Gaussian 09 GINC-KIMIK2068 CBGUSER 000191772 EM64L-G09RevD.01 19-Oct-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 307.6211999999998 0 1 AuxInfo=1/0/N:22,21,16,19,20,17,18,12,14,15,13,10,8,7,9,11,1,5,4,6,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:45ClOOOOOCCCCCCC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s6s7;s2s8;s2s3s9;s1s10;s3;;s14;s14;s13;s13;s15s17;s15s18;s14;s16;s7;s8;s9;s10;s11;s12;s12;s4;s5;s6;s14;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8631.inp" -scrdir="/scratch/" chk=000191772.chk nprocshared=4 mem=3GB #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 000191772 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 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 14 15 15 16 16 16 17 17 18 18 19 20 21 21 21 22 22 22 12 10 11 11 13 7 30 8 31 9 32 8 9 23 10 24 11 25 12 26 27 28 29 17 18 15 16 21 33 19 20 22 34 35 19 36 20 37 38 39 40 41 42 43 44 45 1.783 1.4462 1.4218 1.4324 1.3944 1.4311 0.9904 1.4214 0.9805 1.4207 0.9835 1.5486 1.5441 1.112 1.5418 1.1234 1.5519 1.1237 1.5278 1.1165 1.1113 1.1092 1.1072 1.3962 1.4044 1.5154 1.5447 1.5344 1.121 1.4018 1.4074 1.5258 1.1069 1.1078 1.3987 1.0885 1.3922 1.0879 1.0902 1.0904 1.0953 1.0965 1.0953 1.0973 1.0955 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 7 8 9 4 4 4 8 8 9 5 5 5 7 7 10 6 6 6 7 7 11 2 2 2 8 8 12 2 2 2 3 3 9 1 1 1 10 10 28 3 3 17 15 15 15 16 16 21 14 14 19 14 14 14 22 22 34 13 13 19 13 13 20 15 15 17 15 15 18 14 14 14 40 40 41 16 16 16 43 43 44 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 13 30 31 32 8 9 23 9 23 23 7 10 24 10 24 24 7 11 25 11 25 25 8 12 26 12 26 26 3 9 27 9 27 27 10 28 29 28 29 29 17 18 18 16 21 33 21 33 33 19 20 20 22 34 35 34 35 35 19 36 36 20 37 37 17 38 38 18 39 39 40 41 42 41 42 42 43 44 45 44 45 45 118.2508 119.0262 109.6596 112.3595 111.4016 109.0365 104.6186 107.9317 111.1646 112.1517 111.5792 108.9053 112.1638 102.712 111.1604 109.6891 111.8668 111.9792 107.434 103.3205 112.3634 110.0724 111.297 112.2501 106.7779 102.3573 112.0167 111.7826 111.1616 110.0134 112.8107 102.8561 104.4177 112.8803 114.0678 107.4362 109.0824 109.0802 112.2652 111.4198 107.5078 124.2824 113.2571 122.4131 111.3214 110.369 108.862 110.7489 107.7063 107.7074 119.7953 120.8678 119.3369 112.1706 110.1081 109.1641 109.8346 109.6808 105.6733 118.133 121.1816 120.6818 118.2361 119.9537 121.8102 120.9981 119.9974 119.0042 120.8793 119.6963 119.424 111.3024 111.0745 112.1116 107.502 107.436 107.1787 111.4274 111.8212 111.1745 107.3778 107.3724 107.4367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 11 11 11 10 10 10 13 13 13 11 11 30 30 30 31 31 31 32 32 32 4 4 4 9 9 9 23 23 23 4 4 4 8 8 8 23 23 23 5 5 5 7 7 7 24 24 24 6 6 6 7 7 7 25 25 25 2 2 2 8 8 8 26 26 26 3 3 18 18 3 3 17 17 16 16 21 21 33 33 15 15 15 21 21 21 33 33 33 15 15 15 16 16 16 33 33 33 14 14 20 20 14 14 19 19 14 14 14 34 34 34 35 35 35 13 13 36 36 13 13 37 37 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 11 11 11 11 11 11 13 13 7 7 7 8 8 8 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 8 12 26 3 9 27 2 9 27 17 18 8 9 23 7 10 24 7 11 25 5 10 24 5 10 24 5 10 24 6 11 25 6 11 25 6 11 25 2 12 26 2 12 26 2 12 26 2 3 27 2 3 27 2 3 27 1 28 29 1 28 29 1 28 29 19 36 19 36 20 37 20 37 19 20 19 20 19 20 22 34 35 22 34 35 22 34 35 40 41 42 40 41 42 40 41 42 17 38 17 38 18 39 18 39 43 44 45 43 44 45 43 44 45 15 38 15 38 15 39 15 39 -17.21 105.9097 -137.2153 -59.2945 56.8518 -179.7962 -73.8222 164.8683 40.429 22.8895 -159.5661 43.5757 162.5692 -78.4903 -85.1079 38.3634 158.6393 56.5653 -67.2697 174.9833 -63.5403 172.3924 48.1503 -178.3675 57.5652 -66.6769 55.9398 -68.1276 167.6303 101.8098 -137.1647 -12.5208 -140.645 -19.6196 105.0243 -14.6343 106.3911 -128.9649 -162.1164 77.7611 -47.7549 -39.9194 -160.0419 74.4421 83.0799 -37.0426 -162.5586 88.7047 -151.8577 -28.1813 -34.8957 84.542 -151.7816 -158.8619 -39.4243 84.2521 169.9154 -70.1594 50.4915 -66.8197 53.1055 173.7564 59.0363 178.9616 -60.3875 177.9165 -1.4049 0.5891 -178.7324 -177.7922 2.2244 -0.1956 179.821 117.4452 -62.5349 -119.1476 60.8723 -1.1329 178.8869 -65.2529 57.3876 172.9696 171.5569 -65.8026 49.7793 54.0163 176.6568 -67.7612 173.0424 53.2939 -66.5883 -63.2186 177.0329 57.1507 54.3212 -65.4273 174.6905 179.9935 -0.2186 -0.0261 179.7618 -179.5843 0.21 0.4355 -179.7702 59.0843 -61.0977 178.8196 -63.711 176.107 56.0243 -179.434 60.384 -59.6987 -0.4708 179.7393 178.8543 -0.9357 -0.3258 179.8793 179.6573 -0.1376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83151 LenC2= 14160 LenP2D= 43917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.87D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00241 0.00274 0.00287 0.00324 0.00428 0.00457 0.00574 0.00722 0.00922 0.01214 0.01455 0.01681 0.01951 0.02039 0.02058 0.02080 0.02089 0.02112 0.02119 0.02142 0.02777 0.03001 0.03430 0.03682 0.03741 0.04368 0.04587 0.04777 0.04822 0.04849 0.04901 0.05069 0.05317 0.05463 0.05514 0.05529 0.05558 0.05577 0.05669 0.05793 0.06017 0.06851 0.07106 0.07247 0.07338 0.08094 0.08522 0.09247 0.11586 0.12344 0.13675 0.15347 0.15562 0.15872 0.15957 0.15997 0.16000 0.16001 0.16002 0.16007 0.16012 0.16037 0.16047 0.16081 0.16306 0.16474 0.16663 0.17020 0.17566 0.18387 0.18686 0.19620 0.20308 0.21973 0.21994 0.22141 0.23001 0.23851 0.23952 0.24879 0.24982 0.25740 0.26436 0.26532 0.27769 0.28139 0.28755 0.28985 0.29394 0.29871 0.30869 0.31195 0.31281 0.31452 0.31991 0.32316 0.32521 0.32775 0.32846 0.32910 0.32947 0.33946 0.34036 0.34124 0.34166 0.34197 0.34206 0.34757 0.34785 0.34952 0.35037 0.36000 0.37090 0.39681 0.40906 0.41139 0.41616 0.41948 0.43306 0.43890 0.44995 0.45306 0.46231 0.47163 0.47519 0.49881 0.50601 0.51308 RFO step: Lambda=-1.17822009D-07. 