Gaussian 09 GINC-KIMIK2034 CBGUSER 000213177 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.1708999999998 0 1 AuxInfo=1/0/N:14,20,21,22,12,13,17,9,10,11,19,15,18,16,8,7,6,2,5,3,4,1/E:(3,4)/CRV:12.3,13.3,14.3,18.1,19.1,21.1/rA:50OO1OO1O1NNCCCCCCCC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s1s8;s8;s9;s13;s2s6;s3s4s6;s15;s1s5s7;s7;s17;s19;s19;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s17;s17;s7;s19;s20;s20;s20;s3;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10446.inp" -scrdir="/scratch/" chk=000213177.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213177 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 11 18 15 16 44 16 18 10 15 16 18 19 39 9 10 11 12 13 23 24 25 26 27 28 29 30 31 14 32 33 34 35 36 17 20 37 38 21 22 40 41 42 43 45 46 47 48 49 50 1.4585 1.3931 1.21 1.3863 1.0005 1.2125 1.216 1.5009 1.4531 1.402 1.3804 1.4944 1.0157 1.5436 1.5598 1.5511 1.5341 1.5341 1.107 1.1107 1.1175 1.1159 1.1063 1.104 1.0959 1.0952 1.0991 1.5276 1.1136 1.1062 1.0963 1.0949 1.096 1.504 1.5223 1.115 1.1158 1.5313 1.5311 1.1267 1.0992 1.0984 1.096 1.0977 1.0955 1.0962 1.0956 1.096 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 11 16 10 10 15 18 18 19 9 9 9 10 10 11 8 8 8 13 13 23 6 6 6 8 8 25 1 1 1 8 8 27 8 8 8 29 29 30 9 9 9 14 14 32 13 13 13 34 34 35 2 2 6 3 3 4 15 15 15 20 20 37 1 1 5 7 7 7 21 21 22 17 17 17 41 41 42 19 19 19 45 45 46 19 19 19 48 48 49 1 3 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 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 18 44 15 16 16 19 39 39 10 11 12 11 12 12 13 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 29 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 6 17 17 4 6 6 20 37 38 37 38 38 5 7 7 21 22 40 22 40 40 41 42 43 42 43 43 45 46 47 46 47 47 48 49 50 49 50 50 116.503 110.3703 117.2943 114.9971 127.6992 121.0327 120.2537 118.6963 110.1252 111.407 111.2087 105.715 110.7735 107.4508 114.5033 109.1273 109.1421 108.9993 109.3847 105.2788 114.091 109.1114 107.6179 109.0641 109.7272 106.987 108.5111 110.2879 102.6 112.3836 112.7703 109.8374 111.2642 112.0336 111.9119 106.7883 106.5427 107.9958 111.3396 109.886 110.4147 109.2284 109.6612 106.1719 111.4222 111.8829 110.9212 107.5533 107.2237 107.6171 116.4861 125.7534 117.7589 119.8217 112.565 127.6049 111.1394 110.2804 109.8609 110.5006 110.4451 104.4151 123.5009 108.1844 128.2958 109.0541 109.0687 107.7755 111.7052 109.5725 109.578 111.5737 111.6726 111.162 106.5142 107.8513 107.8388 111.353 112.4969 110.8464 107.3017 107.3217 107.2664 112.5292 110.9237 111.3448 107.312 107.13 107.3406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 11 11 44 44 15 15 15 16 16 16 10 10 16 16 10 10 15 15 19 19 39 39 18 18 18 39 39 39 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 8 8 8 23 23 23 24 24 24 9 9 9 32 32 32 33 33 33 2 2 2 6 6 6 15 15 15 37 37 37 38 38 38 7 7 7 22 22 22 40 40 40 7 7 7 21 21 21 40 40 40 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 11 11 11 18 18 16 16 10 10 10 10 10 10 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 8 27 28 5 7 4 6 8 25 26 8 25 26 2 17 2 17 3 4 3 4 1 5 1 5 21 22 40 21 22 40 13 23 24 13 23 24 13 23 24 6 25 26 6 25 26 6 25 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 14 32 33 14 32 33 14 32 33 34 35 36 34 35 36 34 35 36 20 37 38 20 37 38 41 42 43 41 42 43 41 42 43 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 -108.579 14.9194 131.8787 -9.1401 172.3256 0.1717 179.1967 89.1235 -148.6279 -32.8776 -91.9085 30.3401 146.0903 6.4807 -173.9493 -172.3371 7.2328 176.322 -4.7458 -4.8372 174.0951 178.8517 0.409 -2.6818 178.8754 -119.9225 117.8438 -1.0467 61.5876 -60.646 -179.5366 172.9282 -64.6083 49.95 55.9596 178.4231 -67.0185 -63.8843 58.5792 173.1375 61.5175 -60.757 -177.6484 -178.0232 59.7023 -57.1892 -61.9241 175.8014 58.91 67.3689 -54.8625 -179.675 -52.2499 -174.4812 60.7062 -170.588 67.1807 -57.6318 -47.4542 72.0085 -166.5229 75.3611 -165.1762 -43.7076 -169.6206 -50.158 71.3107 173.3147 -65.5332 51.2527 50.7818 171.9339 -71.2802 -63.8381 57.314 174.0999 58.5381 -61.9073 177.9126 -62.9976 176.5571 56.3769 -178.9648 60.5898 -59.5903 -4.0812 -126.9816 118.4574 176.3931 53.4928 -61.0683 57.6764 -61.4046 178.1101 -179.55 61.3689 -59.1163 -64.5239 176.395 55.9098 58.0765 -62.4234 177.4792 178.7068 58.2069 -61.8905 -59.6719 179.8282 59.7308 62.6351 -177.1329 -57.6605 -57.9866 62.2453 -178.2822 -179.6048 -59.3728 60.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 300 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 50 50 50 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= 88956 LenC2= 15266 LenP2D= 46762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.81D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00275 0.00306 0.00336 0.00352 0.00354 0.00418 0.00449 0.00470 0.00499 0.00643 0.00756 0.00778 0.00985 0.01031 0.01070 0.01404 0.01659 0.01846 0.01871 0.01942 0.02198 0.03382 0.03678 0.03852 0.04130 0.04429 0.04571 0.04658 0.04696 0.04854 0.04946 0.05146 0.05367 0.05415 0.05487 0.05508 0.05523 0.05525 0.05553 0.05565 0.05581 0.05597 0.05601 0.05689 0.05951 0.06204 0.06714 0.07530 0.08155 0.08933 0.09410 0.09639 0.11589 0.11998 0.12667 0.12770 0.13069 0.13972 0.15166 0.15489 0.15880 0.15978 0.15988 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16012 0.16034 0.16142 0.16957 0.17134 0.17965 0.21186 0.21745 0.21867 0.21943 0.22336 0.22585 0.23578 0.24987 0.24993 0.25056 0.25084 0.25603 0.27119 0.27342 0.27980 0.28846 0.29031 0.29221 0.29314 0.29613 0.30055 0.30258 0.31079 0.31193 0.31880 0.31939 0.32023 0.32059 0.32297 0.32541 0.32697 0.32735 0.32838 0.33000 0.33208 0.33236 0.33618 0.33763 0.33857 0.33881 0.33916 0.33940 0.34098 0.34105 0.34124 0.34130 0.34141 0.34164 0.34183 0.34226 0.34251 0.34522 0.37097 0.39281 0.44968 0.45440 0.47279 0.47815 0.47951 0.48932 0.76220 0.80868 0.97958 0.99180 RFO step: Lambda=-3.94136899D-07. 