2.194910 3.520611 3.230192 5.414386 6.241689 5.242486 4.732368 5.195328 5.848788 7.183739 7.354560 6.131404 7.021339 4.417532 2.403448 3.753869 0.000000 3.956781 4.098618 5.640831 6.488415 3.449639 2.662819 2.686278 5.620565 4.677119 4.768037 5.630355 6.474042 7.834178 7.634483 4.136445 2.145893 1.107227 2.192232 2.828541 2.545575 4.048047 5.044701 3.873115 5.839909 6.203887 6.665576 8.391073 8.542884 7.632054 8.568878 6.069710 2.399672 4.184362 1.776278 0.000000 4.222879 3.732753 4.785263 5.705478 2.919532 3.035225 2.657573 4.446081 4.666659 4.686767 4.737113 5.853351 7.108488 7.058819 3.762559 2.654017 2.206065 1.107053 2.872617 2.164033 4.224479 4.307769 3.832555 4.380798 6.095093 5.832675 7.292616 8.032950 7.477618 7.829803 5.586394 3.729431 3.249546 2.988824 2.897008 0.000000 3.647899 5.115454 6.400050 5.282872 3.444087 4.359902 3.417372 6.205771 4.955881 5.701797 4.737369 6.103673 7.158296 6.723774 3.679760 3.279993 2.191789 1.105599 4.144905 2.173291 5.708364 5.993380 4.538932 4.583595 6.297665 6.390532 7.428651 8.122803 7.050888 7.396418 4.882903 4.135843 4.135481 2.322559 2.977203 1.772369 0.000000 5.962761 5.959146 5.342888 7.662025 5.287863 4.416139 2.148220 6.035091 2.719437 3.916523 6.973778 8.235465 9.399068 9.103080 5.907324 4.687806 3.523471 2.186681 4.897189 1.112681 5.394112 5.430555 2.657983 6.656713 8.424118 8.322972 9.589870 10.357017 9.457100 9.777090 7.317893 5.557067 5.761667 4.092212 3.640642 2.539775 2.441198 0.000000 5.372396 5.940621 5.976732 7.576544 5.113607 4.190804 2.159679 6.612592 2.967491 4.226893 6.951148 8.135590 9.344040 8.937457 5.626194 4.197512 2.751751 2.171456 4.696444 1.115614 5.349767 5.874425 2.886385 6.917967 8.096232 8.361253 9.734893 10.212024 9.081073 9.696247 7.065145 4.775211 5.808337 3.125715 2.496977 3.078944 2.540545 1.792340 0.000000 5.464326 3.307674 3.425400 7.537118 3.990471 1.112990 1.579993 3.742108 3.880745 3.029245 6.392342 7.105909 8.574806 8.701130 5.147124 2.806331 2.582707 2.658987 2.177846 2.561799 2.178013 2.931285 2.606895 6.275192 7.014081 6.953834 8.937714 9.304465 8.897863 9.636377 7.373194 3.421929 4.241475 3.660224 2.217206 2.606070 3.764159 3.426283 3.188506 0.000000 6.906038 2.559070 3.253441 8.619511 4.949810 2.112423 4.501212 2.637166 6.460309 4.658742 7.222247 7.299761 8.837037 9.434503 6.274667 4.048002 4.871955 5.364805 2.603192 5.605853 1.104202 2.178889 5.075127 7.132972 7.089656 6.796736 9.190856 9.307646 9.598022 10.457056 8.724556 4.215801 4.678120 5.840029 4.592052 4.949878 6.413586 6.379712 6.229571 3.065084 0.000000 7.425597 3.840454 2.569730 9.415686 5.693965 2.100632 3.422919 3.337973 4.967166 3.046486 8.116150 8.479074 10.017019 10.409763 6.984685 4.538161 4.793813 5.050815 3.310870 4.784911 1.101394 2.152196 3.637557 7.992443 8.291697 8.103533 10.374445 10.595080 10.568417 11.406958 9.371740 4.818351 5.649326 5.823430 4.242442 4.816451 6.155815 5.507571 5.323359 2.403216 1.802190 0.000000 6.614266 1.954165 3.232528 7.608881 4.305793 