1 2 3 0.00194945 0.00000294 0.00000000 0.00000092 0.00000022 0.00000022 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3.60596 2.83005 2.77363 2.76217 2.69087 2.74893 1.87982 2.77770 1.87691 2.76744 1.87378 2.91396 2.90751 2.11000 2.92652 2.09471 2.93231 2.08051 2.89759 2.08874 2.08663 2.07500 2.07580 2.67031 2.67067 2.89275 2.94286 2.93438 2.09767 2.67512 2.68655 2.91618 2.09566 2.09506 2.67386 2.06703 2.66073 2.06829 2.07301 2.07182 2.09008 2.08763 2.09044 2.08819 2.09136 2.08892 2.00196 2.06308 1.85776 1.89983 1.90573 1.92646 1.89818 1.92730 1.94466 1.86046 1.90675 1.81680 1.94683 1.93000 1.91748 1.91730 1.93222 1.96748 1.91147 1.83365 1.94057 1.90806 1.89861 1.95553 1.84782 1.82832 2.00389 1.89370 1.92664 1.95827 1.96408 1.81767 1.87279 1.93648 1.91521 1.91716 1.83981 1.83385 1.96638 1.95111 1.94719 2.16723 2.01213 2.10379 1.96406 1.93726 1.87681 1.93145 1.87010 1.88009 2.11529 2.11405 2.05379 1.98630 1.90593 1.88759 1.91387 1.91218 1.85311 2.07381 2.11224 2.09681 2.08680 2.07621 2.12008 2.12906 2.08007 2.07403 2.11901 2.09155 2.07259 1.93124 1.94134 1.93784 1.89083 1.88119 1.87921 1.94049 1.93700 1.93979 1.87976 1.88364 1.88060 -0.45276 1.74396 -2.50230 -1.05148 1.06279 3.13599 -1.36216 2.75505 0.66300 0.29562 -2.85633 0.81185 2.95023 -1.24087 3.10099 -1.11555 1.04282 0.74973 -1.42055 2.82603 -0.97565 -3.06233 1.09125 -3.08655 1.10996 -1.01965 1.11782 -0.96886 -3.09847 1.47878 -2.65020 -0.55367 -2.67706 -0.52285 1.57368 -0.62603 1.52818 -2.65847 -2.60471 1.56983 -0.59470 -0.59934 -2.70798 1.41068 1.52137 -0.58728 -2.75180 1.66772 -2.45303 -0.34746 -0.51817 1.64426 -2.53335 -2.62029 -0.45787 1.64771 3.03601 -1.20184 1.00739 -1.08037 0.96497 -3.10899 1.06659 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-0.00049 0.00030 0.00032 0.00037 0.00032 0.00035 0.00040 0.00024 0.00026 0.00031 0.00077 0.00074 0.00062 0.00067 0.00063 0.00052 0.00082 0.00078 0.00067 -0.00032 -0.00028 -0.00045 -0.00031 -0.00027 -0.00044 -0.00042 -0.00039 -0.00056 0.00039 0.00062 0.00003 0.00027 -0.00042 -0.00034 -0.00009 -0.00001 0.00059 0.00048 0.00060 0.00049 0.00053 0.00042 0.00009 0.00011 0.00010 0.00012 0.00015 0.00014 0.00014 0.00016 0.00015 0.00015 0.00015 0.00019 0.00021 0.00020 0.00025 0.00021 0.00020 0.00025 -0.00014 -0.00016 -0.00003 -0.00005 0.00008 0.00017 -0.00003 0.00006 -0.00008 -0.00005 -0.00006 -0.00013 -0.00010 -0.00012 -0.00012 -0.00009 -0.00011 0.00003 0.00005 -0.00020 -0.00018 0.00009 0.00000 0.00001 -0.00008 -0.00006 0.00014 -0.00009 -0.00001 -0.00002 -0.00006 -0.00004 0.00013 0.00003 0.00002 0.00003 0.00005 0.00002 0.00004 0.00001 0.00001 -0.00009 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00004 0.00004 0.00002 -0.00005 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00010 0.00011 0.00020 -0.00022 -0.00002 0.00007 -0.00014 0.00001 0.00020 -0.00016 0.00002 -0.00035 -0.00011 0.00005 0.00004 0.00036 0.00001 -0.00005 -0.00006 -0.00007 -0.00001 0.00001 0.00020 -0.00005 0.00006 0.00004 0.00003 0.00010 -0.00017 0.00016 -0.00018 0.00015 0.00012 -0.00010 -0.00018 -0.00003 -0.00001 0.00017 0.00011 -0.00011 -0.00012 0.00009 -0.00002 -0.00007 0.00008 -0.00006 0.00002 0.00001 0.00000 -0.00005 0.00001 0.00001 -0.00002 0.00005 0.00003 -0.00005 0.00006 -0.00006 -0.00004 0.00004 0.00004 -0.00008 0.00004 -0.00006 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00036 0.00040 0.00025 0.00043 0.00058 0.00037 -0.00041 -0.00038 -0.00018 -0.00038 -0.00025 0.00147 0.00167 0.00162 -0.00070 -0.00092 -0.00095 0.00223 0.00233 0.00217 -0.00079 -0.00048 -0.00075 -0.00079 -0.00048 -0.00075 -0.00084 -0.00053 -0.00080 0.00134 0.00121 0.00146 0.00146 0.00133 0.00158 0.00140 0.00127 0.00152 0.00009 0.00004 0.00017 -0.00038 -0.00043 -0.00031 0.00010 0.00005 0.00018 -0.00154 -0.00137 -0.00151 -0.00142 -0.00125 -0.00139 -0.00155 -0.00138 -0.00152 0.00100 0.00103 0.00087 0.00099 0.00102 0.00086 0.00101 0.00104 0.00088 0.00024 0.00024 0.00010 0.00010 -0.00023 -0.00013 -0.00010 0.00000 0.00050 0.00029 0.00052 0.00031 0.00044 0.00023 -0.00091 -0.00077 -0.00083 -0.00089 -0.00075 -0.00081 -0.00084 -0.00070 -0.00076 0.00009 0.00009 0.00009 0.00015 0.00016 0.00015 0.00013 0.00013 0.00013 -0.00017 -0.00024 0.00003 -0.00004 0.00017 0.00014 -0.00003 -0.00006 0.00002 0.00001 0.00000 -0.00010 -0.00011 -0.00012 -0.00005 -0.00006 -0.00007 -0.00007 0.00000 -0.00007 0.00000 0.00007 0.00010 -0.00004 -0.00001 -0.00028 0.00012 -0.00023 0.00011 -0.00004 0.00015 -0.00005 0.00027 0.00003 0.00012 0.00003 -0.00002 -0.00005 0.00001 -0.00004 0.00000 -0.00016 0.00003 0.00008 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00007 0.00003 -0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00031 0.00000 -0.00023 0.00002 0.00003 -0.00027 -0.00001 0.00024 -0.00017 0.00019 -0.00031 -0.00022 0.00014 0.00010 0.00025 0.00003 0.00005 -0.00011 0.00003 0.00000 -0.00007 0.00011 -0.00001 0.00004 0.00012 -0.00002 0.00002 -0.00013 0.00013 0.00002 0.00021 -0.00006 -0.00007 -0.00024 0.00001 0.00002 0.00030 0.00006 -0.00019 -0.00017 0.00035 -0.00020 -0.00014 0.00017 -0.00014 0.00001 0.00000 0.00001 -0.00006 0.00000 0.00005 -0.00006 0.00004 0.00008 -0.00008 0.00006 -0.00006 -0.00005 0.00004 0.00017 -0.00022 0.00009 -0.00007 -0.00002 0.00006 0.00000 -0.00006 0.00000 0.00001 -0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00004 0.00000 -0.00004 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00029 0.00028 0.00020 0.00011 0.00014 -0.00001 0.00160 0.00153 0.00190 -0.00376 -0.00329 0.00216 0.00230 0.00237 -0.00119 -0.00136 -0.00137 0.00018 0.00023 0.00014 -0.00108 -0.00070 -0.00097 -0.00092 -0.00055 -0.00081 -0.00119 -0.00081 -0.00107 0.00099 0.00087 0.00097 0.00099 0.00088 0.00098 0.00105 0.00093 0.00103 0.00039 0.00036 0.00053 -0.00006 -0.00009 0.00009 0.00034 0.00031 0.00049 -0.00077 -0.00063 -0.00089 -0.00075 -0.00061 -0.00087 -0.00074 -0.00060 -0.00086 0.00068 0.00075 0.00042 0.00068 0.00075 0.00042 0.00058 0.00065 0.00032 0.00063 0.00086 0.00013 0.00037 -0.00065 -0.00046 -0.00020 -0.00001 0.00109 0.00077 0.00111 0.00080 0.00097 0.00065 -0.00082 -0.00066 -0.00072 -0.00077 -0.00061 -0.00067 -0.00071 -0.00054 -0.00061 0.00024 0.00024 0.00028 0.00036 0.00036 0.00040 0.00034 0.00034 0.00038 -0.00031 -0.00039 0.00000 -0.00009 0.00025 0.00031 -0.00006 0.00000 -0.00006 -0.00003 -0.00006 -0.00024 -0.00021 -0.00024 -0.00017 -0.00014 -0.00017 -0.00004 0.00005 -0.00026 -0.00018 0.00016 0.00010 -0.00003 -0.00009 3.60567 2.83017 2.77340 2.76228 2.69083 2.74909 1.87978 2.77797 1.87694 2.76756 1.87380 2.91394 2.90746 2.11002 2.92647 2.09471 2.93215 2.08055 2.89767 2.08871 2.08664 2.07501 2.07581 2.67032 2.67075 2.89278 2.94285 2.93437 2.09768 2.67507 2.68656 2.91620 2.09566 2.09506 2.67388 2.06698 2.66072 2.06829 2.07301 2.07182 2.09008 