1 2 3 0.00187693 0.00000573 0.00000000 0.00000128 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 2.80468 2.67547 2.38019 2.65370 1.87761 2.37270 2.38134 2.83496 2.74075 2.65294 2.59418 2.79319 1.93096 2.94728 2.96019 2.93408 2.93277 2.92512 2.09734 2.09288 2.08001 2.08345 2.08558 2.08883 2.08884 2.08784 2.08559 2.91991 2.09047 2.09294 2.09067 2.09232 2.08907 2.88424 2.90835 2.08780 2.08905 2.92129 2.92138 2.08718 2.08408 2.08510 2.08784 2.08591 2.09220 2.08823 2.09191 2.08834 2.08600 2.03743 1.86337 2.03195 2.00791 2.23239 2.14630 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-0.00032 -0.00026 -0.00032 -0.00019 -0.00013 -0.00029 -0.00016 -0.00010 0.00164 0.00156 0.00151 -0.00287 -0.00296 -0.00301 -0.00030 -0.00030 -0.00028 -0.00008 -0.00008 -0.00006 0.00007 0.00007 0.00009 0.00009 -0.00001 0.00008 -0.00006 -0.00016 -0.00007 -0.00002 -0.00012 -0.00004 -0.00008 -0.00010 -0.00016 0.00023 0.00022 0.00016 0.00014 0.00013 0.00007 2.80477 2.67545 2.38014 2.65360 1.87765 2.37258 2.38132 2.83519 2.74074 2.65292 2.59419 2.79321 1.93096 2.94734 2.96040 2.93390 2.93280 2.92513 2.09736 2.09278 2.08008 2.08344 2.08553 2.08889 2.08882 2.08781 2.08551 2.91994 2.09054 2.09285 2.09061 2.09226 2.08906 2.88413 2.90834 2.08777 2.08912 2.92120 2.92132 2.08739 2.08401 2.08506 2.08781 2.08585 2.09219 2.08816 2.09188 2.08829 2.08591 2.03752 1.86352 2.03208 2.00813 2.23217 2.14629 2.05009 2.08674 1.93087 1.94459 1.93912 1.84370 1.94143 1.86097 2.03339 1.88465 1.89822 1.88448 1.90540 1.84898 2.00977 1.87649 1.85791 1.90099 1.90574 1.91106 1.93888 1.89478 1.84336 1.94528 1.92703 1.91147 1.93184 1.93725 1.94492 1.87543 1.87586 1.89600 1.94432 1.92148 1.92281 1.89909 1.90335 1.87113 1.93386 1.94224 1.94268 1.87865 1.88050 1.88323 2.05718 2.11613 2.10975 2.10904 1.99287 2.18127 1.94846 1.90486 1.90500 1.94307 1.93353 1.82459 2.17315 1.89978 2.21025 1.92899 1.93033 1.83689 1.95366 1.90567 1.90438 1.94185 1.94339 1.91451 1.87088 1.89677 1.89497 1.93384 1.93804 1.92601 1.89136 1.89271 1.88028 1.93837 1.92657 1.93369 1.88132 1.88999 1.89229 -2.03002 0.11488 2.16349 -0.04733 3.09854 -0.01262 3.12832 1.62197 -2.53913 -0.49249 -1.66444 0.45764 2.50428 0.07202 -3.05203 -2.90314 0.25600 3.07164 -0.07064 -0.23446 2.90645 3.13346 -0.00374 -0.02061 3.12537 -2.07515 2.03457 -0.01986 1.07917 -1.09430 3.13446 3.11716 -1.04324 0.95567 1.07171 -3.08869 -1.08978 -1.00067 1.12211 3.12103 1.07603 -1.03274 -3.11890 -3.10055 1.07387 -1.01229 -1.08800 3.08642 1.00026 1.09509 -1.02043 3.13418 -1.00254 -3.11806 1.03655 -3.06956 1.09810 -1.03047 -0.92415 1.15682 -3.01066 1.23520 -2.96702 -0.85131 -3.04615 -0.96518 1.15052 -3.13707 -1.02864 1.03139 1.02324 3.13168 -1.09148 -0.97928 1.12916 -3.09400 1.05737 -1.03224 -3.13358 -1.06413 3.12945 1.02811 -3.09977 1.09380 -1.00754 -0.07560 -2.23103 2.06782 3.04785 0.89242 -1.09192 1.03504 -1.05086 3.13431 -3.11451 1.08277 -1.01524 -1.09201 3.10527 1.00726 0.99684 -1.10600 3.09342 -3.12626 1.05408 -1.02968 -1.01575 -3.11859 1.08083 1.10006 -3.09750 -1.00117 -1.05927 1.02635 3.12268 3.11265 -1.08491 1.01142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000024 0.007295 0.001878 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.066392e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 11 18 15 16 44 16 18 10 15 16 18 19 39 9 10 11 12 13 23 24 25 26 27 28 29 30 31 14 32 33 34 35 36 17 20 37 38 21 22 40 41 42 43 45 46 47 48 49 50 1.4842 1.4158 1.2595 1.4043 0.9936 1.2556 1.2602 1.5002 1.4503 1.4039 1.3728 1.4781 1.0218 1.5596 1.5665 1.5526 1.552 1.5479 1.1099 1.1075 1.1007 1.1025 1.1036 1.1054 1.1054 1.1048 1.1036 1.5452 1.1062 1.1075 1.1063 1.1072 1.1055 1.5263 1.539 1.1048 1.1055 1.5459 1.5459 1.1045 1.1028 1.1034 1.1048 1.1038 1.1071 1.105 1.107 1.1051 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 11 16 10 10 15 18 18 19 9 9 9 10 10 11 8 8 8 13 13 23 6 6 6 8 8 25 1 1 1 8 8 27 8 8 8 29 29 30 9 9 9 14 14 32 13 13 13 34 34 35 2 2 6 3 3 4 15 15 15 20 20 37 1 1 5 7 7 7 21 21 22 17 17 17 41 41 42 19 19 19 45 45 46 19 19 19 48 48 49 1 3 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 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 18 44 15 16 16 19 39 39 10 11 12 11 12 12 13 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 29 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 6 17 17 4 6 6 20 37 38 37 38 38 5 7 7 21 22 40 22 40 40 41 42 43 42 43 43 45 46 47 46 47 47 48 49 50 49 50 50 116.7364 106.7632 116.4221 115.0446 127.9066 122.9741 117.4679 119.5547 110.6404 111.4449 111.0927 105.6053 111.2397 106.6247 116.5044 107.9757 108.7832 107.953 109.1851 105.9274 115.1359 107.5174 106.4586 108.9295 109.1906 109.4902 111.1187 108.5731 105.5934 111.4588 110.3949 109.5155 110.6919 110.9925 111.437 107.4509 107.4727 108.6387 111.403 110.1018 110.16 108.8018 109.0549 107.2124 110.7933 111.2932 111.3031 107.6437 107.743 107.9002 117.8706 121.2425 120.8825 120.8505 114.182 124.9674 111.6377 109.1297 109.1681 111.332 110.7789 104.5353 124.5162 108.8411 126.6415 110.5376 110.5977 105.2359 111.9377 109.1817 109.1135 111.2668 111.348 109.6922 107.1899 108.6728 108.5754 110.8017 111.0355 110.3587 108.3654 108.441 107.7362 111.0557 110.3886 110.7976 107.7923 108.2849 108.4181 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 18 11 11 44 44 15 15 15 16 16 16 10 10 16 16 10 10 15 15 19 19 39 39 18 18 18 39 39 39 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 8 8 8 23 23 23 24 24 24 9 9 9 32 32 32 33 33 33 2 2 2 6 6 6 15 15 15 37 37 37 38 38 38 7 7 7 22 22 22 40 40 40 7 7 7 21 21 21 40 40 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 11 11 11 18 18 16 16 10 10 10 10 10 10 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 8 27 28 5 7 4 6 8 25 26 8 25 26 2 17 2 17 3 4 3 4 1 5 1 5 21 22 40 21 22 40 13 23 24 13 23 24 13 23 24 6 25 26 6 25 26 6 25 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 14 32 33 14 32 33 14 32 33 34 35 