2.930924 4.967797 1.034660 7.029656 5.416790 6.149742 6.246231 7.674313 8.440329 5.635992 4.103248 5.110547 5.155256 2.688647 5.745819 2.537874 2.062766 5.680388 5.741914 6.395331 5.533041 7.760328 8.250020 8.865359 9.347643 7.944309 4.693958 3.633367 6.064663 5.335549 4.316671 6.014468 6.241928 6.652475 3.758739 2.437343 3.589143 0.000000 7.923179 3.667328 2.589950 8.726630 5.637750 4.025092 5.295329 1.020568 6.932476 5.215289 7.326678 7.580223 8.904996 9.656642 6.926061 5.489395 6.198834 5.823985 4.141376 6.140723 3.396925 2.069846 5.688871 6.705596 7.897113 6.828842 8.816198 9.561931 10.210646 10.466317 9.091534 6.243178 4.974438 7.211428 6.416720 4.862522 6.631776 6.356957 7.167184 4.515170 3.633442 4.193375 1.795886 0.000000 7.728294 7.380931 5.782996 9.799969 7.158873 5.296760 2.659519 7.182039 1.016021 3.272981 9.099233 10.264719 11.514569 11.197801 7.852317 6.185091 4.937275 4.131230 6.214914 2.591207 5.961814 6.183380 2.101236 8.904112 10.285753 10.350331 11.808895 12.406599 11.413239 11.930771 9.352702 6.802865 7.674084 5.488102 4.491631 4.643600 4.559680 2.424528 2.398400 4.187505 7.003185 5.607224 7.547796 7.585955 0.000000 9.062827 7.851236 5.182035 11.018354 8.134180 5.729929 3.289623 7.012777 1.016935 2.567626 10.178970 11.260881 12.568604 12.411331 9.007261 7.158155 6.145341 5.278543 6.828042 3.790711 5.984807 5.915107 2.110141 9.862897 11.332413 11.194673 12.783400 13.457173 12.699299 13.160272 10.682541 7.826768 8.473315 6.875142 5.676742 5.490980 5.843473 3.491592 3.948743 4.710628 7.066563 5.494387 7.593069 7.286305 1.746073 0.000000 9.242670 6.817225 3.487164 11.265336 7.878993 4.680335 3.253529 5.615156 2.545098 1.017417 10.180619 10.979470 12.422316 12.530513 9.001974 6.766647 6.197524 5.699333 5.982675 4.510511 4.379016 4.325381 2.084294 9.887828 10.961699 10.734853 12.668587 13.197064 12.787063 13.398149 11.061564 7.317136 8.029121 7.140730 5.585142 5.672303 6.590996 4.653270 4.894925 3.968826 5.371800 3.655514 6.285069 5.985106 3.519933 2.429725 0.000000 8.227699 5.245902 1.825351 10.047565 6.567411 3.348429 2.666893 3.850992 3.270462 1.038674 8.854912 9.549896 11.004317 11.256933 7.793221 5.583939 5.332053 4.855558 4.575469 4.062201 2.901947 2.589489 2.115011 8.500944 9.589823 9.204072 11.198513 11.760046 11.576394 12.136135 9.970291 6.225732 6.562724 6.387264 4.912458 4.554104 5.838942 4.315962 4.760312 2.864669 3.938934 2.483660 4.540765 4.245013 4.157200 3.499369 1.769246 0.000000 C13H25N7O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.1841999999998 AuxInfo=1/0/N:13,18,12,17,14,20,21,11,16,22,19,15,23,8,9,10,4,7,6,5,3,2,1/E:(15,16)/CRV:10.3,11.3,12.3,13.3,18.2,21.1,22.1,23.1/rA:48O1O1O1NNNN2NNNCCCCC3CCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s11;s12;s4s13;s1s5s11;s5;s16;s17;s2s6s16;s7s18;s6;s3s8s21;s7s9s10;s11;s12;s12;s13;s13;s14;s14;s4;s16;s5;s17;s17;s18;s18;s20;s20;s6;s21;s21;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4542298 0.1164747 0.0988237 