Gaussian 09 GINC-KIMIK2030 CBGUSER 000088574 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 286.22279999999984 0 1 AuxInfo=1/0/N:12,13,23,22,20,21,18,19,16,17,14,15,6,5,11,10,8,7,9,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:44ONNN2CCC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1;s4s7;s1s3s4;s7;s8;s2;s2;s10;s10;s11;s11;s14;s15;s16;s17;s18s19;s20s21;s5;s5;s6;s6;s3;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23874.inp" -scrdir="/scratch/" chk=000088574.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088574 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 7 9 5 12 13 6 9 28 8 9 6 24 25 26 27 8 10 11 14 15 16 17 29 30 31 32 33 34 18 35 19 36 20 37 21 38 22 39 22 40 23 41 23 42 43 44 1.3621 1.3561 1.4625 1.4625 1.4624 1.4436 1.3647 1.0168 1.3715 1.3064 1.5233 1.098 1.0988 1.0939 1.0969 1.3727 1.4343 1.43 1.399 1.3991 1.398 1.3978 1.0943 1.0962 1.0972 1.0958 1.0961 1.0957 1.3949 1.0823 1.3948 1.0876 1.3949 1.0877 1.395 1.0877 1.3948 1.0862 1.3949 1.0862 1.3948 1.086 1.3948 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 12 6 6 9 8 2 2 2 6 6 24 3 3 3 5 5 26 1 1 8 4 4 7 1 1 3 7 7 14 8 8 16 2 2 2 29 29 30 2 2 2 32 32 33 10 10 18 10 10 19 11 11 20 11 11 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 12 13 13 9 28 28 9 6 24 25 24 25 25 5 26 27 26 27 27 8 10 10 7 11 11 3 4 4 14 15 15 16 17 17 29 30 31 30 31 31 32 33 34 33 34 34 18 35 35 19 36 36 20 37 37 21 38 38 22 39 39 22 40 40 23 41 41 23 42 42 19 43 43 21 44 44 103.0758 110.447 110.4618 110.4568 124.192 117.1511 118.6568 102.6795 110.3769 109.6476 111.1377 108.7765 110.0271 106.7816 109.6225 106.803 109.8923 112.1128 110.2089 108.1262 107.9271 115.8464 136.2265 110.0272 124.0516 125.9213 115.215 116.2904 128.4945 120.2982 120.2986 119.4032 120.2475 120.1926 119.56 111.9708 112.637 110.295 109.5066 104.593 107.4383 110.6264 112.2045 110.5912 108.3576 106.506 108.3505 120.295 122.5477 117.1238 120.2949 121.3098 118.3938 120.2202 120.7707 119.009 120.2196 120.7613 119.019 120.0116 120.0254 119.9612 120.0089 120.0137 119.9774 120.0023 120.0056 119.9921 120.0008 120.0044 119.9948 119.9864 120.0133 120.0002 119.9971 120.0017 120.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 12 12 12 13 13 13 5 5 5 13 13 13 5 5 5 12 12 12 9 9 9 28 28 28 6 6 28 28 9 9 8 8 2 2 2 24 24 24 25 25 25 1 1 10 10 1 1 8 8 4 4 7 7 7 7 15 15 7 7 14 14 8 8 17 17 8 8 16 16 10 10 35 35 10 10 36 36 11 11 37 37 11 11 38 38 14 14 39 39 15 15 40 40 16 16 41 41 17 17 42 42 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 9 9 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 9 9 9 9 8 8 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 8 10 3 4 6 24 25 6 24 25 29 30 31 29 30 31 32 33 34 32 33 34 5 26 27 5 26 27 1 4 1 4 7 11 1 3 3 26 27 3 26 27 3 26 27 4 11 4 11 14 15 14 15 16 17 16 17 18 35 18 35 19 36 19 36 20 37 20 37 21 38 21 38 22 39 22 39 22 40 22 40 23 41 23 41 23 42 23 42 19 43 19 43 18 43 18 43 21 44 21 44 20 44 20 44 -0.0012 179.9962 -179.9957 -0.0043 -58.3727 -178.1877 63.9906 179.1318 59.3168 -58.505 73.9427 -49.9996 -170.0262 -163.5588 72.4988 -47.5277 -176.6358 62.2253 -58.8797 60.8744 -60.2645 178.6304 178.6803 -59.6431 57.4138 -1.4238 120.2528 -122.6903 179.9893 -0.0009 0.0948 -179.8953 -0.008 179.9963 0.0077 179.9977 178.8337 60.4005 -60.0909 -60.8272 -179.2604 60.2483 55.8205 -62.6128 176.8959 0.0058 -179.9985 -179.9907 0.005 149.9911 -30.0142 -30.0126 149.9821 -90.0063 89.9887 89.9986 -90.0064 179.9778 -2.1915 -0.017 177.8138 -179.9842 -0.4407 0.0106 179.5541 179.9906 0.1221 -0.0045 -179.873 -179.9909 0.0076 0.0042 -179.9973 0.0141 179.5297 -177.9314 1.5842 -0.0012 179.9139 -179.5579 0.3572 0.0057 -179.986 179.8766 -0.1152 -0.0052 -179.998 179.9963 0.0035 -0.0046 179.9057 -179.5206 0.3898 -0.0018 -179.9122 -179.917 0.1727 -0.0067 179.9993 179.9851 -0.0089 0.0064 -179.9996 179.9992 -0.