36 34 35 36 34 35 36 20 37 38 20 37 38 41 42 43 41 42 43 41 42 43 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 -116.1044 6.8179 124.183 -2.9437 177.4333 -0.7441 179.1584 92.8983 -145.5103 -28.2478 -95.448 26.1434 143.4058 4.1823 -175.0628 -166.2232 14.5317 176.0181 -4.084 -13.4648 166.433 179.3732 -0.2396 -1.296 179.0912 -118.7606 116.6983 -1.006 61.922 -62.6192 179.6765 178.5668 -59.8384 54.6857 61.3859 -177.0193 -62.4952 -57.3627 64.2321 178.7562 61.6423 -59.1816 -178.7091 -177.6375 61.5385 -57.989 -62.3439 176.8321 57.3047 62.7004 -58.5449 179.5108 -57.4933 -178.7386 59.317 -175.9139 62.8408 -59.1035 -52.9563 66.2718 -172.5016 70.7729 -169.999 -48.7724 -174.5658 -55.3376 65.8889 -179.7533 -58.9513 59.0857 58.6399 179.442 -62.521 -56.0789 64.7231 -177.2399 60.6091 -59.1244 -179.5257 -60.9517 179.3148 58.9136 -177.5872 62.6793 -57.7219 -4.4259 -127.9178 118.3907 174.7935 51.3017 -62.3899 59.3207 -60.1925 179.599 -178.4439 62.0429 -58.1656 -62.5718 177.915 57.7065 57.1092 -63.3691 177.2352 -179.1183 60.4034 -58.9924 -58.1968 -178.6751 61.9292 63.0335 -177.4682 -57.354 -60.7052 58.7931 178.9073 178.3337 -62.1679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 288.1708999999998 AuxInfo=1/0/N:14,20,21,22,12,13,17,9,10,11,19,15,18,16,8,7,6,2,5,3,4,1/E:(3,4)/CRV:12.3,13.3,14.3,18.1,19.1,21.1/rA:50OO1OO1O1NNCCCCCCCC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s1s8;s8;s9;s13;s2s6;s3s4s6;s15;s1s5s7;s7;s17;s19;s19;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s17;s17;s7;s19;s20;s20;s20;s3;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.186452 0.000000 6.023017 4.025432 0.000000 4.309091 4.608934 2.250249 0.000000 2.299838 7.046123 7.458543 5.633051 0.000000 4.175682 2.268005 2.319224 2.347388 5.921906 0.000000 2.246453 7.180421 7.070025 4.935875 2.337626 5.738195 0.000000 2.443281 3.436287 4.505584 3.565906 3.735865 2.568386 4.385018 0.000000 3.015316 4.532884 4.277948 3.123458 3.561392 3.064766 4.293128 1.543594 0.000000 2.749821 2.696077 3.682406 2.806306 4.666491 1.500884 4.543025 1.559750 2.544071 0.000000 1.458549 4.441258 5.901067 4.617449 2.736855 3.862212 3.597379 1.551051 2.556591 2.479738 0.000000 3.764274 3.018128 4.962016 4.660921 4.817736 3.076366 5.823744 1.534053 2.539545 2.546258 2.487203 0.000000 3.665243 5.722954 5.629829 4.530934 3.237791 4.535326 4.691156 2.588512 1.534098 3.940883 3.052455 3.116993 0.000000 4.868542 6.837500 5.907812 4.859088 4.112521 5.385908 5.383425 3.926992 2.528370 5.070056 4.503511 4.449201 1.527617 0.000000 5.248786 1.210041 2.827353 3.691202 7.031098 1.453052 7.030914 3.391204 4.123563 2.522722 4.662629 3.247149 5.436261 6.344615 0.000000 4.650416 3.592701 1.386261 1.212493 6.163876 1.401969 5.728452 3.348933 3.217155 2.448779 4.632966 4.110404 4.690306 5.177294 2.562880 0.000000 6.625366 2.419265 2.529398 4.232925 8.291546 2.531595 8.268067 4.668942 5.087329 3.893122 6.057540 4.405824 6.337911 6.996721 1.503976 3.022892 0.000000 1.393108 6.471353 6.814257 4.880269 1.215955 5.244224 1.380408 3.391836 3.409744 3.941498 2.425196 4.704947 3.620737 4.559887 6.426626 5.461697 7.720739 0.000000 3.669505 8.623140 8.168903 5.960976 2.922616 7.067227 1.494365 5.689950 5.338478 5.957081 4.911718 7.102602 5.462131 5.847274 8.408775 6.889584 9.579044 2.503108 0.000000 7.705975 2.795766 4.014089 5.738679 9.392819 3.842492 9.519944 5.670780 6.267963 5.010292 6.969440 5.060173 7.389877 8.125222 2.496112 4.526635 1.522268 8.876919 10.880461 0.000000 4.535203 9.536864 9.345466 7.136213 3.999623 8.136083 2.464194 6.815032 6.685636 6.945372 5.847130 8.203525 6.855081 7.340838 9.428679 8.041757 10.664015 3.538964 1.531337 11.922701 0.000000 4.541302 9.012781 7.844800 5.610248 3.977164 7.173984 2.464245 6.200788 5.565402 6.321324 5.768929 7.673963 5.795631 5.850401 8.598603 6.696773 9.597263 3.523607 1.531126 11.001736 2.534483 0.000000 4.001450 4.328249 3.483816 2.816806 4.645033 2.743758 5.226248 2.174359 1.106967 2.809483 3.508757 2.763608 2.164383 2.690939 3.692401 2.691138 4.380240 4.463756 6.238185 5.599819 7.615340 6.270047 0.000000 2.731807 5.076854 4.274024 2.596592 3.294104 3.274908 3.508697 2.177296 1.110666 2.691395 2.850142 3.491583 2.172119 2.802244 4.571961 3.097518 5.526616 2.919556 4.493265 6.840667 5.869469 4.560881 1.762648 0.000000 2.333871 3.678718 3.902475 2.426884 4.333620 2.144681 3.713494 2.195492 2.784196 1.117477 2.692954 3.505664 4.180666 5.179183 3.395131 2.541893 4.647279 3.406281 5.112071 5.880387 6.056473 5.394656 3.191732 2.465516 0.000000 3.039989 2.304990 4.403671 3.769188 5.151330 2.124118 5.000556 2.203001 3.512148 1.115949 2.680718 2.785257 4.772523 6.029082 2.601269 3.301388 4.087113 4.393227 6.479201 4.954212 7.285573 7.005975 3.827941 3.722842 1.795204 0.000000 2.114305 5.283655 6.664070 5.373203 2.272919 4.750418 3.845032 2.221838 2.801691 3.477564 1.106309 2.818408 2.691623 4.146116 5.509268 5.443247 6.836973 2.490242 4.938529 7.701862 5.912864 5.888550 3.815741 3.204388 3.698303 3.739113 0.000000 2.012150 4.227543 6.381018 5.271999 3.530648 4.158457 4.196356 2.224888 3.533810 2.749330 1.104015 2.743829 4.076664 5.562377 4.714533 5.145620 6.186488 3.145754 5.562538 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0.993586 2.338171 8.126388 3.180593 7.641201 5.212840 4.787919 4.388684 6.535445 5.864439 6.056164 6.150896 3.863814 1.940116 3.625451 7.415389 8.737687 5.105066 9.902695 8.415162 3.953094 4.666139 4.348200 5.163764 7.289426 7.047145 5.310105 6.744882 6.349552 6.911289 6.425568 6.116565 5.535454 7.197777 3.263705 3.174254 7.201703 9.176639 5.669811 5.726574 5.343050 0.000000 4.450214 9.597164 10.142134 7.964113 3.872635 8.580630 2.731937 6.910399 7.059316 7.214297 5.640848 8.115124 7.220287 7.800104 9.703232 8.765066 11.126526 3.502568 2.195484 12.197890 1.103818 3.522433 8.077449 6.404691 6.526150 7.368195 5.612731 5.890586 9.037909 8.101015 8.357142 