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 89811 LenC2= 14740 LenP2D= 45163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.07D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1117.44278946123 -1117.60105922812 -0.158269766884 -1117.72164896199 -0.120589733873 -1116.83166573775 0.889983224244 -1117.90353077981 -1.071865042061 -1117.97233349982 -0.068802720016 -1117.97717724703 -0.004843747205 -1117.97771593747 -0.000538690445 -1117.97774671594 -0.000030778463 -1117.97766220637 0.000084509565 -1117.97765843226 0.000003774110 -1117.97766319960 -0.000004767338 -1117.97766316703 0.000000032573 -1117.97766322372 -0.000000056699 -1117.97766322690 -0.000000003171 -1117.97766322728 -0.000000000389 -1117.97766322728 0.000000000002 -1117.97766322735 -0.000000000071 -1117.97766323 18 1.112686518402e+03 -6.695764825515e+03 2.423144778279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945432. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 3.44D+02 7.12D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.59D+02 2.53D+00. 144 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 2.23D-01 3.68D-02. 144 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.53D-04 7.84D-04. 85 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.18D-08 1.10D-05. 5 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 1.09D-12 1.01D-07. 1 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 4.44D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 667 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.781 -5.424 196.639 -2.185 -4.292 140.504 419.208 -14.168 342.607 -8.477 -23.196 243.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5165.900S Wed Sep 6 02:07:33 2017 -18.74378 -18.73918 -18.72549 -14.02724 -14.01780 -14.01618 -14.00763 -14.00199 -13.97657 -13.95737 -10.01448 -10.00976 -9.99776 -9.98744 -9.94780 -9.93858 -9.92701 -9.92351 -9.90442 -9.89418 -9.89160 -9.88884 -9.88860 -0.95237 -0.94393 -0.93455 -0.90296 -0.83897 -0.83554 -0.82538 -0.81708 -0.80059 -0.79823 -0.72012 -0.68271 -0.67907 -0.66170 -0.64181 -0.60121 -0.56453 -0.55444 -0.53812 -0.52720 -0.51676 -0.51399 -0.50558 -0.49744 -0.48907 -0.48705 -0.48014 -0.45517 -0.44464 -0.43477 -0.42977 -0.42861 -0.41484 -0.41311 -0.40258 -0.38841 -0.37922 -0.36900 -0.36452 -0.35731 -0.35316 -0.34918 -0.34844 -0.34096 -0.33449 -0.33149 -0.32810 -0.32246 -0.31119 -0.30370 -0.30006 -0.29244 -0.29184 -0.28275 -0.28067 -0.23982 -0.23542 -0.23182 -0.22604 -0.21581 -0.20624 -0.20352 -0.19503 -0.19215 -0.14976 -0.03754 -0.03119 -0.01490 -0.00314 0.03792 0.06495 0.07175 0.08031 0.09046 0.09514 0.09653 0.10051 0.10724 0.11614 0.11793 0.12174 0.12377 0.12721 0.13588 0.14179 0.14453 0.14663 0.15001 0.15281 0.15449 0.16141 0.16502 0.16818 0.17369 0.17734 0.17998 0.18457 0.19402 0.19637 0.20187 0.20249 0.21271 0.21800 0.22395 0.22627 0.23564 0.24203 0.24953 0.25178 0.26455 0.26809 0.27212 0.27843 0.28236 0.28475 0.29241 0.29513 0.30174 0.30637 0.31069 0.32279 0.32782 0.33233 0.34276 0.35038 0.35926 0.36169 