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 264 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 13279 LenP2D= 41080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.97D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00173 0.00350 0.00379 0.00412 0.00736 0.00852 0.00913 0.01855 0.01969 0.02018 0.02113 0.02126 0.02133 0.02136 0.02146 0.02151 0.02153 0.02156 0.02157 0.02157 0.02158 0.02160 0.02160 0.02166 0.02175 0.02186 0.02268 0.02398 0.02432 0.02735 0.02869 0.03906 0.04733 0.05041 0.05660 0.05747 0.07079 0.07127 0.07488 0.07551 0.09151 0.10043 0.12434 0.13972 0.15429 0.15828 0.15908 0.15977 0.15998 0.15999 0.16000 0.16002 0.16007 0.16012 0.16022 0.16049 0.16074 0.16151 0.16165 0.16288 0.16503 0.17930 0.19138 0.19404 0.21929 0.21999 0.22001 0.22045 0.22360 0.22858 0.23481 0.23943 0.24542 0.24731 0.25340 0.25665 0.26951 0.29541 0.30697 0.33819 0.33894 0.33958 0.34063 0.34144 0.34151 0.34191 0.34318 0.34613 0.34953 0.35086 0.35164 0.35248 0.35259 0.35266 0.35272 0.35278 0.35340 0.35401 0.35573 0.36003 0.36797 0.37018 0.38518 0.40172 0.40517 0.41762 0.42114 0.42202 0.42445 0.42572 0.43462 0.44714 0.45949 0.46198 0.46301 0.46421 0.46493 0.46586 0.46692 0.49181 0.50331 0.51203 0.53807 0.54866 0.62405 RFO step: Lambda=-2.58582250D-08. 1 2 3 0.00153812 0.00000107 0.00000000 0.00000057 0.00000024 0.00000024 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 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 2.73745 2.66154 2.79744 2.79563 2.79107 2.78174 2.58101 1.92458 2.69805 2.51570 2.93041 2.09083 2.11136 2.08480 2.08553 2.64242 2.76192 2.78830 2.69376 2.69428 2.68793 2.68794 2.08398 2.11432 2.08777 2.08871 2.11592 2.08734 2.66318 2.06808 2.66412 2.06833 2.66527 2.06805 2.66561 2.06895 2.67494 2.07089 2.67347 2.07095 2.67359 2.07104 2.67445 2.07102 2.07019 2.07073 1.81923 1.97114 1.97882 1.94839 2.11607 2.10599 2.05743 1.83418 1.93486 1.89367 1.96422 1.89918 1.89650 1.87349 1.96861 1.88233 1.90394 1.91749 1.90736 1.88206 1.85764 2.00695 2.41627 1.92148 2.06936 2.29108 2.04195 1.99169 2.24950 2.12011 2.09550 2.06701 2.07441 2.13707 2.07063 1.92915 1.96881 1.91170 1.87817 1.88355 1.89004 1.91006 1.98221 1.91807 1.88021 1.88313 1.88733 2.10420 2.08969 2.08907 2.10659 2.07863 2.09797 2.10618 2.06680 2.11017 2.10396 2.09165 2.08729 2.10452 2.08403 2.09453 2.10196 2.08676 2.09446 2.09958 2.08942 2.09418 2.10149 2.08681 2.09482 2.08185 2.10023 2.10106 2.08416 2.10020 2.09878 0.02741 -3.05461 3.11849 -0.01394 -1.39063 2.80802 0.73748 2.65418 0.56965 -1.50090 0.92554 -1.17805 2.99868 -3.10353 1.07606 -1.03040 -3.03549 1.14603 -0.97056 0.99764 -1.10403 3.06257 -1.46350 0.65711 2.69680 1.58384 -2.57873 -0.53904 3.09211 -0.06023 0.04222 -3.11012 0.02365 -3.06989 -0.00526 -3.13636 3.06447 0.96390 -1.09776 -1.13749 3.04513 0.98346 0.89724 -1.20333 3.01819 -0.03217 3.05326 3.02799 -0.16977 2.64176 -0.46293 -0.41365 2.76485 -0.48049 2.61047 2.72117 -0.47106 -3.12841 -0.00985 -0.02314 3.09542 3.12373 -0.01764 0.01793 -3.12344 3.12189 -0.01115 0.02898 -3.10405 -3.11629 -0.00042 -0.02522 3.09064 0.01111 3.13753 -3.10746 0.01896 -0.00059 3.13852 3.14077 -0.00330 -0.01226 3.13384 3.12056 -0.01652 0.00476 3.13446 -3.11116 0.01854 0.00660 3.13880 -3.11973 0.01247 -0.01183 3.13916 3.13226 0.00006 -0.00868 -3.13939 3.12840 -0.00232 0.01241 -3.14006 -3.11724 0.01348 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00013 -0.00002 0.00007 0.00004 0.00003 0.00012 0.00009 0.00031 0.00026 0.00031 0.00026 0.00021 0.00025 0.00012 0.00009 0.00014 0.00012 0.00009 0.00013 -0.00004 0.00002 -0.00001 0.00063 0.00069 0.00066 0.00029 0.00041 -0.00036 -0.00025 -0.00020 -0.00012 0.00021 0.00010 -0.00009 -0.00016 -0.00017 -0.00013 -0.00020 -0.00021 -0.00014 -0.00021 -0.00023 0.00012 0.00003 0.00023 0.00014 -0.00010 -0.00010 -0.00022 -0.00022 -0.00016 -0.00014 -0.00006 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00005 0.00001 0.00007 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00007 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 0.00006 0.00002 0.00000 -0.00005 -0.00005 0.00002 -0.00002 -0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 0.00004 -0.00010 0.00000 0.00004 0.00001 0.00000 0.00004 -0.00001 0.00002 -0.00011 -0.00002 0.00007 -0.00009 0.00027 -0.00014 0.00001 0.00005 -0.00012 0.00000 -0.00009 0.00010 0.00001 -0.00005 0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00008 -0.00003 0.00001 0.00000 -0.00004 -0.00002 0.00003 0.00003 0.00002 -0.00003 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00006 0.00002 -0.00010 -0.00061 -0.00050 -0.00059 -0.00056 -0.00045 -0.00055 -0.00015 -0.00018 -0.00015 -0.00014 -0.00017 -0.00013 0.00017 0.00017 0.00018 0.00014 0.00014 0.00015 0.00163 0.00178 0.00171 0.00222 0.00237 0.00230 0.00048 0.00062 -0.00010 0.00004 -0.00013 -0.00007 0.00015 0.00001 -0.00048 -0.00078 -0.00067 -0.00053 -0.00083 -0.00072 -0.00051 -0.00081 -0.00070 0.00007 0.00000 0.00017 0.00009 -0.00013 -0.00006 -0.00023 -0.00016 0.00025 0.00018 0.00033 0.00026 0.00007 0.00000 0.00000 -0.00007 -0.00006 -0.00006 0.00001 0.00001 -0.00003 -0.00003 0.00004 0.00004 