6.366724 8.063820 7.187203 8.732345 8.171212 11.323925 11.332937 3.135296 2.512369 12.182290 12.188335 13.191188 10.300148 0.000000 4.798963 9.727666 9.692724 7.424187 4.754234 8.437244 2.786050 7.225843 7.236894 7.231299 6.213709 8.616420 7.643817 8.048706 9.661755 8.378714 10.990572 4.035826 2.200955 12.181329 1.107144 2.831093 8.123841 6.380937 6.343212 7.481656 6.425487 6.542165 9.421727 8.789166 8.902963 6.976359 8.608070 7.273621 8.851092 8.567439 11.192838 11.026278 2.727385 3.103205 12.159824 12.327655 13.111193 9.709474 1.792842 0.000000 5.590572 10.820697 10.761127 8.484865 4.729028 9.505606 3.442501 7.946554 7.774832 8.264076 6.859854 9.249052 7.833229 8.078879 10.756931 9.450793 12.093129 4.461399 2.190768 13.288139 1.105043 2.808637 8.724679 6.977276 7.471033 8.595974 6.787311 7.303384 10.074726 9.219711 9.642389 7.030743 8.780080 7.289650 8.992352 8.380066 12.183974 12.228192 3.861865 2.530467 13.356719 13.330124 14.223436 10.763448 1.791989 1.786699 0.000000 4.796787 9.407815 8.321999 6.017665 4.726571 7.613513 2.784742 6.698782 6.188201 6.719705 6.178194 8.203376 6.597027 6.559457 9.011178 7.165670 10.130139 4.020268 2.201135 11.505305 2.833746 1.106989 6.869440 5.147599 5.754654 7.328316 6.416484 6.860930 8.765364 8.432692 8.756011 6.194058 7.684777 5.588394 7.198681 7.144237 10.117906 10.088535 2.731370 3.102589 11.682735 11.721980 12.305670 8.124613 3.847178 2.652716 3.179884 0.000000 5.592428 10.543951 9.573415 7.313993 4.706016 8.801071 3.443561 7.484620 6.834120 7.833081 6.832785 8.878145 6.841820 6.633066 10.192246 8.419218 11.336428 4.451243 2.191237 12.687829 2.807561 1.105103 7.599040 5.898123 6.991468 8.469288 6.783764 7.589068 9.481025 8.892530 9.514423 6.276295 7.900773 5.650827 7.411036 6.954520 11.228521 11.410264 3.865950 2.531529 12.936521 12.787764 13.503467 9.390902 3.817017 3.173920 2.600896 1.787260 0.000000 4.454336 9.066720 7.896810 5.692932 3.821040 7.211284 2.734952 5.981625 5.171817 6.357556 5.584384 7.385624 5.259947 5.008609 8.621081 6.776056 9.699094 3.479251 2.195506 11.074537 3.522404 1.103862 5.864098 4.205872 5.565557 7.119382 5.602854 6.468056 7.885002 7.459164 8.106357 4.861588 6.352174 4.002099 5.715428 5.477699 9.523787 9.799519 3.147130 2.509729 11.397687 11.171069 11.854735 7.726619 4.366793 3.846020 3.816716 1.791843 1.791816 0.000000 0.4573402 0.1241040 0.1219245 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 262 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 88956 LenC2= 15044 LenP2D= 45837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.85D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 259 259 261 261 261 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1072.01717093456 -1071.85773148793 0.159439446631 -1072.45354541614 -0.595813928216 -1072.54754850292 -0.094003086774 -1072.68169788395 -0.134149381036 -1072.69381140588 -0.012113521932 -1072.69502015252 -0.001208746634 -1072.69521652479 -0.000196372273 -1072.69523092123 -0.000014396443 -1072.69515203138 0.000078889852 -1072.69515190867 0.000000122714 -1072.69515251572 -0.000000607053 -1072.69515268786 -0.000000172142 -1072.69515271211 -0.000000024245 -1072.69515271375 -0.000000001646 -1072.69515271387 -0.000000000113 -1072.69515271393 -0.000000000063 -1072.69515271 17 1.068453308438e+03 -6.525324101421e+03 2.374878043868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.52757576e-01 -1.81381430e-01 -1.32596305e+00 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000462965 -0.010190755 -0.004986588 0.009803159 -0.030219616 0.063143073 0.016241802 0.008085230 -0.017986552 -0.060943521 0.001685158 -0.022711273 -0.025065103 0.050805297 0.027766883 -0.011299897 0.004145489 -0.002214605 -0.014298786 0.018180627 0.005659501 0.001581518 -0.007886942 0.002702183 -0.006152586 -0.000855819 -0.003211855 -0.002337370 -0.012552010 -0.002427594 0.005866637 -0.003356954 0.003320169 0.004628764 -0.001039650 0.005775736 -0.005284508 -0.000256337 0.005991069 -0.002882978 0.003652678 0.001476028 -0.016832438 0.024035036 -0.060329877 0.043626525 -0.006467895 0.021435493 0.014534302 0.004076358 -0.007027077 0.008561585 -0.050944155 -0.034162330 0.007293855 0.000100030 0.005894729 0.005136901 -0.003410418 0.006974693 -0.006714450 0.000091049 0.005201832 0.000007511 0.007938973 -0.003481171 0.001814342 0.000525383 0.000805911 0.000605801 0.001251512 0.001478052 0.009651978 0.005155486 0.003281851 0.001143950 0.006921849 -0.004310519 0.001379428 -0.001785864 -0.001297118 0.006550586 0.003486361 0.003118146 0.004482503 0.003371226 -0.003519359 -0.003611392 0.004203396 0.003982118 -0.000556778 -0.002382234 0.001534135 0.005042210 0.002364524 -0.002982744 0.001780071 0.001314578 -0.000026390 -0.003472785 -0.002540413 -0.005117716 0.007198230 0.002128159 -0.002642888 -0.002907605 0.005480691 0.002489650 -0.000606837 -0.007553111 0.002385570 -0.001229110 0.003636626 0.007056374 0.003845093 -0.002623310 0.000144467 0.007023014 -0.011626607 -0.005497965 -0.000046253 -0.003177061 0.000691215 -0.000350753 0.002331515 0.003306596 0.003642429 0.001894656 -0.004032761 -0.003554123 -0.003187137 0.008302258 0.000691570 -0.000115602 0.004690778 0.003552720 -0.004688030 -0.005186369 -0.005375333 0.002509542 -0.002636777 0.001304638 -0.007354650 -0.002160909 -0.006137545 0.001794216 -0.001761779 0.003131998 0.003048928 0.001103706 0.063143073 0.013633191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1072.71511724495 -1072.71531947485 -0.000202229905 -1072.71531818619 0.000001288663 -1072.71528217768 0.000036008512 -1072.71527866668 0.000003510999 -1072.71528303899 -0.000004372312 -1072.71528302863 0.000000010366 -1072.71528305514 -0.000000026514 -1072.71528305766 -0.000000002522 -1072.71528305798 -0.000000000319 -1072.71528305802 -0.000000000042 -1072.71528306 11 1.067539898111e+03 -6.444732275185e+03 2.335079993300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.825283 -18.790230 -18.769883 -18.759913 -18.738546 -14.066815 -14.023180 -10.071993 -10.037933 -10.024046 -9.944748 -9.943522 -9.928193 -9.918314 -9.912544 -9.891000 -9.890354 -9.886017 -9.880845 -9.879248 -9.876696 -9.871555 -1.038397 -0.995860 -0.973639 -0.949721 -0.917026 -0.870250 -0.849939 -0.749572 -0.711934 -0.709117 -0.684331 -0.645490 -0.625693 -0.623738 -0.622924 -0.602362 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0.24657 0.50558 0.24791 0.49059 0.19433 0.51193 0.23987 0.50891 0.25877 0.50934 0.26489 0.51043 0.27926 0.47004 0.12997 0.50973 0.25454 0.50969 0.29054 0.50949 0.27483 0.50963 0.28967 0.50948 0.27602 0.50965 0.25469 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 49 50 O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.323117 -0.240099 -0.442355 -0.261207 -0.300454 -0.197489 -0.371510 0.406384 -0.395652 -0.485560 -0.395139 -0.774553 -0.415077 -0.700349 0.275559 0.205459 -0.427545 0.305744 -0.059923 -0.679599 -0.665954 -0.663671 0.185350 0.220622 0.281623 0.254565 0.256087 0.219914 0.213522 0.222987 0.240287 0.249244 0.203600 0.213160 0.201287 0.216586 0.247057 0.246517 0.315079 0.248195 0.232325 0.225774 0.210306 0.399991 0.235725 0.199766 0.215678 0.200698 0.214495 0.235668 0.00000 3.11594501e-01 -1.30249277e-01 -1.32756512e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7920 -0.3311 -3.3743 3.4818 -119.3942 -136.1478 -133.2022 11.2600 -1.2855 1.2119 10.1872 -6.5664 -3.6208 11.2600 -1.2855 1.2119 -18.6974 -26.1977 -27.3397 -0.7331 -17.7351 -92.0793 28.3136 -2.6635 -9.9587 10.3559 -8816.4617 -1664.8282 -1481.4808 257.5032 -97.4601 160.2467 -17.9372 -271.2231 -68.6680 -1886.5290 -1828.9448 -536.5051 6.8813 -58.4677 109.3351 0 -1072.7152831 8.803E-9 3.072E-5 7.573923,-4.8819415,-2.6919815,8.3715632,-0.9557075,0.9010362 C01 [X(C15H28N2O5)] 0.3115945 -0.1302493 -1.3275651 @ 0.000012289 0.000097808 -0.000081478 -0.000065799 0.000085840 -0.000074453 -0.000063688 -0.000025848 -0.000007943 0.000094808 0.000048520 -0.000003271 0.000010613 0.000027792 -0.000017548 -0.000007678 -0.000032903 -0.000031212 -0.000045030 -0.000004437 -0.000003130 -0.000055717 -0.000053284 0.000011925 0.000002793 0.000031078 -0.000037486 0.000024055 0.000024900 0.000036202 0.000011698 0.000025554 0.000077102 0.000031703 -0.000005412 0.000050507 0.000027469 0.000012134 0.000012165 -0.000009047 0.000009955 -0.000007387 0.000065384 -0.000137059 -0.000027093 0.000010555 -0.000033616 0.000008648 -0.000001430 0.000014155 0.000028451 -0.000000464 -0.000120535 0.000039933 0.000004037 0.000012106 -0.000033176 0.000017070 0.000007007 0.000018995 0.000013084 -0.000019180 0.000016484 0.000009046 0.000022537 -0.000019210 -0.000005299 -0.000024137 0.000000092 -0.000006611 -0.000005431 0.000034493 -0.000017934 0.000005131 -0.000013542 0.000026295 0.000000384 0.000017872 0.000004031 0.000004854 -0.000032249 -0.000006701 -0.000002044 0.000018736 -0.000019086 -0.000008794 -0.000003763 0.000000167 -0.000010961 -0.000003390 -0.000017487 0.000018150 -0.000013677 -0.000000336 -0.000020410 0.000024724 -0.000018734 -0.000002076 -0.000015216 0.000020301 0.000014746 -0.000001823 -0.000011969 -0.000016384 0.000019170 -0.000001200 -0.000008739 -0.000004830 0.000016321 0.000011601 0.000001812 -0.000019228 -0.000004644 -0.000000384 0.000010510 -0.000012171 0.000018667 -0.000015668 0.000033300 0.000030144 -0.000013424 0.000019445 -0.000015544 0.000004757 -0.000005108 -0.000019473 -0.000007892 -0.000000469 0.000003553 -0.000008767 0.000025138 -0.000009027 0.000002601 0.000009768 -0.000022227 -0.000012036 0.000007614 0.000006660 0.000021707 -0.000000434 -0.000004845 -0.000009020 0.000012748 0.000005496 0.000014147 -0.000009489 0.000010342 -0.000015198 -0.000018702 0.000011206 288.1708999999998 AuxInfo=1/0/N:14,20,21,22,12,13,17,9,10,11,19,15,18,16,8,7,6,2,5,3,4,1/E:(3,4)/CRV:12.3,13.3,14.3,18.1,19.1,21.1/rA:50OO1OO1O1NNCCCCCCCC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s1s8;s8;s9;s13;s2s6;s3s4s6;s15;s1s5s7;s7;s17;s19;s19;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s17;s17;s7;s19;s20;s20;s20;s3;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000213177 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C15H28N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1708999999998 0 1 AuxInfo=1/0/N:14,20,21,22,12,13,17,9,10,11,19,15,18,16,8,7,6,2,5,3,4,1/E:(3,4)/CRV:12.3,13.3,14.3,18.1,19.1,21.1/rA:50OO1OO1O1NNCCCCCCCC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s1s8;s8;s9;s13;s2s6;s3s4s6;s15;s1s5s7;s7;s17;s19;s19;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s17;s17;s7;s19;s20;s20;s20;s3;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24028.inp" -scrdir="/scratch/" chk=000213177-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 000213177 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000264 0.000072 0.070475 0.024462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.568968e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1969.3970833789 276 640 276 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 50 50 50 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 0 0 288.1708999999998 AuxInfo=1/0/N:14,20,21,22,12,13,17,9,10,11,19,15,18,16,8,7,6,2,5,3,4,1/E:(3,4)/CRV:12.3,13.3,14.3,18.1,19.1,21.1/rA:50OO1OO1O1NNCCCCCCCC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s1s8;s8;s9;s13;s2s6;s3s4s6;s15;s1s5s7;s7;s17;s19;s19;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s17;s17;s7;s19;s20;s20;s20;s3;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.310368 0.000000 6.151008 4.134835 0.000000 4.346053 4.655243 2.314476 0.000000 2.369466 7.225360 7.824094 5.991937 0.000000 4.292040 2.323332 2.357541 2.359609 6.184304 0.000000 2.268118 7.448539 7.501392 5.318986 2.353160 6.091077 0.000000 2.504802 3.504889 4.581280 3.602315 3.895813 2.588596 4.560183 0.000000 3.040303 4.645628 4.383208 3.229747 