0.36752 0.37028 0.37716 0.38238 0.38614 0.39443 0.39590 0.40560 0.41091 0.41499 0.41737 0.41824 0.42728 0.43524 0.44056 0.44694 0.45057 0.45217 0.46165 0.47125 0.47202 0.48077 0.48169 0.48960 0.49709 0.50065 0.50898 0.51633 0.52989 0.53097 0.54622 0.55332 0.56805 0.58738 0.59957 0.61269 0.62780 0.64419 0.66503 0.66633 0.68090 0.69190 0.70918 0.72702 0.75077 0.76670 0.77172 0.77610 0.78821 0.79562 0.80987 0.81775 0.83406 0.84630 0.85953 0.87839 0.88823 0.89176 0.91053 0.92010 0.92323 0.92608 0.93108 0.94033 0.94589 0.94615 0.97279 0.98917 0.99091 1.00495 1.01525 1.02842 1.04716 1.05422 1.06108 1.07071 1.09096 1.10100 1.10810 1.11559 1.12966 1.13190 1.14483 1.15656 1.16218 1.17109 1.18548 1.19826 1.21366 1.23091 1.25083 1.28476 1.30954 1.33181 1.34803 1.37013 1.40232 1.41378 1.44467 1.46318 1.51944 1.55643 1.57454 1.60097 1.68158 1.69535 1.71458 22.37384 22.40813 22.42814 22.46776 22.53127 22.54017 22.58625 22.60927 22.61858 22.64772 22.66429 22.67274 22.68507 31.41777 31.44934 31.50903 31.52150 31.54165 31.54930 31.56728 41.54270 41.56438 41.56891 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O N N N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.290282 -0.363936 -0.324311 -0.328867 -0.390204 -0.334136 -0.266419 -0.584884 -0.654622 -0.680039 -0.241598 -0.444545 -0.434647 -0.397397 0.186471 -0.113957 -0.446413 -0.401669 0.131625 -0.451292 -0.535199 0.260508 0.320793 0.235898 0.222454 0.225266 0.219437 0.222294 0.192209 0.220609 0.294094 0.262587 0.338846 0.282680 0.216744 0.214958 0.217413 0.224440 0.203388 0.430399 0.263980 0.245812 0.378699 0.322107 0.340059 0.313781 0.296020 0.400842 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 N N N C C C C C C C C C C C C C -0.290282 -0.363936 -0.324311 -0.034773 -0.051358 0.096264 -0.266419 0.115922 -0.000783 0.016823 -0.005700 0.003175 0.007084 0.015421 0.186471 0.148631 0.053011 0.030703 0.131625 -0.023464 -0.025406 0.260508 0.320793 0.00000 1.97993345e+00 -4.56158614e-01 -2.93460047e-01 2.74780557e+02 -5.42383642e+00 1.96639365e+02 -2.18528459e+00 -4.29203075e+00 1.40504160e+02 -5.7050 -0.0008 -0.0006 -0.0006 1.3718 6.9955 21.4798 36.0303 38.3256 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3122 35.6134 38.2213 42.5287 58.8426 70.2757 80.0882 103.7983 107.2331 126.1943 131.0169 140.1431 153.6917 172.6052 192.1745 225.2385 228.9990 237.5378 244.6823 265.0129 284.0997 290.5596 311.0635 334.6715 349.1737 375.7165 428.2853 440.6012 443.5068 468.0255 476.9861 510.5242 523.5102 544.5203 551.6154 558.1179 578.0046 590.3154 619.3505 640.1759 662.5765 672.9232 721.4201 726.3887 755.0458 766.7643 789.9831 807.0059 821.0908 846.1746 850.8131 866.4720 869.6550 879.4281 898.3892 923.5977 925.7373 953.3436 976.7620 980.4391 996.0270 1004.9629 1037.4262 1048.7471 1057.7599 1062.1848 1065.9874 1096.7883 1104.3289 1120.7420 1128.3966 1139.0223 1143.8797 1161.7248 1164.9456 1172.8488 1182.6593 1215.6403 1223.4652 1235.3506 1238.9185 1269.1763 1271.8138 1278.9505 1295.3776 