0.00005 0.00003 -0.00003 -0.00004 -0.00001 -0.00001 0.00007 0.00006 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 2.73752 2.66156 2.79744 2.79558 2.79102 2.78176 2.58099 1.92456 2.69806 2.51566 2.93041 2.09082 2.11134 2.08484 2.08552 2.64241 2.76193 2.78831 2.69376 2.69426 2.68793 2.68794 2.08396 2.11431 2.08778 2.08872 2.11593 2.08734 2.66317 2.06808 2.66413 2.06833 2.66527 2.06805 2.66560 2.06895 2.67495 2.07088 2.67346 2.07095 2.67358 2.07104 2.67446 2.07102 2.07019 2.07073 1.81920 1.97120 1.97886 1.94829 2.11607 2.10603 2.05744 1.83418 1.93491 1.89366 1.96424 1.89907 1.89648 1.87356 1.96852 1.88261 1.90380 1.91751 1.90741 1.88193 1.85764 2.00685 2.41637 1.92149 2.06932 2.29111 2.04193 1.99172 2.24949 2.12008 2.09552 2.06701 2.07439 2.13710 2.07062 1.92923 1.96878 1.91171 1.87816 1.88351 1.89002 1.91009 1.98224 1.91809 1.88018 1.88311 1.88729 2.10421 2.08968 2.08907 2.10658 2.07864 2.09797 2.10619 2.06679 2.11017 2.10396 2.09169 2.08725 2.10451 2.08405 2.09452 2.10196 2.08676 2.09447 2.09958 2.08941 2.09419 2.10150 2.08681 2.09482 2.08186 2.10023 2.10106 2.08415 2.10021 2.09878 0.02743 -3.05468 3.11851 -0.01404 -1.39124 2.80752 0.73688 2.65362 0.56920 -1.50144 0.92538 -1.17824 2.99853 -3.10367 1.07589 -1.03053 -3.03532 1.14620 -0.97037 0.99777 -1.10389 3.06272 -1.46188 0.65888 2.69851 1.58606 -2.57636 -0.53674 3.09259 -0.05960 0.04213 -3.11007 0.02352 -3.06996 -0.00511 -3.13635 3.06399 0.96313 -1.09843 -1.13802 3.04429 0.98274 0.89672 -1.20414 3.01748 -0.03210 3.05326 3.02815 -0.16967 2.64163 -0.46298 -0.41388 2.76469 -0.48023 2.61065 2.72150 -0.47080 -3.12834 -0.00985 -0.02314 3.09535 3.12367 -0.01770 0.01794 -3.12343 3.12186 -0.01117 0.02902 -3.10401 -3.11624 -0.00039 -0.02525 3.09060 0.01110 3.13752 -3.10739 0.01902 -0.00061 3.13851 3.14075 -0.00331 -0.01229 3.13382 3.12053 -0.01655 0.00476 3.13447 -3.11115 0.01856 0.00660 3.13879 -3.11973 0.01246 -0.01182 3.13918 3.13225 0.00007 -0.00867 -3.13937 3.12840 -0.00231 0.01242 -3.14006 -3.11724 0.01347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.005607 0.001539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.263524e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 7 9 5 12 13 6 9 28 8 9 6 24 25 26 27 8 10 11 14 15 16 17 29 30 31 32 33 34 18 35 19 36 20 37 21 38 22 39 22 40 23 41 23 42 43 44 1.4486 1.4084 1.4803 1.4794 1.477 1.472 1.3658 1.0184 1.4277 1.3312 1.5507 1.1064 1.1173 1.1032 1.1036 1.3983 1.4615 1.4755 1.4255 1.4258 1.4224 1.4224 1.1028 1.1189 1.1048 1.1053 1.1197 1.1046 1.4093 1.0944 1.4098 1.0945 1.4104 1.0944 1.4106 1.0948 1.4155 1.0959 1.4147 1.0959 1.4148 1.0959 1.4153 1.0959 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 5 5 12 6 6 9 8 2 2 2 6 6 24 3 3 3 5 5 26 1 1 8 4 4 7 1 1 3 7 7 14 8 8 16 2 2 2 29 29 30 2 2 2 32 32 33 10 10 18 10 10 19 11 11 20 11 11 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 12 13 13 9 28 28 9 6 24 25 24 25 25 5 26 27 26 27 27 8 10 10 7 11 11 3 4 4 14 15 15 16 17 17 29 30 31 30 31 31 32 33 34 33 34 34 18 35 35 19 36 36 20 37 37 21 38 38 22 39 39 22 40 40 23 41 41 23 42 42 19 43 43 21 44 44 104.2343 112.9379 113.378 111.6345 121.2419 120.6643 117.8821 105.091 110.8596 108.4993 112.5415 108.8149 108.6614 107.343 112.7928 107.8497 109.0877 109.8642 109.2835 107.8339 106.435 114.9895 138.4421 110.0925 118.5658 131.2691 116.9952 114.1156 128.8868 121.4733 120.0633 118.4307 118.8547 122.4452 118.6383 110.5321 112.8047 109.5322 107.6111 107.9197 108.2914 109.4385 113.5726 109.8973 107.728 107.8951 108.136 120.5619 119.7302 119.6948 120.6984 119.0967 120.2049 120.6752 118.4191 120.9038 120.5478 119.8429 119.593 120.5804 119.4061 120.0079 120.4334 119.5625 120.0039 120.2969 119.7149 119.9877 120.4066 119.5657 120.0243 119.2814 120.3345 120.3819 119.4135 120.3325 120.2511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 7 7 12 12 12 13 13 13 5 5 5 13 13 13 5 5 5 12 12 12 9 9 9 28 28 28 6 6 28 28 9 9 8 8 2 2 2 24 24 24 25 25 25 1 1 10 10 1 1 8 8 4 4 7 7 7 7 15 15 7 7 14 14 8 8 17 17 8 8 16 16 10 10 35 35 10 10 36 36 11 11 37 37 11 11 38 38 14 14 39 39 15 15 40 40 16 16 41 41 17 17 42 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 9 9 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 9 9 9 9 8 8 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 8 10 3 4 6 24 25 6 24 25 29 30 31 29 30 31 32 33 34 32 33 34 5 26 27 5 26 27 1 4 1 4 7 11 1 3 3 26 27 3 26 27 3 26 27 4 11 4 11 14 15 14 15 16 17 16 17 18 35 18 35 19 36 19 36 20 37 20 37 21 38 21 38 