3.791527 3.110202 4.494040 1.559636 0.000000 2.870894 2.717930 3.714326 2.779501 4.894224 1.500198 4.842840 1.566468 2.570738 0.000000 1.484173 4.465511 5.961893 4.618271 2.812904 3.874389 3.642886 1.552646 2.571741 2.484568 0.000000 3.826684 3.130300 5.083476 4.746764 4.881558 3.124674 5.952697 1.551956 2.565773 2.573677 2.489594 0.000000 3.760099 5.828403 5.706981 4.660143 3.517621 4.570278 4.890563 2.642576 1.547906 3.997784 3.167244 3.121227 0.000000 4.853908 7.016318 6.026476 4.985008 4.310839 5.452616 5.454727 3.989602 2.555215 5.119816 4.570217 4.541430 1.545150 0.000000 5.357661 1.259541 2.887418 3.707378 7.253720 1.450343 7.337558 3.433047 4.205460 2.508080 4.677305 3.339534 5.502853 6.482216 0.000000 4.761334 3.644447 1.404278 1.255580 6.519967 1.403874 6.145622 3.404139 3.321330 2.450422 4.670222 4.201026 4.787604 5.296930 2.564414 0.000000 6.788389 2.431070 2.684571 4.369818 8.601330 2.589481 8.676218 4.759978 5.245728 3.929996 6.118083 4.517871 6.458576 7.227480 1.526272 3.117772 0.000000 1.415798 6.657865 7.136587 5.164344 1.260151 5.496586 1.372783 3.534610 3.586476 4.164521 2.469400 4.789180 3.832635 4.660935 6.642092 5.774151 8.020048 0.000000 3.687317 8.902795 8.702047 6.462687 2.938246 7.464531 1.478093 5.883766 5.601698 6.271708 4.959242 7.234630 5.726277 6.009972 8.751640 7.395638 10.050725 2.505594 0.000000 7.836732 2.771382 4.197401 5.876183 9.632668 3.898451 9.866075 5.743217 6.420491 5.027417 6.997005 5.155743 7.505208 8.381890 2.535832 4.628233 1.539034 9.117116 11.277610 0.000000 4.579780 9.763298 9.847448 7.592659 4.027549 8.504266 2.485505 6.992426 6.937344 7.237258 5.893380 8.312487 7.132890 7.523739 9.727730 8.511017 11.084636 3.561699 1.545882 12.255570 0.000000 4.581043 9.459674 8.554480 6.279121 3.998603 7.720772 2.486447 6.469541 5.879686 6.748007 5.860880 7.902458 6.043116 5.968764 9.108559 7.367219 10.266202 3.547661 1.545928 11.611392 2.562286 0.000000 4.014053 4.436658 3.547388 2.882345 4.887650 2.735220 5.443513 2.175470 1.109865 2.780657 3.514267 2.817259 2.164924 2.761320 3.757027 2.741876 4.535990 4.643888 6.537522 5.772917 7.893898 6.647938 0.000000 2.703759 5.209184 4.439749 2.761939 3.527677 3.377175 3.725008 2.184347 1.107505 2.750345 2.820999 3.515137 2.179289 2.759236 4.687830 3.267228 5.739934 3.091469 4.790799 7.038429 6.152713 4.914919 1.770025 0.000000 2.475948 3.667869 3.879028 2.323513 4.628919 2.110963 4.098553 2.187242 2.788273 1.100695 2.705099 3.516120 4.244593 5.191265 3.342313 2.491391 4.655531 3.694222 5.512857 5.871124 6.444883 5.890831 3.117763 2.510156 0.000000 3.178374 2.254313 4.408356 3.710880 5.323125 2.098416 5.268172 2.191974 3.520906 1.102512 2.678800 2.784788 4.818101 6.069890 2.535131 3.269255 4.051776 4.578155 6.739838 4.888478 7.527745 7.384436 3.787784 3.759247 1.799122 0.000000 2.112876 5.283719 6.741293 5.421099 2.293970 4.756956 3.835777 2.209636 2.826644 3.476165 1.103643 2.762961 2.834186 4.253516 5.513626 5.503442 6.890832 2.486028 4.939196 7.714062 5.920888 5.914931 3.845421 3.187412 3.722757 3.714540 0.000000 2.075230 4.168540 6.383818 5.211968 3.574230 4.115149 4.236816 2.197432 3.532574 2.705629 1.105360 2.715855 4.179934 5.632435 4.657825 5.119813 6.158326 3.176942 5.584849 6.858349 6.293585 6.616962 4.350714 3.822905 3.049116 2.426807 1.804136 0.000000 4.679919 2.983147 4.501216 4.623061 5.735562 2.908402 6.726694 2.200615 2.764568 2.916651 3.470192 1.105366 3.352469 4.546774 2.927800 3.885881 3.814077 5.630048 7.991406 4.451188 9.151151 8.501768 2.566147 3.781269 3.904647 3.267022 3.756472 3.762356 0.000000 4.110612 4.165792 6.017671 5.578301 4.617752 4.177040 6.095937 2.204035 2.875538 3.533921 2.693200 1.104837 2.848038 4.305199 4.418395 5.146661 5.513966 4.812682 7.252655 6.066739 8.351335 7.992215 3.282413 3.872659 4.357492 3.754339 2.502590 3.001957 1.781847 0.000000 4.138920 2.595147 5.486626 5.274942 5.430983 3.342453 6.380517 2.208755 3.531313 2.752199 2.788866 1.103649 4.176191 5.627283 3.212482 4.625278 4.465544 5.248367 7.729376 4.859196 8.657862 8.515835 3.782915 4.363355 3.764347 2.510271 3.197027 2.555077 1.781137 1.793910 0.000000 3.326111 6.308636 6.558089 5.257609 2.547560 5.189041 4.271400 2.901306 2.190157 4.325190 2.837942 3.477922 1.106231 2.170951 6.143408 5.500299 7.248351 3.115439 5.013655 8.255130 6.362293 5.528267 3.088912 2.549286 4.465139 5.018258 2.217590 3.854071 3.997264 3.040115 4.402698 0.000000 4.470232 5.684457 5.966705 5.303535 4.260089 4.784337 5.841276 2.903764 2.191880 4.342391 3.548414 2.786748 1.107538 2.175208 5.456188 5.186732 6.321990 4.676554 6.713389 7.194211 8.070613 7.117091 2.518601 3.099670 4.828855 5.041609 3.121794 4.398607 2.879888 2.273417 3.843379 1.781992 0.000000 4.648541 7.427418 6.123170 4.746227 4.055137 5.647438 4.830261 4.289976 2.819129 5.237602 4.713389 5.151611 2.196628 1.106337 6.840254 5.312674 7.635996 4.277866 5.244175 8.901507 6.785500 5.013081 3.136481 2.566043 5.073084 6.229605 4.489544 5.815180 5.251562 5.030778 6.193623 2.525665 3.101095 0.000000 5.528296 6.901544 5.462468 4.776112 5.311656 5.266537 6.262778 4.292633 2.815296 5.246506 5.179175 4.718230 2.203617 1.107209 6.221559 4.968294 6.750433 5.524706 6.889214 7.918650 8.411447 6.721135 2.562138 3.103654 5.388263 6.246236 5.010203 6.197284 4.461828 4.619452 5.815613 3.103008 2.549392 1.786742 0.000000 5.591732 7.886999 7.071222 6.090345 4.623733 6.472461 6.054776 4.830740 3.523445 6.089101 5.245506 5.198624 2.202441 1.105491 7.425996 6.380463 8.153883 5.220830 6.434123 9.226750 7.928556 6.426087 3.775383 3.784260 6.200945 6.981110 4.723501 6.282817 5.231887 4.750552 6.273457 2.519698 2.516673 1.786486 1.788977 0.000000 6.960635 3.176554 2.397521 4.281907 8.560074 2.818803 8.768047 4.781061 4.962310 4.210178 6.262606 4.509041 6.045194 6.641422 2.157619 3.063220 1.104815 8.077147 10.074297 2.196888 11.221772 10.192105 4.088518 5.509576 4.918750 