1300.0598 1304.5383 1313.0130 1325.6656 1331.2791 1335.4304 1342.7537 1361.0507 1369.9707 1377.4475 1435.3515 1444.4258 1451.7887 1463.4553 1466.7623 1469.4480 1470.1184 1478.3932 1483.6415 1500.5940 1541.2297 1595.3655 1605.3700 1610.3327 1622.1917 1639.2976 1658.7118 1677.4070 2186.6191 2894.1030 2917.0170 2928.7535 2932.6588 2953.8284 2997.4319 2999.9765 3003.7835 3005.0287 3023.9464 3025.1614 3049.5990 3068.5577 3076.8364 3083.4983 3104.4841 3217.8048 3310.9267 3430.0712 3460.9601 3554.3494 3601.1826 3626.1282 3697.8510 5.0615 3.5706 5.2341 3.0650 4.3159 5.2760 4.7834 6.1914 5.0854 5.1588 5.2053 6.7035 5.9618 3.4600 4.0295 4.0827 3.3221 2.2193 4.7903 3.1131 4.8990 2.2648 5.5056 3.2790 4.3466 1.1843 2.1024 1.6540 1.4481 1.2602 2.9181 2.6553 3.5343 3.2145 2.0342 3.3648 2.9288 3.2881 2.2733 1.5603 1.4073 5.6478 3.8513 2.7930 3.6272 2.8233 2.8557 1.1369 2.3251 1.2763 2.1124 3.4432 2.2345 2.0724 1.9351 2.5341 2.5657 2.7293 1.8087 2.1828 2.1666 2.7603 3.0517 1.5068 2.0392 1.8841 2.2452 2.5256 2.3416 1.7652 2.0390 1.8043 1.3938 1.7874 1.5066 1.8185 1.4823 1.2840 1.3691 1.2953 1.2186 1.3457 1.2234 1.3643 1.3507 1.4065 1.5232 1.3868 1.3405 1.2910 1.3729 1.3602 2.2932 1.6152 3.2669 1.2963 1.8346 1.7495 1.0921 1.0906 1.1005 1.0944 1.1175 1.9971 1.0892 3.8825 2.4829 5.4923 1.7592 1.2739 3.3119 1.3075 1.2726 1.1487 1.0609 1.0701 1.0805 1.0840 1.0957 1.0655 1.0607 1.0634 1.0684 1.0870 1.0604 1.1017 1.1013 1.0979 1.1056 1.1038 1.0719 1.0618 1.0741 1.0766 1.0454 1.0914 1.0851 1.1038 0.0014 0.0027 0.0045 0.0033 0.0088 0.0154 0.0181 0.0393 0.0345 0.0484 0.0526 0.0776 0.0830 0.0607 0.0877 0.1220 0.1026 0.0738 0.1690 0.1288 0.2330 0.1127 0.3139 0.2164 0.3122 0.0985 0.2272 0.1892 0.1678 0.1626 0.3912 0.4077 0.5707 0.5615 0.3647 0.6175 0.5765 0.6751 0.5138 0.3768 0.3640 1.5068 1.1809 0.8683 1.2183 0.9780 1.0500 0.4363 0.9236 0.5384 0.9009 1.5231 0.9957 0.9443 0.9202 1.2736 1.2955 1.4615 1.0167 1.2362 1.2664 1.6425 1.9351 0.9765 1.3443 1.2524 1.5032 1.7900 1.6825 1.3064 1.5296 1.3792 1.0745 1.4213 1.2046 1.4738 1.2215 1.1180 1.2075 1.1646 1.1020 1.2771 1.1659 1.3148 1.3353 1.4006 1.5273 1.4087 1.3879 1.3481 1.4426 1.4449 2.5029 1.7861 3.6520 1.5735 2.2552 2.1726 1.3780 1.3824 1.4000 1.3936 1.4390 2.5901 1.4450 5.4336 3.7234 8.3398 2.6879 1.9752 5.2437 2.1195 2.1096 3.2360 5.2355 5.3646 5.4605 5.4929 5.6328 5.6404 5.6244 5.6529 5.6842 5.8564 5.7174 6.0366 6.1098 6.1239 6.1933 6.2679 6.5389 6.8577 7.4456 7.5980 7.7810 8.3389 8.4060 8.8930 0.7174 1.1290 3.9028 0.2673 0.5086 2.3554 4.6451 10.3601 3.2444 6.8456 3.9403 1.9190 5.4814 9.2845 21.7639 13.3398 8.5778 2.9688 3.3870 8.8661 25.3231 4.1131 28.6067 15.4590 16.7385 27.2384 6.7171 150.0382 249.8393 3.5890 4.6288 3.7499 18.3107 36.8360 24.4624 5.5992 76.4323 18.7247 49.4584 83.6644 62.6680 1.3815 52.5292 16.8660 73.9551 28.4797 41.3540 189.6836 8.4107 113.8300 58.0476 2.9337 14.7467 8.3820 5.9577 4.3946 9.2790 5.6120 67.8163 22.9712 16.9423 41.2659 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