2.08764 2.09044 2.08818 2.09136 2.08891 2.00198 2.06339 1.85776 1.89960 1.90574 1.92649 1.89792 1.92729 1.94490 1.86029 1.90694 1.81649 1.94661 1.93014 1.91758 1.91755 1.93225 1.96753 1.91136 1.83368 1.94057 1.90799 1.89873 1.95551 1.84786 1.82844 2.00387 1.89372 1.92651 1.95840 1.96410 1.81788 1.87273 1.93641 1.91497 1.91717 1.83983 1.83415 1.96644 1.95092 1.94703 2.16757 2.01192 2.10365 1.96423 1.93712 1.87682 1.93145 1.87011 1.88003 2.11530 2.11410 2.05373 1.98634 1.90601 1.88752 1.91393 1.91212 1.85306 2.07385 2.11241 2.09659 2.08688 2.07613 2.12006 2.12912 2.08007 2.07397 2.11901 2.09155 2.07258 1.93126 1.94131 1.93780 1.89084 1.88123 1.87922 1.94044 1.93702 1.93982 1.87975 1.88364 1.88060 -0.45248 1.74425 -2.50210 -1.05137 1.06293 3.13599 -1.36056 2.75658 0.66490 0.29186 -2.85963 0.81401 2.95254 -1.23850 3.09980 -1.11690 1.04145 0.74991 -1.42032 2.82617 -0.97673 -3.06303 1.09028 -3.08747 1.10942 -1.02046 1.11663 -0.96967 -3.09954 1.47976 -2.64933 -0.55270 -2.67606 -0.52197 1.57466 -0.62498 1.52911 -2.65744 -2.60432 1.57019 -0.59416 -0.59939 -2.70807 1.41077 1.52171 -0.58697 -2.75132 1.66695 -2.45366 -0.34835 -0.51892 1.64365 -2.53422 -2.62103 -0.45846 1.64685 3.03669 -1.20109 1.00781 -1.07969 0.96571 -3.10858 1.06717 3.11258 -0.96171 -3.13512 0.03418 0.01686 -3.09703 3.13985 0.01375 -0.01124 -3.13734 2.11656 -1.03693 -1.99119 1.13851 0.06105 -3.09244 -1.09023 1.05471 3.06398 3.01440 -1.12385 0.88542 0.96924 3.11418 -1.15973 3.08734 0.98472 -1.10762 -1.00198 -3.10460 1.08624 1.03706 -1.06556 3.12528 3.12672 -0.02325 -0.00338 3.12983 -3.12083 0.01153 0.00927 -3.14155 1.05680 -1.03511 -3.12768 -1.08380 3.10747 1.01491 -3.11107 1.08020 -1.01236 -0.00951 3.14044 3.10464 -0.02860 -0.00212 -3.13458 3.12358 -0.00888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000014 0.007684 0.001950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.757822e-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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 14 15 15 16 16 16 17 17 18 18 19 20 21 21 21 22 22 22 12 10 11 11 13 7 30 8 31 9 32 8 9 23 10 24 11 25 12 26 27 28 29 17 18 15 16 21 33 19 20 22 34 35 19 36 20 37 38 39 40 41 42 43 44 45 1.9082 1.4976 1.4677 1.4617 1.4239 1.4547 0.9948 1.4699 0.9932 1.4645 0.9916 1.542 1.5386 1.1166 1.5486 1.1085 1.5517 1.101 1.5333 1.1053 1.1042 1.098 1.0985 1.4131 1.4133 1.5308 1.5573 1.5528 1.11 1.4156 1.4217 1.5432 1.109 1.1087 1.4149 1.0938 1.408 1.0945 1.097 1.0964 1.106 1.1047 1.1062 1.105 1.1067 1.1054 -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 = 0.0001|-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 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 10 11 7 8 9 4 4 4 8 8 9 5 5 5 7 7 10 6 6 6 7 7 11 2 2 2 8 8 12 2 2 2 3 3 9 1 1 1 10 10 28 3 3 17 15 15 15 16 16 21 14 14 19 14 14 14 22 22 34 13 13 19 13 13 20 15 15 17 15 15 18 14 14 14 40 40 41 16 16 16 43 43 44 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 13 30 31 32 8 9 23 9 23 23 7 10 24 10 24 24 7 11 25 11 25 25 8 12 26 12 26 26 3 9 27 9 27 27 10 28 29 28 29 29 17 18 18 16 21 33 21 33 33 19 20 20 22 34 35 34 35 35 19 36 36 20 37 37 17 38 38 18 39 39 40 41 42 41 42 42 43 44 45 44 45 45 114.7036 118.206 106.4419 108.8521 109.19 110.378 108.7579 110.4261 111.4206 106.5966 109.2488 104.095 111.5453 110.5807 109.8637 109.8532 110.708 112.7282 109.5192 105.0605 111.1864 109.3241 108.7826 112.0435 105.8721 104.7549 114.8143 108.501 110.3885 112.2004 112.5337 104.1448 107.3027 110.9522 109.7333 109.8451 105.4134 105.0717 112.6655 111.7905 111.566 124.173 115.2863 120.538 112.5325 110.9969 107.5333 110.6637 107.1487 107.7215 121.1974 121.1262 117.6732 113.8065 109.2019 108.1511 109.6565 109.5597 106.1756 118.8204 121.0223 120.1386 119.5646 118.9579 121.4716 121.9862 119.1791 118.833 121.4105 119.8369 118.7506 110.6518 111.2308 111.0299 108.3367 107.7845 107.6709 111.1817 110.9821 111.1415 107.7022 107.9247 107.7505 -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 = 0.0001|-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 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 11 11 11 10 10 10 13 13 13 11 11 30 30 30 31 31 31 32 32 32 4 4 4 9 9 9 23 23 23 4 4 4 8 8 8 23 23 23 5 5 5 7 7 7 24 24 24 6 6 6 7 7 7 25 25 25 2 2 2 8 8 8 26 26 26 3 3 18 18 3 3 17 17 16 16 21 21 33 33 15 15 15 21 21 21 33 33 33 15 15 15 16 16 16 33 33 33 14 14 20 20 14 14 19 19 14 14 14 34 34 34 35 35 35 13 13 36 36 13 13 37 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 10 10 10 11 11 11 11 11 11 13 13 7 7 7 8 8 8 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 8 12 26 3 9 27 2 9 27 17 18 8 9 23 7 10 24 7 11 25 5 10 24 5 10 24 5 10 24 6 11 25 6 11 25 6 11 25 2 12 26 2 12 26 2 12 26 2 3 27 2 3 27 2 3 27 1 28 29 1 28 29 1 28 29 19 36 19 36 20 37 20 37 19 20 19 20 19 20 22 34 35 22 34 35 22 34 35 40 41 42 40 41 42 40 41 42 17 38 17 38 18 39 18 39 43 44 45 43 44 45 43 44 45 15 38 15 38 15 39 15 -25.9414 99.9218 -143.3712 -60.2452 60.8932 179.6793 -78.046 157.8526 37.9871 16.9375 -163.6559 46.5156 169.0359 -71.0964 177.6735 -63.916 59.7491 42.9564 -81.3913 161.9195 -55.9007 -175.4586 62.5239 -176.846 63.5961 -58.4214 64.0461 -55.5117 -177.5292 84.7276 -151.8454 -31.7227 -153.3842 -29.9572 90.1655 -35.8689 87.5581 -152.3192 -149.2391 89.9444 -34.0736 -34.3395 -155.156 80.826 87.1679 -33.6486 -157.6666 95.5535 -140.5485 -19.9081 -29.6888 94.2092 -145.1505 -150.1318 -26.2338 94.4066 173.9508 -68.8602 57.7192 -61.9006 55.2884 -178.1322 61.1112 178.3002 -55.1204 -179.6648 1.9092 0.9582 -177.4678 179.9372 0.8142 -0.6329 -179.7559 121.2075 -59.4559 -114.1503 65.1864 3.4423 -177.221 -62.4186 60.468 175.5946 172.7564 -64.357 50.7695 55.5737 178.4603 -66.4132 176.8778 56.4063 -63.4781 -57.4299 -177.9014 62.2142 59.3998 -61.0717 179.044 179.1654 -1.3097 -0.1934 179.3314 -178.8246 0.6432 0.5348 -179.9975 60.5536 -59.3056 -179.199 -62.0838 178.057 58.1636 -178.2416 61.8992 -57.9942 -0.5427 179.9309 177.8977 -1.6288 -0.1308 -179.6042 178.9695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.6211999999998 AuxInfo=1/0/N:22,21,16,19,20,17,18,12,14,15,13,10,8,7,9,11,1,5,4,6,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:45ClOOOOOCCCCCCC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s6s7;s2s8;s2s3s9;s1s10;s3;;s14;s14;s13;s13;s15s17;s15s18;s14;s16;s7;s8;s9;s10;s11;s12;s12;s4;s5;s6;s14;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.949310 