22 39 22 39 22 40 22 40 23 41 23 41 23 42 23 42 19 43 19 43 18 43 18 43 21 44 21 44 20 44 20 1.5706 -175.0163 178.6763 -0.7985 -79.6772 160.888 42.2543 152.0734 32.6386 -85.9951 53.0295 -67.4975 171.8115 -177.8194 61.6537 -59.0374 -173.9207 65.6627 -55.6089 57.1604 -63.2562 175.4722 -83.8526 37.6495 154.515 90.7476 -147.7503 -30.8848 177.165 -3.4508 2.4193 -178.1965 1.3551 -175.8915 -0.3013 -179.7002 175.5813 55.2276 -62.8971 -65.1734 174.4729 56.3481 51.4078 -68.9459 172.9294 -1.8433 174.9389 173.491 -9.7269 151.3617 -26.5239 -23.7003 158.4141 -27.5298 149.5691 155.9113 -26.9898 -179.2448 -0.5644 -1.3257 177.3547 178.9766 -1.0106 1.0273 -178.9599 178.871 -0.6386 1.6604 -177.8492 -178.55 -0.0242 -1.4451 177.0807 0.6365 179.7675 -178.0443 1.0866 -0.0339 179.8237 179.9531 -0.1893 -0.7022 179.5559 178.7951 -0.9468 0.273 179.5915 -178.2565 1.062 0.3782 179.8399 -178.7475 0.7142 -0.678 179.8606 179.465 0.0036 -0.4972 -179.8738 179.2439 -0.1327 0.7108 -179.9121 -178.6047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.22279999999984 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4.667518 6.253156 6.823269 3.451098 6.557337 8.760027 6.576852 8.202017 2.173180 3.920031 7.755764 9.172274 1.095948 3.438625 8.984273 2.180076 8.425280 6.738430 6.322892 8.095611 8.185288 5.826649 6.137580 7.094614 9.154680 8.607894 9.627151 5.644243 8.619303 2.515791 5.014366 7.849904 10.211277 0.000000 6.658184 9.658874 8.157434 5.868770 8.859444 8.758781 5.294807 4.708757 6.841451 5.312230 3.449106 9.020671 10.565519 4.695150 6.421379 3.917234 2.171723 5.347672 6.912717 3.438718 1.095939 6.442479 2.180876 9.525153 7.892288 8.344828 9.814540 8.821571 8.507966 8.382391 9.881130 11.294165 10.140180 11.198942 4.075852 7.102301 5.011165 2.492071 5.294965 7.880920 4.347386 0.000000 6.149098 11.924698 8.489691 7.715410 10.544571 9.881834 5.411123 6.533498 7.466680 3.949787 6.916344 12.111709 12.900975 3.445835 3.444740 8.199766 6.371397 2.184072 2.183875 8.884115 7.234776 1.095499 8.458245 10.680486 9.984138 9.999334 10.536875 8.370493 11.537219 11.944390 13.178508 13.906645 12.792716 12.957698 4.344505 4.349512 8.788179 5.502537 2.516892 2.516818 9.906305 7.134641 0.000000 7.674908 9.436147 8.629012 6.199722 8.978572 8.865519 6.453337 5.420322 7.435484 6.878838 3.945617 8.467260 10.402123 6.322877 8.185011 3.444093 3.445023 7.202991 8.880874 2.183636 2.183179 8.449972 1.095781 9.849018 8.100224 8.191795 9.882380 9.475631 7.876379 7.849127 9.119620 10.922944 10.049265 11.215247 5.425625 8.783077 4.355896 4.343856 7.093368 9.913637 2.515962 2.515709 9.216394 0.000000 0.3334997 0.1418837 0.1043033 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= 254 255 255 255 255 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 13582 LenP2D= 41909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.73D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 259 259 259 259 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -974.369028433598 -974.465398068514 -0.096369634915 -974.685578652110 -0.220180583596 -974.690008748157 -0.004430096047 -974.735089976477 -0.045081228320 -974.738350603658 -0.003260627181 -974.738723176787 -0.000372573129 -974.738754783765 -0.000031606977 -974.738768485545 -0.000013701781 -974.738768248771 0.000000236774 -974.738768985410 -0.000000736639 -974.738769100484 -0.000000115074 -974.738769135628 -0.000000035144 -974.738769136576 -0.000000000948 -974.738769136711 -0.000000000136 -974.738769136773 -0.000000000062 -974.738769136753 0.000000000020 -974.738769137 17 9.716458771151e+02 -5.817273273205e+03 2.096526025034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.75441041e-01 6.73524495e-01 3.39358701e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020740933 0.035417249 0.001730900 0.001536140 -0.002686293 -0.003997090 -0.002467870 0.016310857 -0.003264492 0.022103710 -0.027376140 -0.000101490 -0.003803205 -0.007550940 -0.009526474 -0.006867933 -0.005731931 0.001026399 -0.043781311 -0.003765135 0.000045963 -0.019584875 0.012290167 -0.002354089 0.067107817 0.010470656 -0.001693342 0.001347397 -0.009596667 -0.000104159 -0.008382093 -0.014211868 0.001539133 0.007726290 -0.016350741 -0.001183303 0.004866675 -0.002587464 -0.009904525 -0.014572876 -0.004455096 -0.007500104 0.004454836 0.014036174 0.007005139 -0.000421714 -0.002137026 -0.010633386 0.000303819 -0.000890306 0.010815020 -0.005905418 -0.003560452 -0.002429656 0.002318294 0.007476831 0.003359896 -0.003693686 -0.003965466 -0.009408077 -0.003501128 -0.003750560 0.009221077 -0.013184192 0.008962508 0.000717025 -0.009072798 -0.009809941 0.000706230 0.001576389 0.002321998 -0.006261362 -0.001068036 0.009790692 0.013519409 0.003738029 -0.007038981 0.004356035 0.002234947 -0.005408372 -0.003881965 -0.005125482 0.003235645 0.000003400 -0.005980823 -0.001324265 0.000107731 -0.002698129 0.006748039 0.012748517 0.006193714 -0.000091947 -0.001214081 0.003539337 -0.004350388 0.001001148 0.003795013 0.009955538 0.010895164 -0.001724227 0.003971178 -0.004789561 0.004537123 -0.007821537 -0.001148546 0.005995490 -0.001384209 0.000797261 0.003735018 0.003529724 -0.003561178 0.003639522 0.003773103 0.002944564 -0.005210641 -0.002509230 -0.002828839 0.000481494 0.005879749 0.002864021 -0.002419063 -0.002526374 -0.005806354 -0.002125641 -0.002289175 0.005866767 -0.005714499 0.004082074 0.000141446 -0.004666347 -0.005081677 0.000179828 0.067107817 0.010492310 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -974.774888303241 -974.774979020484 -0.000090717243 -974.774943683166 0.000035337318 -974.774936982376 0.000006700790 -974.774945242652 -0.000008260277 -974.774945374290 -0.000000131638 -974.774945444161 -0.000000069871 -974.774945460103 -0.000000015942 -974.774945460347 -0.000000000245 -974.774945460500 -0.000000000153 -974.774945460453 0.000000000047 -974.774945460 11 9.698576371251e+02 -5.805518344637e+03 2.091878376277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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0.22451 0.51584 0.22444 0.51612 0.25578 0.51634 0.25865 0.51639 0.25907 0.51631 0.25683 0.51599 0.25541 0.51617 0.25666 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 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.298877 -0.091371 -0.337677 -0.153893 -0.329213 -0.402153 0.154357 0.000406 0.150070 0.315563 0.336619 -0.613809 -0.616903 -0.396968 -0.383885 -0.384786 -0.400031 -0.234519 -0.234444 -0.239615 -0.238791 -0.251798 -0.248284 0.200727 0.222026 0.244056 0.232640 0.319194 0.228740 0.196850 0.221716 0.223169 0.191219 0.223921 0.262720 0.250416 0.262616 0.259712 0.228104 0.225001 0.224541 0.226864 0.228596 0.227173 0.00000 5.67698103e-01 4.37855582e-01 2.27749776e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4429 1.1129 0.5789 1.9120 -117.2487 -121.0474 -139.3619 4.8481 -1.1645 1.1806 8.6373 4.8386 -13.4759 4.8481 -1.1645 1.1806 -97.4700 -40.4205 0.4996 -25.9227 4.6374 34.5105 -25.0317 -19.7028 5.5401 -1.9272 -8747.3687 -3645.5385 -555.6249 379.8531 408.2990 527.9294 185.1619 232.3980 124.9339 -1998.6469 -1698.3162 -794.9240 16.7912 -32.4090 217.8357 0 -974.7749455 4.586E-9 7.655E-6 6.4216428,3.597388,-10.0190308,3.6044526,-0.8657795,0.8777756 C01 [X(C19H21N3O1)] 0.5676981 0.4378556 0.2277498 @ 0.000012004 0.000023759 -0.000002103 -0.000004535 -0.000005166 0.000007324 0.000005524 0.000006723 0.000011005 0.000015941 0.000012854 0.000012803 -0.000001059 -0.000008740 0.000000197 -0.000014410 0.000009645 0.000004321 -0.000024609 -0.000030684 0.000000085 0.000009671 0.000007862 -0.000004383 -0.000007726 -0.000022818 -0.000002974 0.000003921 0.000017363 0.000006723 -0.000002849 -0.000000963 -0.000006514 0.000008216 0.000026008 0.000006914 -0.000014490 -0.000010888 -0.000016217 -0.000000670 -0.000002163 0.000002396 0.000003335 -0.000005779 -0.000002650 0.000002818 -0.000002795 0.000001421 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-0.000000096 0.000000614 -0.000000342 -0.000001559 286.22279999999984 AuxInfo=1/0/N:12,13,23,22,20,21,18,19,16,17,14,15,6,5,11,10,8,7,9,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:44ONNN2CCC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1;s4s7;s1s3s4;s7;s8;s2;s2;s10;s10;s11;s11;s14;s15;s16;s17;s18s19;s20s21;s5;s5;s6;s6;s3;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000088574 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:12,13,23,22,20,21,18,19,16,17,14,15,6,5,11,10,8,7,9,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:44ONNN2CCC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1;s4s7;s1s3s4;s7;s8;s2;s2;s10;s10;s11;s11;s14;s15;s16;s17;s18s19;s20s21;s5;s5;s6;s6;s3;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25739.inp" -scrdir="/scratch/" chk=000088574-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 000088574 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000216 0.000042 0.113311 0.026061 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.497525e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1769.0073778770 