4.569643 6.924859 6.473679 3.627956 5.402612 4.695421 6.946019 5.864076 7.106610 6.038645 7.531882 0.000000 7.143518 3.127898 2.369315 4.218396 9.074086 2.893300 8.874032 5.362740 5.764161 4.303222 6.678191 5.373763 7.087024 7.749996 2.158606 3.045684 1.105477 8.374953 10.229947 2.190403 11.221534 10.337996 5.040669 6.076115 4.813867 4.451829 7.534497 6.733479 4.744447 6.409966 5.337440 7.872636 7.085424 8.030321 7.244557 8.736184 1.748072 0.000000 2.341894 7.125704 7.082781 4.869438 3.227636 5.731430 1.021820 4.600358 4.660584 4.541505 3.823941 6.065498 5.347029 5.942008 6.982632 5.729848 8.302811 2.054916 2.172290 9.514449 2.836764 2.842817 5.504157 3.822641 3.654995 4.915712 4.279743 4.295204 6.793172 6.383444 6.406554 4.883883 6.293447 5.308112 6.626053 6.667983 8.477682 8.394695 0.000000 3.897024 9.146394 9.097350 6.944898 2.432883 7.790077 2.064628 5.920396 5.567858 6.569677 4.935825 7.136700 5.397234 5.652645 9.037289 7.801000 10.343343 2.517039 1.104487 11.525805 2.175232 2.174389 6.557056 4.895520 5.952888 7.055026 4.670430 5.618231 7.915251 6.987608 7.687670 4.557061 6.323991 4.964887 6.629575 5.906125 10.301058 10.625978 2.997299 0.000000 7.935788 2.699207 4.764841 6.244016 9.875184 4.207439 9.984077 6.055149 6.926348 5.177888 7.149698 5.528725 8.087964 9.070432 2.800056 5.044687 2.194577 9.282973 11.431743 1.102846 12.294210 11.842902 6.402641 7.481410 5.979398 4.823579 7.939464 6.856964 5.005974 6.479073 5.041871 8.741160 7.827612 9.534953 8.697464 9.940861 3.116081 2.565257 9.565109 11.736157 0.000000 7.782904 2.766237 4.784895 6.297893 9.411453 4.166421 9.902617 5.551196 6.276169 5.112253 6.770566 4.690283 7.189355 8.138993 2.808358 5.064658 2.196007 9.025041 11.304678 1.103386 12.308871 11.727475 5.682188 7.034143 6.078115 4.946803 7.367503 6.611461 3.955799 5.478788 4.356722 7.915744 6.734428 8.769965 7.715023 8.894240 2.571258 3.112827 9.653043 11.452375 1.775667 0.000000 8.826146 3.865187 4.544497 6.494776 10.589390 4.742121 10.799196 6.696708 7.228021 5.989075 8.013660 6.113964 8.277690 9.026504 3.488207 5.249305 2.176058 10.079633 12.188386 1.104835 13.203197 12.435688 6.473125 7.830208 6.779937 5.929410 8.711505 7.927701 5.313338 6.985845 5.893487 9.098394 7.945236 9.556600 8.455113 9.857824 2.522469 2.511509 10.434787 12.445462 1.793641 1.792983 0.000000 6.553301 5.100109 0.993586 2.338171 8.126388 3.180593 7.641201 5.212840 4.787919 4.388684 6.535444 5.864438 6.056163 6.150896 3.863814 1.940115 3.625451 7.415389 8.737686 5.105066 9.902694 8.415161 3.953093 4.666139 4.348200 5.163764 7.289426 7.047145 5.310105 6.744882 6.349551 6.911288 6.425568 6.116565 5.535454 7.197777 3.263705 3.174254 7.201703 9.176639 5.669811 5.726575 5.343051 0.000000 4.450214 9.597164 10.142134 7.964113 3.872636 8.580630 2.731937 6.910399 7.059316 7.214297 5.640848 8.115124 7.220288 7.800104 9.703233 8.765066 11.126526 3.502568 2.195484 12.197890 1.103818 3.522433 8.077449 6.404692 6.526150 7.368195 5.612732 5.890585 9.037909 8.101014 8.357143 6.366724 8.063820 7.187204 8.732346 8.171212 11.323925 11.332937 3.135295 2.512370 12.182290 12.188335 13.191188 10.300148 0.000000 4.798963 9.727666 9.692724 7.424187 4.754235 8.437244 2.786050 7.225843 7.236894 7.231300 6.213709 8.616421 7.643817 8.048706 9.661756 8.378714 10.990573 4.035826 2.200956 12.181329 1.107144 2.831093 8.123841 6.380937 6.343212 7.481656 6.425488 6.542165 9.421728 8.789166 8.902964 6.976360 8.608070 7.273622 8.851093 8.567439 11.192839 11.026278 2.727385 3.103205 12.159824 12.327655 13.111193 9.709474 1.792842 0.000000 5.590572 10.820697 10.761127 8.484865 4.729029 9.505606 3.442501 7.946555 7.774833 8.264076 6.859855 9.249053 7.833230 8.078879 10.756932 9.450794 12.093129 4.461399 2.190769 13.288139 1.105043 2.808638 8.724680 6.977276 7.471033 8.595974 6.787312 7.303384 10.074726 9.219711 9.642390 7.030744 8.780080 7.289651 8.992353 8.380067 12.183975 12.228192 3.861865 2.530467 13.356719 13.330124 14.223437 10.763448 1.791989 1.786699 0.000000 4.796787 9.407816 8.321999 6.017665 4.726571 7.613513 2.784742 6.698782 6.188201 6.719705 6.178195 8.203376 6.597027 6.559457 9.011179 7.165670 10.130139 4.020268 2.201135 11.505305 2.833746 1.106988 6.869440 5.147599 5.754655 7.328316 6.416484 6.860930 8.765364 8.432691 8.756011 6.194058 7.684777 5.588394 7.198681 7.144237 10.117906 10.088536 2.731370 3.102589 11.682735 11.721980 12.305671 8.124613 3.847178 2.652717 3.179884 0.000000 5.592428 10.543951 9.573416 7.313993 4.706016 8.801071 3.443561 7.484620 6.834121 7.833082 6.832785 8.878145 6.841820 6.633066 10.192246 8.419219 11.336428 4.451243 2.191237 12.687829 2.807561 1.105104 7.599041 5.898124 6.991468 8.469288 6.783764 7.589069 9.481025 8.892530 9.514423 6.276295 7.900773 5.650828 7.411036 6.954520 11.228522 11.410264 3.865950 2.531529 12.936521 12.787764 13.503468 9.390902 3.817017 3.173920 2.600897 1.787260 0.000000 4.454336 9.066720 7.896810 5.692932 3.821040 7.211283 2.734952 5.981625 5.171816 6.357556 5.584384 7.385624 5.259947 5.008609 8.621082 6.776056 9.699094 3.479251 2.195506 11.074537 3.522404 1.103863 5.864098 4.205872 5.565557 7.119381 5.602854 6.468056 7.885001 7.459163 8.106357 4.861588 6.352174 4.002099 5.715428 5.477698 9.523787 9.799519 3.147131 2.509729 11.397687 11.171069 11.854735 7.726619 4.366793 3.846021 3.816717 1.791843 1.791817 0.000000 C15H28N2O5 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 0 0 288.1708999999998 AuxInfo=1/0/N:14,20,21,22,12,13,17,9,10,11,19,15,18,16,8,7,6,2,5,3,4,1/E:(3,4)/CRV:12.3,13.3,14.3,18.1,19.1,21.1/rA:50OO1OO1O1NNCCCCCCCC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s1s8;s8;s9;s13;s2s6;s3s4s6;s15;s1s5s7;s7;s17;s19;s19;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s17;s17;s7;s19;s20;s20;s20;s3;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4573402 0.1241041 0.1219245 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= 