0.000000 4.786739 2.338176 0.000000 5.478186 4.140223 3.808235 0.000000 2.932416 3.711005 4.251534 2.854314 0.000000 6.517686 3.141523 3.539284 3.215401 4.795540 0.000000 4.658058 2.815305 3.133177 1.431065 2.417572 2.458585 0.000000 3.161083 2.481328 2.887800 2.427270 1.421367 3.702179 1.548563 0.000000 5.470647 2.478021 2.359463 2.355290 3.786777 1.420732 1.544052 2.551220 0.000000 2.673190 1.446179 2.902605 3.790490 2.459829 3.905456 2.549268 1.541761 3.001534 0.000000 4.926000 1.421759 1.432383 3.622209 4.146302 2.397504 2.572139 2.737946 1.551896 2.461562 0.000000 1.783047 2.387712 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7.417317 5.976849 7.722973 4.396410 4.104192 5.568628 5.336262 8.329760 7.386220 3.132518 0.000000 6.167386 3.417499 2.478646 2.329397 4.359019 2.004175 2.199461 3.191189 1.123660 3.898046 2.222094 4.961403 3.761081 7.943926 6.450758 8.727099 4.750841 4.385388 6.022724 5.739085 8.386394 8.862143 3.004166 3.151808 0.000000 2.869195 2.007284 3.929080 4.255913 2.680340 4.160178 2.946699 2.213879 3.570283 1.116530 3.213039 2.193718 4.693436 8.269597 6.917637 8.787907 4.690090 5.896313 5.916400 6.894301 9.376298 8.158687 2.864720 3.140467 4.591207 0.000000 5.795962 1.989818 2.127059 4.542372 5.210692 2.520070 3.513284 3.819884 2.247193 3.331077 1.111257 4.123267 2.662895 6.405545 4.988277 7.456617 2.812705 3.887904 4.099584 4.890143 6.979394 7.513408 4.009317 4.003053 2.781426 3.925030 0.000000 2.388076 2.757152 2.741959 4.936766 3.540555 5.446468 4.091001 2.777764 4.257580 2.202001 3.301717 1.109248 2.788637 5.736731 4.452603 5.952183 2.998470 3.543148 3.874675 4.297697 6.941634 5.330935 4.806678 2.445331 4.761680 3.131016 4.079417 0.000000 2.386589 2.585394 3.776507 5.858624 4.160202 5.700678 4.694477 3.512120 4.841375 2.189871 3.724720 1.107191 3.737346 6.229274 5.085266 6.586941 3.282295 4.806022 4.095224 5.374228 7.534973 5.773770 5.071973 3.715558 5.632867 2.557169 4.238597 1.787525 0.000000 5.205144 4.634512 4.395363 0.990418 2.400494 4.119540 1.995634 2.486883 3.225012 3.980136 4.330191 4.982758 5.711320 9.838849 8.361016 10.212210 6.688531 6.223574 7.961936 7.573345 10.579550 9.976985 2.456271 2.630408 3.267864 4.378461 5.328594 5.028540 5.991824 0.000000 2.904162 3.838041 4.858969 3.477638 0.980524 5.010312 2.830930 2.010491 4.210041 2.544804 4.522711 3.316085 5.872210 9.623448 8.239359 9.896728 6.304867 6.750096 7.519484 7.884055 10.713404 9.242878 2.728804 2.835853 4.945017 2.336874 5.507222 3.960759 4.164357 3.064596 0.000000 6.305582 2.940897 3.979690 3.663635 4.741230 0.983543 2.646080 3.749084 2.001408 3.685280 2.649746 5.113738 5.066188 9.083876 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9.400999 3.148568 2.550732 3.107675 4.881236 4.853742 3.635449 3.561797 4.818149 5.047083 4.597934 0.000000 7.778631 7.619519 7.016415 11.005351 10.059822 10.152289 9.894855 8.998204 9.274768 7.996570 7.801494 6.814266 5.722829 2.861756 3.512451 2.197553 5.034346 5.479587 3.894414 4.454697 4.247331 1.106699 10.364997 8.591132 9.427135 8.651803 7.745752 6.253802 6.275683 11.370219 9.754041 10.432990 2.588343 3.108554 2.545812 5.610867 6.344924 3.697531 4.706533 4.377560 4.955851 4.839917 1.785938 0.000000 7.820302 8.324344 7.388438 11.233662 10.222585 10.809858 10.279312 9.255677 9.764797 8.465621 8.410523 7.159551 6.176424 3.554989 4.133909 2.198593 5.872691 5.598838 4.892812 4.568272 4.750270 1.105407 10.882000 8.678191 9.772787 9.208269 8.535476 6.449756 6.820002 11.526713 9.814806 11.177136 3.789871 2.525169 2.522447 6.612521 6.224058 5.035350 4.472487 4.865124 5.682953 4.978166 1.787423 1.786796 0.000000 0.4091906 0.1241069 0.1038009 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= 259 259 260 260 260 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83151 LenC2= 13927 LenP2D= 43019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.31D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 261 261 261 261 261 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1457.84967842533 -1457.93116369753 -0.081485272199 -1458.23901387819 -0.307850180660 -1458.25693604544 -0.017922167253 -1458.27354361450 -0.016607569056 -1458.27583180268 -0.002288188179 -1458.27587682944 -0.000045026758 -1458.27588939902 -0.000012569588 -1458.27596428326 -0.000074884237 -1458.27596757924 -0.000003295976 -1458.27596624331 0.000001335933 -1458.27596832077 -0.000002077468 -1458.27596833700 -0.000000016231 -1458.27596833739 -0.000000000389 -1458.27596833747 -0.000000000072 -1458.27596833747 -0.000000000002 -1458.27596834 16 1.453326902316e+03 -7.578822756449e+03 2.590792565502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.13186182e-01 6.23662923e-01 -9.59072572e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007071500 0.041097054 0.009123560 -0.000522973 -0.003006374 -0.030710106 -0.001576627 -0.006679016 0.011986739 -0.009595856 -0.005551674 0.021654456 -0.022156428 0.014219938 0.019852881 -0.015194737 -0.025761934 -0.017380013 0.016365919 -0.002288878 0.006312931 0.007401471 -0.011681052 -0.002038216 0.009924827 -0.005581999 0.000903089 0.000971133 0.003309900 0.003077727 -0.002201799 -0.006288844 0.011922602 0.019595079 -0.020219472 -0.010590273 -0.003264553 -0.001865646 0.010276301 0.005700190 0.000662937 -0.002647727 0.010184481 0.004089195 -0.006814314 0.005453609 0.000461148 0.000611819 -0.002767200 -0.000408055 -0.008536498 0.002420243 0.000974023 0.000551798 0.001627045 -0.000003208 -0.003537161 0.005065812 -0.000751623 0.005934666 0.003034402 -0.004780927 -0.003175769 -0.001998522 0.005382854 0.003258022 0.004789450 0.004642613 -0.007620037 -0.005011403 -0.004933913 -0.013249459 0.000519520 0.014950031 -0.008122770 -0.000045733 0.005285157 0.008336863 -0.003601953 -0.003514494 0.006535206 -0.006328323 0.000416380 -0.002944161 -0.004527497 -0.000377772 0.001653401 -0.002151419 0.002541777 -0.000750161 -0.003640464 0.003194142 -0.006078015 -0.001296372 0.003906756 -0.004460336 -0.002713303 -0.001232865 0.006347051 -0.001181965 -0.001383258 0.000456830 0.000914043 -0.000405572 -0.000745466 -0.002145694 0.000599987 -0.002039155 -0.003082910 -0.001243133 0.002239755 0.002778403 0.001319482 -0.002881669 0.002205801 -0.000837780 0.003068781 0.007003995 0.001765030 -0.000535575 -0.001785808 -0.004440168 -0.003465707 -0.001531255 -0.000936434 0.006904117 -0.005086323 -0.000643922 0.000112050 0.002715589 0.000943302 -0.006653215 0.001809606 0.005056307 0.003855157 0.041097054 0.008404899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1458.30901426690 -1458.30905858237 -0.000044315469 -1458.30905820061 0.000000381754 -1458.30905904501 -0.000000844401 -1458.30905906825 -0.000000023231 -1458.30905908407 -0.000000015822 -1458.30905908474 -0.000000000677 -1458.30905908477 -0.000000000024 -1458.30905908485 -0.000000000086 -1458.30905908 9 1.452198873914e+03 -7.476571459708e+03 2.540175032915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.711675 -18.807589 -18.801262 -18.781079 -18.770781 -18.761016 -10.019706 -9.985294 -9.974143 -9.972767 -9.972541 -9.968990 -9.967438 -9.914792 -9.914465 -9.913016 -9.912796 -9.912182 -9.909979 -9.895366 -9.886363 -9.881776 -9.190243 -7.015530 -7.003100 -7.002013 -1.003786 -0.960747 -0.947106 -0.942623 -0.925348 -0.792082 -0.787581 -0.738060 -0.728701 -0.716676 -0.686010 -0.674925 -0.652891 -0.638844 -0.607572 -0.581703 -0.571699 -0.564131 -0.549073 -0.527809 -0.513399 -0.508152 -0.501744 -0.483026 -0.459175 -0.443290 -0.437652 -0.427244 -0.421735 -0.415670 -0.407213 -0.398217 -0.394246 -0.389003 -0.387509 -0.382521 -0.377734 -0.371488 -0.369666 -0.365360 -0.358159 -0.344392 -0.335514 -0.327260 -0.323879 -0.314414 -0.307469 -0.303514 -0.300638 -0.290519 -0.285547 -0.284321 -0.282234 -0.279608 -0.275947 -0.272303 -0.255641 -0.243252 -0.235590 -0.232760 -0.221040 -0.204602 -0.058620 -0.045783 -0.036103 0.012691 0.023700 0.054560 0.057959 0.070943 0.080043 0.082665 0.087070 0.090845 0.094163 0.097533 0.101911 0.105192 0.111775 0.114899 0.123530 0.125822 0.130236 0.136737 0.141477 0.147037 0.149970 0.156599 0.158971 0.162407 0.167251 0.171114 0.178042 0.180324 0.184481 0.186335 0.193557 0.195559 0.198378 0.207434 0.209821 0.216085 0.224384 0.233431 0.237377 0.246315 0.247804 0.250467 0.256034 0.259399 0.283893 0.291049 0.296167 0.300991 0.304364 0.311037 0.321825 0.325020 0.330221 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1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22404 0.97410 1.01202 1.08200 0.93013 1.79827 1.78959 1.79944 0.22790 0.22881 0.22804 0.86296 0.75009 0.87612 0.89369 0.74212 0.91423 1.13243 0.85929 0.94721 0.91801 1.25673 1.00026 1.14302 0.41081 0.20518 0.36903 1.13233 0.85932 0.93938 0.92319 0.99715 1.29171 1.14416 0.21361 0.46707 0.32346 1.13235 0.85943 0.94557 0.92550 1.13692 1.15413 1.14920 0.35040 0.40051 0.38547 1.13232 0.85950 0.93960 0.92309 1.08567 1.03766 1.32197 0.39398 0.26587 0.50538 1.13236 0.85944 0.94815 0.91569 1.26529 1.11172 1.05834 0.45507 0.39849 0.27597 1.17441 0.81403 0.74062 0.53810 0.84436 0.87177 0.84299 0.11041 0.08597 0.07213 1.17441 0.81399 0.73800 0.57525 0.79493 0.83960 0.92332 0.05646 0.05282 0.19254 1.17441 0.81397 0.74136 0.57374 0.86590 0.81649 0.87840 0.02014 0.10074 0.14823 1.17448 0.81397 0.74795 0.53338 0.87314 0.78424 0.88152 0.10459 0.03583 0.11337 1.17461 0.81381 0.76184 0.59761 0.87590 0.80059 0.79297 0.09609 0.11269 0.14824 1.17451 0.81397 0.74017 0.78943 0.88800 0.75377 0.93295 0.13174 0.11622 0.25801 1.17446 0.81400 0.77322 0.32512 0.74552 0.82640 0.95946 -0.07832 0.19815 -0.09890 1.17433 0.81407 0.72206 0.61440 0.85058 0.86141 0.90694 0.06027 0.03459 0.17687 1.17441 0.81396 0.75490 0.41004 0.90680 0.76522 0.90584 -0.14865 0.19568 -0.32041 1.17433 0.81425 0.72545 0.62239 0.90279 0.85206 0.89108 0.17150 0.05115 0.16518 1.17432 0.81409 0.74747 0.53596 0.92852 0.79274 0.91609 0.02931 0.25984 0.13496 1.17434 0.81406 0.74712 0.56936 0.92029 0.78491 0.92387 0.07820 0.24532 0.16358 1.17440 0.81398 0.74968 0.57875 0.91269 0.76624 0.93000 0.12249 0.25222 0.16345 1.17438 0.81402 0.75098 0.54796 0.91861 0.76485 0.93099 0.09998 0.24198 0.13076 1.17427 0.81430 0.72548 0.70174 0.90514 0.87792 0.91585 0.20631 0.16445 0.22771 1.17425 0.81436 0.72418 0.68854 0.91815 0.87485 0.91045 0.22201 0.14909 0.21628 0.51209 0.28523 0.51140 0.23065 0.50838 0.21401 0.51178 0.21788 0.51159 0.20341 0.50848 0.18496 0.50907 0.20505 0.47630 0.16046 0.47464 0.17093 0.48773 0.17557 0.51725 0.28109 0.51485 0.28937 0.51412 0.28638 0.51354 0.20593 0.51201 0.23433 0.51598 0.24933 0.51639 0.24921 0.51101 0.27623 0.51058 0.26156 0.51125 0.27765 0.51016 0.26124 0.51055 0.28410 0.51107 0.27379 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 Cl O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.077368 -0.241951 -0.291377 -0.439470 -0.465017 -0.420519 -0.094781 -0.161320 -0.133367 -0.062460 -0.174347 -0.598759 0.360898 -0.215503 0.542223 -0.370181 -0.333307 -0.421062 -0.463899 -0.374499 -0.713169 -0.692179 0.202677 0.257950 0.277613 0.270335 0.285001 0.306560 0.285882 0.363249 0.354425 0.336697 0.201662 0.195775 0.199504 0.280530 0.253665 0.234685 0.234400 0.212757 0.227858 0.211103 0.228599 0.205348 0.215137 0.00000 1.13493135e+00 9.10597997e-01 -5.08729166e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8847 2.3145 -1.2931 3.9180 -137.4958 -154.7074 -131.8912 -9.0023 5.5024 0.9889 3.8690 -13.3426 9.4736 -9.0023 5.5024 0.9889 147.8024 -107.1556 27.2472 58.9584 4.8486 -14.2221 18.1210 -44.1622 8.2753 -18.0752 -10070.2133 -2870.6074 -708.5069 -89.8264 -85.9544 -32.8969 -100.7067 -130.7716 -74.8508 -2308.2252 -1706.9373 -540.9159 65.8335 -50.0405 30.9043 0 -1458.3090591 5.416E-9 2.517E-5 2.8765077,-9.9199071,7.0433994,-6.6930174,4.0908784,0.7352292 C01 [X(C16H23Cl1O5)] 1.1349314 0.910598 -0.5087292 @ -0.000001737 -0.000014634 -0.000010312 0.000011726 -0.000097564 0.000022294 0.000044986 -0.000049353 0.000000492 0.000027615 0.000029497 0.000013757 -0.000111218 0.000045238 -0.000016829 0.000013930 -0.000014262 -0.000012421 -0.000027915 -0.000013228 0.000033175 0.000121509 -0.000042864 -0.000003561 0.000006182 -0.000013812 -0.000001885 -0.000042334 0.000018558 0.000001983 -0.000050309 0.000085651 -0.000023982 -0.000016084 0.000033590 0.000014117 -0.000062446 0.000037443 -0.000016858 0.000022773 -0.000010940 