272 636 272 82 82 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 44 44 44 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 0 286.22279999999984 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5.816789 5.439788 2.618045 1.475504 3.578265 3.472462 0.000000 6.225022 1.479384 4.441024 4.479378 2.467186 3.171071 6.715767 5.777463 4.850834 8.170928 6.201589 0.000000 6.937691 1.476968 4.951914 5.840236 2.471430 3.777059 7.739154 7.129454 5.738498 9.107175 7.819622 2.445642 0.000000 3.734131 9.108497 5.975643 4.596100 7.873666 7.174505 2.518646 3.293869 4.724393 1.425475 3.561869 9.051713 10.224299 0.000000 2.849355 8.578130 5.155568 4.726927 7.160738 6.565930 2.501332 3.859250 4.220538 1.425750 4.795294 8.913118 9.515031 2.449479 0.000000 4.713822 6.494495 5.307117 2.906166 5.905279 5.531535 3.815737 2.495191 4.192950 4.785903 1.422391 5.725570 7.676158 4.786966 6.132649 0.000000 4.534454 7.858301 6.014879 3.760719 6.937589 6.695267 3.207584 2.540129 4.683730 3.545240 1.422397 7.379974 8.870227 3.307842 4.789809 2.446582 0.000000 4.872820 10.440911 7.190007 5.979743 9.161810 8.461005 3.806749 4.689976 6.001673 2.461916 4.891108 10.435750 11.521775 1.409293 2.821283 6.100335 4.405002 0.000000 4.235763 9.984017 6.526483 6.081679 8.559863 7.953173 3.796932 5.103474 5.615406 2.464261 5.850370 10.317329 10.900662 2.824528 1.409794 7.203440 5.604168 2.442154 0.000000 6.062555 7.518070 6.692677 4.293981 7.078661 6.827190 5.046000 3.797571 5.589802 5.827907 2.461579 6.571294 8.618830 5.578033 7.196814 1.410399 2.824106 6.755919 8.142132 0.000000 5.923869 8.719576 7.265028 4.910864 7.957015 7.797478 4.603655 3.826344 5.965397 4.862660 2.460180 8.049717 9.693500 4.378184 6.094947 2.821426 1.410579 5.279535 6.771018 2.443630 0.000000 5.085589 10.844798 7.437316 6.620681 9.475584 8.813776 4.315632 5.450341 6.385481 2.854290 5.898627 11.018091 11.838434 2.453483 2.451442 7.198798 5.450415 1.415519 1.414740 7.958884 6.424432 0.000000 6.580419 8.578917 7.565311 5.134561 8.029793 7.864452 5.372550 4.324591 6.352986 5.866293 2.849842 7.701523 9.590420 5.412252 7.187713 2.450347 2.452247 6.404486 7.960296 1.414800 1.415261 7.624658 0.000000 4.735684 2.110677 2.807939 4.308050 1.106421 2.176129 5.768278 5.520625 3.746040 7.028712 6.564220 3.384788 2.527306 8.278747 7.243708 6.815675 7.592894 9.488971 8.604781 8.015258 8.682759 9.643842 8.881602 0.000000 4.150708 2.169755 2.704235 3.045387 1.117284 2.182148 4.795828 4.220726 3.003931 6.160410 5.029134 2.648797 2.988479 7.259039 6.660328 5.193907 6.046240 8.553052 8.054513 6.316971 7.031102 8.912610 7.160368 1.791504 0.000000 3.991221 2.714528 2.092742 2.670240 2.187329 1.103226 4.713213 4.078633 2.620646 6.124241 4.983898 2.855005 4.163960 7.052156 6.826401 4.834478 6.332311 8.396322 8.208166 6.080308 7.325197 8.917630 7.227104 3.089663 2.573010 0.000000 4.454592 2.765942 2.108880 3.976204 2.180138 1.103617 5.570819 5.316011 3.332930 6.855048 6.452870 3.653838 3.919337 7.968535 7.235284 6.509239 7.729119 9.209207 8.584040 7.803179 8.844081 9.493498 8.886204 2.476862 3.091808 1.783492 0.000000 2.507028 4.410530 1.018441 3.304485 3.092468 2.175614 3.894681 4.210038 2.050286 4.934064 5.624893 5.251134 5.393880 6.210074 5.024578 6.197206 6.672658 7.302914 6.328415 7.594401 7.985790 7.365216 8.396921 3.029248 3.392699 2.975452 2.412573 0.000000 5.716027 2.132869 4.035506 3.825588 2.683357 2.835605 6.129032 5.130296 4.315454 7.589238 5.535607 1.102792 3.405383 8.381609 8.433730 4.965186 6.807870 9.780615 9.825990 5.863600 7.484627 10.442062 7.083302 3.745342 2.828398 2.169583 3.388308 4.937167 0.000000 6.297146 2.173358 4.823038 4.460061 2.836550 3.772190 6.616875 5.604209 4.997833 8.041961 5.853161 1.118850 2.764724 8.879920 8.813427 5.394910 6.895288 10.253025 10.197526 6.116104 7.468595 10.858831 7.131680 3.704247 2.577027 3.494249 4.452718 5.665094 1.792929 0.000000 7.280634 2.121806 5.413049 5.504055 3.411267 4.052363 7.772413 6.797656 5.891387 9.231743 7.141977 1.104802 2.688124 10.076137 9.995498 6.527260 8.325872 11.469215 11.399694 7.254371 8.903120 12.083666 8.430958 4.213545 3.715100 3.687416 4.328017 6.186649 1.785072 1.802309 0.000000 7.900560 2.118889 5.845825 6.655197 3.415406 4.549362 8.669951 7.973468 6.642789 10.068228 8.575273 2.671350 1.105300 11.138446 10.536098 8.280613 9.660191 12.463036 11.930709 9.136549 10.399029 12.835180 10.170288 3.566498 3.958017 4.777549 4.568079 6.317697 3.676557 