88956 LenC2= 15044 LenP2D= 45837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.85D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 261 262 262 262 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1072.02990022115 -1072.21281131112 -0.182911089978 -1072.34904219674 -0.136230885613 -1071.33976763035 1.009274566392 -1072.65346802258 -1.313700392233 -1072.70920638124 -0.055738358663 -1072.71449259483 -0.005286213588 -1072.71513196842 -0.000639373596 -1072.71518203328 -0.000050064860 -1072.71522107405 -0.000039040769 -1072.71522030883 0.000000765220 -1072.71522171707 -0.000001408239 -1072.71522186297 -0.000000145900 -1072.71522194894 -0.000000085967 -1072.71522195368 -0.000000004742 -1072.71522195386 -0.000000000179 -1072.71522195386 0.000000000004 -1072.71522195386 0.000000000000 -1072.71522195 18 1.067540056684e+03 -6.444732317613e+03 2.335079955596e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510433. IVT= 250954 IEndB= 250954 NGot= 939524096 MDV= 208640492 LenX= 208640492 LenY= 208563875 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= 38226 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741274093. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 2.31D+02 5.15D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.28D+02 2.86D+00. 150 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 3.55D-01 5.89D-02. 150 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.44D-04 8.98D-04. 75 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 1.42D-08 8.48D-06. 6 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 6.96D-13 7.52D-08. 1 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.93D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 682 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.898 -12.326 173.739 10.987 -12.285 175.077 344.538 -22.669 311.393 27.333 -36.194 304.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5430.100S 2017-11-17T12:47:37.000+01:00 -18.82529 -18.79021 -18.76988 -18.75992 -18.73852 -14.06682 -14.02318 -10.07200 -10.03792 -10.02405 -9.94474 -9.94353 -9.92818 -9.91832 -9.91254 -9.89100 -9.89035 -9.88602 -9.88086 -9.87925 -9.87671 -9.87156 -1.03840 -0.99585 -0.97364 -0.94972 -0.91701 -0.87025 -0.84994 -0.74958 -0.71193 -0.70912 -0.68434 -0.64549 -0.62569 -0.62374 -0.62293 -0.60237 -0.57272 -0.55510 -0.54186 -0.53521 -0.52343 -0.48796 -0.47572 -0.45494 -0.44963 -0.43714 -0.42930 -0.42444 -0.41770 -0.40635 -0.39766 -0.39440 -0.39314 -0.38942 -0.38060 -0.37559 -0.37082 -0.36495 -0.36081 -0.35265 -0.34808 -0.34495 -0.34112 -0.33728 -0.33017 -0.32215 -0.31902 -0.31566 -0.31393 -0.31022 -0.30586 -0.30224 -0.30025 -0.29178 -0.28362 -0.27625 -0.27146 -0.26814 -0.25305 -0.24024 -0.23438 -0.22379 -0.22030 -0.21398 -0.07228 -0.01534 0.00113 0.02180 0.04946 0.06985 0.07652 0.08732 0.09390 0.09760 0.10199 0.10960 0.11053 0.11116 0.11753 0.12092 0.12380 0.12805 0.13427 0.14049 0.14437 0.14455 0.14594 0.15441 0.15890 0.16371 0.16536 0.17039 0.17307 0.17373 0.17897 0.18275 0.18509 0.18533 0.18832 0.19059 0.19291 0.19367 0.20031 0.20248 0.20855 0.21146 0.21285 0.22629 0.22921 0.23494 0.24300 0.25029 0.26153 0.26548 0.26736 0.26994 0.27548 0.28073 0.28119 0.28411 0.29122 0.29359 0.30183 0.30666 0.31733 0.32156 0.32751 0.32890 0.33530 0.34289 0.34824 0.35273 0.36232 0.36496 0.37820 0.38103 0.38507 0.39740 0.40338 0.40734 0.41585 0.42545 0.42715 0.43682 0.44495 0.44703 0.45767 0.47547 0.48226 0.49772 0.50627 0.51064 0.51868 0.52652 0.54314 0.55401 0.57781 0.58218 0.59609 0.60340 0.61532 0.61747 0.63785 0.64351 0.64873 0.67032 0.69185 0.69886 0.70522 0.73126 0.75140 0.76533 0.78903 0.80238 0.80728 0.82271 0.83371 0.84079 0.84747 0.86435 0.88095 0.88696 0.89451 0.90965 0.91843 0.93532 0.94283 0.94628 0.95468 0.95698 0.99482 1.01002 1.02055 1.03501 1.04654 1.04833 1.05168 1.06944 1.07232 1.08350 1.08497 1.09405 1.09851 1.10233 1.10876 1.11470 1.11873 1.12510 1.13084 1.16446 1.16939 1.19630 1.20163 1.22544 1.22710 1.24413 1.27079 1.28146 1.29817 1.30057 1.32659 1.38513 1.39769 1.44049 1.44826 1.48967 1.51908 1.61994 1.68802 1.72529 1.73499 1.78186 22.34110 22.37367 22.41407 22.48046 22.51085 22.57734 22.58818 22.61809 22.62727 22.63627 22.64554 22.65545 22.66969 22.69643 22.70674 31.48529 31.49667 41.44911 41.53564 41.53694 41.54860 41.56103 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 49 50 O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.323199 -0.240119 -0.442283 -0.261223 -0.300620 -0.197479 -0.371580 0.406331 -0.396042 -0.485151 -0.394953 -0.774348 -0.415152 -0.700288 0.275448 0.205303 -0.427474 0.305988 -0.059657 -0.679602 -0.665973 -0.663702 0.185453 0.220647 0.281564 0.254447 0.256055 0.219903 0.213464 0.222951 0.240239 0.249257 0.203622 0.213154 0.201280 0.216594 0.247072 0.246515 0.315088 0.248089 0.232331 0.225778 0.210293 0.399988 0.235720 0.199749 0.215668 0.200696 0.214493 0.235664 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 O O O O O N N C C C C C C C C C C C C C C C -0.323199 -0.240119 -0.042295 -0.261223 -0.300620 -0.197479 -0.056492 0.406331 0.010058 0.050859 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.2947 5.6644 12.2781 25.9545 34.7710 45.8771 62.4995 72.1560 83.2975 99.0103 106.2841 114.6913 128.3524 134.7605 162.4085 194.8485 197.4183 203.1369 216.4463 222.5499 225.4089 238.8423 243.8696 259.6052 278.0201 292.8568 307.3796 328.6262 347.5903 355.7192 386.7059 410.4240 429.4696 435.4737 442.1756 460.9132 513.8644 543.7099 546.8563 565.5680 575.5955 606.0713 644.4341 661.0849 690.9909 707.3590 734.5187 748.1698 760.3051 801.2827 836.4510 856.8879 862.5530 868.3983 888.9319 918.2565 919.7374 930.5827 937.9248 953.0554 967.6349 995.1789 1011.1350 1025.2886 1034.4979 1048.9417 1054.6962 1079.3778 1082.9697 1100.6987 1119.8013 1142.2957 1147.2159 1180.3506 1183.6060 1191.2669 1195.4241 1202.2705 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