0.000009116 -0.000019715 0.000008327 -0.000016333 -0.000014626 0.000002655 -0.000000238 0.000000341 -0.000022527 0.000008991 0.000031535 0.000021606 0.000016532 0.000024328 -0.000017807 0.000008375 -0.000010220 -0.000008635 0.000009498 -0.000010113 0.000020297 0.000000508 0.000009037 0.000004456 -0.000008045 -0.000007328 0.000030886 -0.000000237 0.000011689 0.000021612 -0.000012756 -0.000008733 0.000003575 0.000020254 0.000011785 0.000008224 0.000004747 -0.000010213 -0.000031698 0.000022730 0.000013755 0.000012518 -0.000008134 0.000009459 -0.000026276 -0.000017470 0.000002412 -0.000028744 -0.000026715 0.000015869 -0.000000349 0.000007368 -0.000009428 -0.000012123 0.000000495 0.000000556 -0.000006175 -0.000003440 0.000004849 0.000005664 -0.000000864 -0.000001267 0.000000231 -0.000002841 0.000018939 0.000004116 0.000005776 -0.000006216 0.000009391 0.000000188 -0.000002761 -0.000003713 0.000001408 0.000004986 0.000008127 -0.000000937 0.000002457 -0.000001189 0.000004448 -0.000000495 -0.000004639 0.000003494 0.000000217 0.000001654 0.000004439 0.000004343 0.000000118 -0.000008040 0.000000068 0.000000980 -0.000010659 -0.000002185 0.000006117 -0.000011627 307.6211999999998 AuxInfo=1/0/N:22,21,16,19,20,17,18,12,14,15,13,10,8,7,9,11,1,5,4,6,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:45ClOOOOOCCCCCCC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s6s7;s2s8;s2s3s9;s1s10;s3;;s14;s14;s13;s13;s15s17;s15s18;s14;s16;s7;s8;s9;s10;s11;s12;s12;s4;s5;s6;s14;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000191772 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H23ClO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.6211999999998 0 1 AuxInfo=1/0/N:22,21,16,19,20,17,18,12,14,15,13,10,8,7,9,11,1,5,4,6,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:45ClOOOOOCCCCCCC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s6s7;s2s8;s2s3s9;s1s10;s3;;s14;s14;s13;s13;s15s17;s15s18;s14;s16;s7;s8;s9;s10;s11;s12;s12;s4;s5;s6;s14;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9893.inp" -scrdir="/scratch/" chk=000191772-Freq.chk nprocshared=4 mem=3GB #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 000191772 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 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000272 0.000073 0.077009 0.025578 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.162890e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2025.8884650828 274 632 274 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.6211999999998 AuxInfo=1/0/N:22,21,16,19,20,17,18,12,14,15,13,10,8,7,9,11,1,5,4,6,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:45ClOOOOOCCCCCCC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s6s7;s2s8;s2s3s9;s1s10;s3;;s14;s14;s13;s13;s15s17;s15s18;s14;s16;s7;s8;s9;s10;s11;s12;s12;s4;s5;s6;s14;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.141328 0.000000 4.812395 2.431463 0.000000 5.625708 4.193403 4.204750 0.000000 3.239204 3.752725 4.493641 2.739240 0.000000 6.830926 3.299018 3.599567 3.161636 4.848124 0.000000 4.802670 2.765325 3.280815 1.454674 2.375361 2.500603 0.000000 3.291760 2.526259 3.046355 2.460896 1.469896 3.803685 1.542004 0.000000 5.576552 2.511510 2.427648 2.433674 3.771281 1.464465 1.538589 2.545185 0.000000 2.824690 1.497598 2.975875 3.817071 2.496161 4.115308 2.529605 1.548646 3.038919 0.000000 5.021630 1.467742 1.461679 3.754337 4.195586 2.463942 2.549652 2.764815 1.551712 2.496865 0.000000 1.908191 2.418671 3.212611 5.028095 3.356503 5.407198 3.883393 2.596644 4.215784 1.533336 3.321699 0.000000 5.295107 3.153915 1.423946 5.628474 5.688500 4.701257 4.657973 4.277369 3.735448 3.851502 2.476207 3.620669 0.000000 8.321737 7.019573 5.797393 9.997079 9.781273 8.747991 9.013410 8.476800 8.034605 7.737300 6.676999 6.936898 4.376919 0.000000 7.094397 5.580635 4.267163 8.468217 8.311972 7.294206 7.486809 6.979580 6.521603 6.300656 5.176188 5.605825 2.846276 1.530780 0.000000 8.349601 7.816181 6.555057 10.666447 10.180019 9.805468 9.734940 8.992285 8.924317 8.285756 7.585897 7.255336 5.188979 1.557296 2.568169 0.000000 5.641770 3.185247 2.506947 6.529329 6.369262 5.144231 5.358989 4.989054 4.428706 4.147039 2.933297 3.835611 1.413068 3.879113 2.475498 4.872424 0.000000 5.923447 4.489394 2.396683 6.359669 6.493200 5.754181 5.619914 5.160688 4.731979 4.964816 3.720368 4.520586 1.413260 3.872104 2.467798 4.480419 2.454280 0.000000 6.549152 4.546269 3.771807 7.900450 7.666158 6.469422 6.761932 6.320287 5.807959 5.434979 4.337313 4.878131 2.434445 2.567529 1.415614 3.677575 1.414944 2.813420 0.000000 6.784585 5.526709 3.699842 7.758436 7.762578 6.958407 6.964696 6.450482 6.038239 6.071129 4.897406 5.422977 2.437906 2.571834 1.421662 3.156644 2.826010 1.408001 2.427846 0.000000 9.599097 7.954344 6.491802 10.618229 10.751403 9.183971 9.739761 9.384590 8.602611 8.787961 7.375417 8.145969 5.129976 1.552806 2.541247 2.557937 4.792262 4.465181 3.599896 3.172689 0.000000 7.474158 7.492967 6.587926 10.562690 9.688733 9.913034 9.552575 8.627345 8.942884 7.782596 7.543414 6.574243 5.308123 2.597430 3.130361 1.543175 4.882840 4.836396 3.825827 3.772686 3.951844 0.000000 5.073643 2.854973 4.063316 2.120497 2.601094 2.596396 1.116565 2.146639 2.178688 2.683249 3.027051 4.194864 5.346742 9.610923 8.105448 10.384739 5.814986 6.451183 7.226780 7.738745 10.385649 10.126092 0.000000 3.344206 3.020447 2.626835 2.741380 2.129512 4.207156 2.183451 1.108473 2.779696 2.200236 2.895173 2.699479 3.822207 7.966129 6.477957 8.390317 4.778610 4.451242 6.027554 5.769680 8.826335 8.101055 3.076855 0.000000 6.035686 3.386660 2.429889 2.482400 4.227460 2.048087 2.168052 3.038110 1.100961 3.795118 2.172567 4.764788 3.728542 7.972720 6.471505 8.828551 4.684861 4.435947 5.977155 5.785072 8.405522 8.984424 3.047584 2.892477 0.000000 3.013898 2.075497 4.022547 4.189291 2.558016 4.505395 2.930832 2.169415 3.680446 1.105314 3.306379 2.180305 4.859419 8.588147 7.196495 9.140327 4.968630 6.027646 6.221782 7.082745 9.686071 8.536701 2.659438 3.071588 4.570493 0.000000 5.944119 2.040985 2.123686 4.590310 5.228391 2.472725 3.426209 3.831897 2.187257 3.390712 1.104198 4.137785 2.645165 6.413898 4.988322 7.505119 2.724636 3.925045 4.032828 4.916310 6.995812 