3.084061 2.437131 0.000000 7.045153 2.181253 5.325078 5.914263 2.839202 4.328756 7.720230 7.080897 5.918307 9.051983 7.659164 2.788528 1.119697 10.150953 9.456155 7.568244 8.577854 11.428474 10.820035 8.423454 9.336824 11.741580 9.277504 2.868447 2.948763 4.701718 4.686389 5.798604 3.803885 2.640273 3.135884 1.796971 0.000000 7.010915 2.124140 4.966803 6.257185 2.699224 3.915405 7.968906 7.538980 5.921656 9.274132 8.383938 3.401389 1.104571 10.480627 9.526823 8.379744 9.421578 11.725218 10.884947 9.412600 10.347267 11.918743 10.354291 2.302300 3.384762 4.539168 3.856756 5.202932 4.238345 3.790438 3.676395 1.786634 1.801043 0.000000 4.086708 8.996903 6.111136 4.397596 7.877888 7.158021 2.747305 3.054248 4.803759 2.185617 2.958164 8.769784 10.175217 1.094381 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4.667517 6.253156 6.823269 3.451099 6.557336 8.760027 6.576852 8.202017 2.173180 3.920031 7.755764 9.172275 1.095947 3.438624 8.984273 2.180076 8.425280 6.738430 6.322892 8.095611 8.185288 5.826649 6.137580 7.094614 9.154680 8.607894 9.627152 5.644243 8.619303 2.515791 5.014366 7.849905 10.211278 0.000000 6.658183 9.658874 8.157434 5.868770 8.859445 8.758781 5.294807 4.708756 6.841451 5.312230 3.449106 9.020670 10.565519 4.695150 6.421378 3.917234 2.171723 5.347672 6.912717 3.438718 1.095939 6.442478 2.180876 9.525154 7.892288 8.344828 9.814540 8.821571 8.507966 8.382391 9.881131 11.294165 10.140180 11.198943 4.075852 7.102301 5.011166 2.492072 5.294965 7.880920 4.347386 0.000000 6.149097 11.924697 8.489691 7.715409 10.544571 9.881834 5.411123 6.533498 7.466680 3.949786 6.916343 12.111708 12.900975 3.445835 3.444740 8.199766 6.371398 2.184072 2.183874 8.884115 7.234775 1.095499 8.458245 10.680485 9.984138 9.999333 10.536875 8.370492 11.537218 11.944389 13.178508 13.906644 12.792715 12.957698 4.344504 4.349512 8.788179 5.502537 2.516892 2.516818 9.906305 7.134640 0.000000 7.674908 9.436147 8.629012 6.199722 8.978573 8.865520 6.453337 5.420322 7.435484 6.878839 3.945618 8.467260 10.402124 6.322878 8.185011 3.444093 3.445023 7.202991 8.880874 2.183636 2.183179 8.449972 1.095781 9.849019 8.100224 8.191795 9.882380 9.475631 7.876379 7.849127 9.119621 10.922944 10.049265 11.215248 5.425625 8.783077 4.355896 4.343857 7.093368 9.913638 2.515962 2.515709 9.216394 0.000000 C19H21N3O 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 0 286.22279999999984 AuxInfo=1/0/N:12,13,23,22,20,21,18,19,16,17,14,15,6,5,11,10,8,7,9,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:44ONNN2CCC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1;s4s7;s1s3s4;s7;s8;s2;s2;s10;s10;s11;s11;s14;s15;s16;s17;s18s19;s20s21;s5;s5;s6;s6;s3;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3334997 0.1418837 0.1043033 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= 16290 NPrTT= 83167 LenC2= 13582 LenP2D= 41909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.73D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 258 259 259 259 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -974.431536891750 -974.500438222087 -0.068901330337 -974.701489195531 -0.201050973444 -974.044389763522 0.657099432009 -974.698115994409 -0.653726230887 -974.773916479012 -0.075800484602 -974.774664146906 -0.000747667894 -974.774883146949 -0.000219000043 -974.774900128043 -0.000016981094 -974.774905827369 -0.000005699326 -974.774992692094 -0.000086864726 -974.774992919891 -0.000000227797 -974.774992897831 0.000000022060 -974.774993033178 -0.000000135347 -974.774993041529 -0.000000008351 -974.774993041677 -0.000000000148 -974.774993041862 -0.000000000186 -974.774993041827 0.000000000035 -974.774993042 18 9.698572796971e+02 -5.805517560990e+03 2.091877910374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 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= 37128 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448856. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 7.57D+02 1.44D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.68D+02 2.09D+00. 132 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 8.07D-01 6.19D-02. 132 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 4.42D-04 1.22D-03. 87 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 9.13D-08 2.23D-05. 10 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 8.43D-12 2.96D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.57D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 627 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.569 -20.986 289.144 23.772 -13.093 135.540 567.423 -49.625 563.361 72.865 -43.847 238.