7.582801 3.719056 3.996150 2.743560 4.055999 0.000000 2.441445 2.765338 2.623333 5.119144 3.820927 5.479245 4.096641 2.858982 4.179469 2.203274 3.208101 1.098041 2.864650 6.170461 4.815398 6.437632 3.334513 3.549253 4.302312 4.464903 7.330218 5.872243 4.651482 2.531600 4.498873 3.111518 4.027027 0.000000 2.436780 2.659269 3.799365 5.944791 4.267576 5.914292 4.687369 3.549040 4.883745 2.192768 3.776694 1.098467 3.899222 6.679123 5.465320 7.008739 3.711216 4.873821 4.591025 5.559423 7.983929 6.201884 4.831224 3.760011 5.530414 2.513215 4.367919 1.816322 0.000000 5.334581 4.624321 4.823392 0.994761 2.219045 4.051580 1.981105 2.503791 3.277085 3.938161 4.435294 5.076573 6.226774 10.567827 9.044121 11.134396 7.117061 6.932551 8.481252 8.323915 11.277166 10.919897 2.424415 2.854002 3.399108 4.166175 5.350457 5.267044 6.026102 0.000000 2.480111 4.142540 4.812035 3.643240 0.993218 5.702982 3.259221 2.022513 4.532590 2.708361 4.715994 3.110687 5.858117 9.719298 8.304081 9.974156 6.515225 6.568378 7.721119 7.759275 10.778309 9.368071 3.517504 2.394181 4.942435 2.769567 5.770459 3.589588 4.013177 3.086852 0.000000 6.767725 3.212060 4.148199 3.392611 4.745306 0.991561 2.575476 3.861140 2.020512 3.995197 2.817226 5.399191 5.221775 9.226707 7.784463 10.281298 5.483775 6.396346 6.826756 7.570307 9.759458 10.275035 2.234801 4.496766 2.865627 4.142649 2.815359 5.664453 5.812308 4.138209 5.617649 0.000000 8.558090 7.113807 6.241977 10.431874 10.113624 8.985944 9.340848 8.817602 8.368368 7.912821 6.929164 7.123362 4.828907 1.110039 2.144596 2.162580 4.017746 4.612276 2.603817 3.454722 2.166271 2.777174 9.827192 8.428686 8.436807 8.663182 6.567876 6.493325 6.704179 11.000409 10.056238 9.369005 0.000000 8.297275 7.953565 6.418028 10.413596 10.016192 9.781883 9.606797 8.852610 8.821375 8.323568 7.597470 7.301013 5.132662 2.188839 2.815933 1.108977 5.121115 4.168588 4.113720 2.869056 2.826947 2.182327 10.351925 8.137522 8.603158 9.251185 7.616789 6.377899 7.214952 10.867991 9.799861 10.333600 3.082569 0.000000 9.402016 8.854274 7.617840 11.749895 11.285276 10.795064 10.815670 10.094251 9.965665 9.363630 8.620060 8.328483 6.234635 2.174856 3.503687 1.108659 5.849547 5.514248 4.569973 4.147155 2.700057 2.180841 11.453569 9.496960 9.860472 10.197960 8.475159 7.532747 8.033250 12.232544 11.073783 11.273030 2.512650 1.773126 0.000000 5.510151 2.557879 2.787251 6.346243 6.097435 4.743444 5.044666 4.764195 4.188510 3.716183 2.651775 3.626963 2.187781 4.747066 3.460125 5.762053 1.093826 3.450000 2.180070 3.919352 5.680938 5.620658 5.301563 4.802723 4.687958 4.361454 2.316225 3.443782 3.351772 6.916001 6.303606 4.903120 4.687323 6.110519 6.702130 0.000000 6.023584 4.905896 2.572685 5.993970 6.308579 5.805727 5.489298 5.056415 4.694552 5.184476 4.002245 4.830467 2.166341 4.758794 3.465351 5.203451 3.436744 1.094493 3.907712 2.188485 5.199766 5.590749 6.442217 4.188356 4.184527 6.285592 4.378191 3.812347 5.386091 6.542688 6.393194 6.532307 5.593430 4.692379 6.213128 4.343679 0.000000 7.077940 5.007637 4.667182 8.670216 8.330739 7.034707 7.445026 7.022951 6.509723 5.969157 4.998271 5.412830 3.424506 2.765928 2.172916 3.911926 2.168536 3.910369 1.096988 3.424892 3.821414 3.940427 7.780592 6.853684 6.798651 6.618299 4.565511 5.002826 4.921943 9.241714 8.377852 7.282244 2.336219 4.591497 4.639234 2.493371 5.004621 0.000000 7.465840 6.532813 4.557167 8.430386 8.485376 7.815401 7.765358 7.227268 6.866025 6.976999 5.844060 6.271859 3.424749 2.781774 2.184969 3.004238 3.922256 2.160897 3.427715 1.096360 3.075639 3.862063 8.609502 6.440758 6.485802 8.014984 5.906966 5.252022 6.466641 8.975861 8.438712 8.486663 3.837814 2.371888 3.877730 5.015603 2.506922 4.340029 0.000000 10.488703 8.960127 7.575713 11.717070 11.788001 10.250793 10.821709 10.436144 9.691638 9.788294 8.439661 9.083293 6.198236 2.201347 3.503477 2.789776 5.778755 5.533383 4.501659 4.199598 1.106021 4.200182 11.448633 9.882465 9.509347 10.659396 8.035908 8.285970 8.854179 12.367226 11.781813 10.806234 2.505383 3.176387 2.468458 6.617033 6.250559 4.539757 3.994766 0.000000 9.823705 7.711756 6.331946 10.384008 10.714591 8.667342 9.489829 9.297795 8.246678 8.698022 7.056806 8.231419 5.029208 2.207720 2.780483 3.527671 4.603734 4.562324 3.512742 3.474616 1.104728 4.786623 10.083366 8.817348 8.073617 9.568279 6.534618 7.478880 8.066927 11.108294 10.837874 9.238467 2.524388 3.841807 3.725305 5.394963 5.333723 3.660755 3.595385 1.792344 0.000000 9.639552 8.144422 6.403669 10.414618 10.666945 9.187263 9.664261 9.315933 8.536482 8.890742 7.431819 8.263286 5.122930 2.206297 2.834096 2.834286 5.090379 4.203395 4.084513 2.937364 1.106215 4.308380 10.404993 8.652703 8.204888 9.858532 7.147908 7.354837 8.241734 11.071218 10.694082 9.846715 3.098509 2.653277 3.055438 6.077941 4.737817 4.546440 2.508356 1.787288 1.784952 0.000000 6.384189 6.540293 5.679411 9.553074 8.597929 9.058419 8.544694 7.565473 8.021881 6.736075 6.643827 5.496967 4.486178 2.873773 2.821613 2.198812 4.157249 4.111384 3.341880 3.289154 4.332310 1.105025 9.121402 7.045056 8.091980 7.500335 6.787440 4.784996 5.173918 9.874166 8.264774 9.400998 3.148569 2.550733 3.107676 4.881235 4.853742 3.635449 3.561797 4.818150 5.047083 4.597934 0.000000 7.778631 7.619519 7.016414 11.005352 10.059823 10.152289 9.894855 8.998204 9.274769 7.996570 7.801495 6.814267 5.722829 2.861756 3.512451 2.197553 5.034347 5.479587 3.894414 4.454697 4.247331 1.106699 10.364997 8.591133 9.427136 8.651804 7.745752 6.253802 6.275683 11.370220 9.754042 10.432990 2.588343 3.108554 2.545812 5.610868 6.344925 3.697531 4.706533 4.377561 4.955850 4.839917 1.785938 0.000000 7.820302 8.324345 7.388438 11.233662 10.222585 10.809858 10.279312 9.255677 9.764797 8.465621 8.410524 7.159551 6.176423 3.554989 4.133909 2.198593 5.872691 5.598838 4.892813 4.568272 4.750271 1.105408 10.881999 8.678191 9.772787 9.208269 8.535476 6.449756 6.820001 11.526713 9.814807 11.177136 3.789871 2.525170 2.522447 6.612521 6.224059 5.035351 4.472488 4.865125 5.682953 4.978165 1.787424 1.786796 0.000000 C16H23ClO5 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 0 307.6211999999998 AuxInfo=1/0/N:22,21,16,19,20,17,18,12,14,15,13,10,8,7,9,11,1,5,4,6,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:45ClOOOOOCCCCCCC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s6s7;s2s8;s2s3s9;s1s10;s3;;s14;s14;s13;s13;s15s17;s15s18;s14;s16;s7;s8;s9;s10;s11;s12;s12;s4;s5;s6;s14;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4091906 0.1241069 0.1038009 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= 16653 NPrTT= 83151 LenC2= 13927 LenP2D= 43019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.31D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 261 261 261 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1457.90499951205 -1457.96841330077 -0.063413788722 -1458.26587170009 -0.297458399311 -1458.28867746776 -0.022805767670 -1458.30611616166 -0.017438693904 -1458.30890257675 -0.002786415094 -1458.30896198939 -0.000059412635 -1458.30897709250 -0.000015103116 -1458.30901579883 -0.000038706322 -1458.30901959870 -0.000003799873 -1458.30901780463 0.000001794065 -1458.30902058733 -0.000002782695 -1458.30902062110 -0.000000033767 -1458.30902062145 -0.000000000350 -1458.30902062155 -0.000000000106 -1458.30902062156 -0.000000000008 -1458.30902062 16 1.452198827594e+03 -7.476571277509e+03 2.540174964210e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652456 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.20D+02 1.07D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 7.81D+01 1.97D+00. 135 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 2.14D-01 3.97D-02. 135 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 9.57D-05 1.26D-03. 88 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.01D-08 7.42D-06. 3 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 1.63D-12 1.07D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 7.55D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 634 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.519 -1.102 178.412 -1.562 -3.206 162.706 382.915 -0.167 274.463 -7.027 -9.427 334.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6311.700S 2017-10-19T21:49:46.000+02:00 -100.71168 -18.80761 -18.80128 -18.78107 -18.77078 -18.76101 -10.01971 -9.98529 -9.97414 -9.97277 -9.97254 -9.96899 -9.96743 -9.91480 -9.91446 -9.91302 -9.91279 -9.91218 -9.90998 -9.89537 -9.88636 -9.88178 -9.19025 -7.01553 -7.00310 -7.00202 -1.00379 -0.96074 -0.94711 -0.94262 -0.92534 -0.79208 -0.78758 -0.73806 -0.72869 -0.71668 -0.68601 -0.67493 -0.65289 -0.63884 -0.60757 -0.58170 -0.57170 -0.56413 -0.54908 -0.52781 -0.51340 -0.50815 -0.50174 -0.48302 -0.45918 -0.44329 -0.43765 -0.42724 -0.42173 -0.41567 -0.40721 -0.39822 -0.39425 -0.38901 -0.38751 -0.38252 -0.37774 -0.37149 -0.36967 -0.36536 -0.35816 -0.34440 -0.33552 -0.32726 -0.32388 -0.31442 -0.30747 -0.30351 -0.30064 -0.29052 -0.28555 -0.28432 -0.28224 -0.27961 -0.27594 -0.27230 -0.25565 -0.24325 -0.23558 -0.23276 -0.22104 -0.20460 -0.05862 -0.04578 -0.03610 0.01270 0.02370 0.05456 0.05796 0.07094 0.08004 0.08266 0.08707 0.09084 0.09416 0.09755 0.10192 0.10519 0.11177 0.11490 0.12353 0.12582 0.13024 0.13674 0.14148 0.14704 0.14997 0.15660 0.15897 0.16240 0.16725 0.17111 0.17805 0.18032 0.18448 0.18632 0.19355 0.19556 0.19839 0.20742 0.20982 0.21609 0.22439 0.23343 0.23736 0.24631 0.24781 0.25046 0.25603 0.25940 0.28389 0.29105 0.29617 0.30101 0.30436 0.31104 0.32183 0.32502 0.33023 0.33212 0.33950 0.34877 0.35674 0.36190 0.36700 0.36963 0.37583 0.38203 0.38740 0.39571 0.40114 0.40450 0.40832 0.41715 0.42540 0.43329 0.43909 0.44565 0.45281 0.45652 0.46475 0.46778 0.47204 0.48652 0.48958 0.50606 0.51608 0.51973 0.53343 0.55102 0.57003 0.58324 0.59244 0.60329 0.61499 0.62723 0.63479 0.64416 0.66027 0.67330 0.67895 0.69843 0.71886 0.72604 0.74073 0.76473 0.78033 0.78580 0.79430 0.81431 0.82428 0.84726 0.86351 0.86847 0.87708 0.89288 0.89912 0.90426 0.92726 0.93463 0.93811 0.94601 0.94739 0.96825 0.98142 0.99624 1.00045 1.01018 1.02279 1.03153 1.04329 1.04928 1.06223 1.07605 1.08417 1.09544 1.11077 1.11472 1.12414 1.13189 1.13988 1.14786 1.16907 1.18055 1.19998 1.20386 1.22455 1.22815 1.24855 1.28364 1.31879 1.32750 1.36596 1.37399 1.42751 1.47743 1.51213 1.66219 1.69962 1.73045 1.81458 1.92595 5.88219 5.90364 5.93401 8.67021 22.30924 22.39445 22.48843 22.50937 22.54978 22.55887 22.57391 22.58773 22.60949 22.61343 22.64105 22.65602 22.66034 22.68568 22.72078 22.78192 41.47315 41.50932 41.51412 41.56245 41.60447 217.54670 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 Cl O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.077337 -0.241936 -0.291376 -0.439474 -0.465023 -0.420568 -0.094758 -0.161464 -0.133182 -0.062365 -0.174347 -0.598818 0.360882 -0.215532 0.542161 -0.370214 -0.333197 -0.421134 -0.463836 -0.374451 -0.713125 -0.692177 0.202643 0.258006 0.277548 0.270322 0.284953 0.306594 0.285880 0.363247 0.354422 0.336694 0.201651 0.195777 0.199533 0.280498 0.253681 0.234659 0.234366 0.212739 0.227861 0.211105 0.228602 0.205353 0.215139 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 Cl O O O O O C C C C C C C C C C C C C C C C -0.077337 -0.241936 -0.291376 -0.076228 -0.110601 -0.083874 0.107885 0.096543 0.144367 0.207957 0.110606 -0.006344 0.360882 -0.013881 0.542161 0.025095 -0.052699 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109.2317 132.6029 148.3167 165.7512 182.4469 201.7878 215.9355 237.9586 239.2087 240.5866 258.2114 276.9089 285.1733 303.3052 344.3494 361.1542 370.1119 388.5588 412.3991 426.1233 438.7617 442.1772 458.7709 476.6016 484.2910 498.7649 532.9668 551.1046 572.5475 606.8379 641.6805 665.3177 685.3723 722.3026 735.6239 787.4283 804.4881 828.4975 837.7529 850.9891 856.1650 860.6482 914.0918 940.1078 946.9206 956.8746 964.9783 971.7861 993.3439 995.5798 1007.2355 1012.3818 1028.6697 1028.7407 1041.3094 1066.7355 1068.5385 1100.2270 1105.5997 1115.0311 1123.3445 1141.4514 1152.0107 1172.5733 1183.4298 1199.4601 1216.2705 1227.1669 1247.6166 1251.5057 1264.0393 1268.9607 1274.9660 1281.4454 1298.4251 1299.9157 1310.3726 1327.9697 1331.4697 1332.3300 1338.9357 1358.0250 1363.6782 1383.7697 1385.2808 1387.3650 1390.4757 1401.2368 1415.7948 1448.9648 1464.0117 1473.9066 1475.8263 1477.5457 1483.5842 1496.2744 1587.1999 1617.5477 2911.1128 2965.4534 2972.8717 2974.8460 2976.2939 3005.7711 3021.5214 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