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4371S 2017-06-16T03:43:44.000+02:00 -18.82546 -14.03560 -13.99026 -13.98854 -10.01721 -9.95748 -9.93793 -9.93666 -9.92452 -9.91985 -9.91605 -9.91083 -9.90672 -9.90535 -9.90525 -9.90433 -9.90421 -9.90363 -9.90250 -9.90220 -9.90130 -9.90110 -9.89733 -1.02764 -0.87595 -0.83868 -0.83298 -0.77937 -0.77095 -0.71912 -0.68486 -0.68383 -0.67351 -0.66895 -0.64282 -0.63424 -0.59948 -0.58117 -0.55682 -0.54726 -0.53979 -0.52628 -0.52406 -0.51347 -0.48448 -0.47140 -0.44873 -0.44164 -0.42428 -0.42287 -0.41800 -0.41122 -0.40567 -0.39728 -0.39256 -0.38805 -0.38217 -0.37193 -0.37124 -0.36860 -0.36616 -0.34792 -0.34581 -0.33971 -0.33014 -0.32625 -0.32420 -0.32135 -0.31022 -0.30354 -0.30247 -0.29802 -0.29440 -0.27932 -0.27301 -0.23564 -0.22761 -0.22578 -0.21992 -0.21425 -0.16867 -0.15865 -0.07071 -0.03770 -0.03008 -0.02559 0.00126 0.03905 0.04676 0.06776 0.07534 0.09335 0.10104 0.10325 0.10523 0.10847 0.11253 0.11607 0.12657 0.13104 0.13689 0.13838 0.14057 0.14269 0.14445 0.14887 0.15148 0.15218 0.16199 0.16679 0.16813 0.17503 0.18276 0.18661 0.19408 0.19818 0.20201 0.20707 0.21054 0.21388 0.21969 0.22174 0.22414 0.23097 0.23550 0.25370 0.25479 0.26201 0.27136 0.27512 0.27793 0.28126 0.28483 0.29146 0.29505 0.29795 0.30643 0.31403 0.32409 0.32557 0.33189 0.33437 0.33852 0.33961 0.34287 0.34662 0.35790 0.36380 0.36602 0.36743 0.37166 0.37914 0.38047 0.38479 0.38785 0.39131 0.39305 0.39766 0.40503 0.40661 0.41321 0.41617 0.42423 0.42756 0.43287 0.43598 0.44384 0.45027 0.45318 0.46078 0.47344 0.48474 0.49297 0.49556 0.51186 0.51686 0.52818 0.53795 0.54696 0.57196 0.57334 0.58742 0.60459 0.61358 0.61510 0.63190 0.64150 0.64576 0.65730 0.66601 0.67240 0.68964 0.69511 0.70181 0.71296 0.72697 0.73581 0.75754 0.76371 0.80842 0.81888 0.82770 0.83455 0.84912 0.86455 0.88238 0.90185 0.91154 0.91782 0.92051 0.93634 0.94001 0.95038 0.96340 0.96975 0.98437 0.98909 1.00200 1.01206 1.02531 1.04033 1.05057 1.07577 1.07980 1.08836 1.10271 1.10897 1.11835 1.12843 1.13431 1.13808 1.18501 1.19136 1.19834 1.21800 1.23074 1.25702 1.26874 1.28906 1.30111 1.33885 1.34718 1.36412 1.43381 1.48337 1.50182 1.50584 1.52877 1.76608 22.28616 22.42388 22.43309 22.49261 22.50790 22.55274 22.55894 22.56424 22.58334 22.59447 22.60767 22.63545 22.65518 22.68498 22.69223 22.70148 22.76342 22.78192 22.78697 31.49747 31.52038 31.55871 41.52710 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 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.298904 -0.091462 -0.337680 -0.153958 -0.329282 -0.402151 0.154347 0.000492 0.150145 0.315579 0.336579 -0.613783 -0.616836 -0.396973 -0.383875 -0.385027 -0.400033 -0.234576 -0.234376 -0.239607 -0.238787 -0.251813 -0.248250 0.200752 0.222050 0.244093 0.232643 0.319202 0.228748 0.196859 0.221729 0.223170 0.191202 0.223901 0.262694 0.250437 0.262733 0.259736 0.228130 0.224987 0.224529 0.226866 0.228601 0.227167 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N N C C C C C C C C C C C C C C C C C C C -0.298904 -0.091462 -0.018478 -0.153958 0.093520 0.074585 0.154347 0.000492 0.150145 0.315579 0.336579 0.033553 0.021437 -0.134279 -0.133438 -0.122294 -0.140297 -0.006447 -0.009388 -0.015077 -0.011921 -0.023211 -0.021083 0.00000 -4.68754096e-01 -5.04087794e-01 3.03407132e-01 3.28568639e+02 -2.09859295e+01 2.89143863e+02 2.37720141e+01 -1.30925790e+01 1.35539644e+02 -2.8792 -0.0006 -0.0004 0.0003 4.1003 6.2863 17.4559 23.7497 25.9902 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2673 23.5377 25.9068 36.3637 50.0582 73.2682 80.1260 93.2126 97.1233 132.2582 178.1124 188.4469 210.2895 214.2265 239.4656 247.0592 270.7715 283.3292 316.7114 347.9597 364.2302 376.1374 391.4753 401.9918 409.1429 411.9925 436.9892 489.0178 505.6499 529.4518 602.0857 615.0820 616.0774 663.1827 665.5734 671.3414 691.8847 697.5463 704.3557 734.5125 768.3973 776.6857 798.7527 823.6290 848.3884 860.1738 907.9250 921.4029 933.2992 936.2261 977.1502 984.9651 986.2321 988.6385 990.6137 994.0820 998.0415 1017.8836 1026.2670 1033.4000 1037.0053 1049.9030 1061.4180 1079.2981 1081.5073 1090.5156 1090.8226 1120.8224 1141.4117 1169.8237 1171.9968 1172.9172 1190.0515 1194.0263 1213.0926 1235.2748 1265.5988 1272.4820 1309.3860 1318.5491 1322.6201 1332.3330 1354.4382 1375.7337 1378.4788 1382.7412 1422.1617 1434.8450 1437.5010 1441.3422 1453.5484 1462.1422 1467.0806 1468.4697 1474.5923 1477.1754 1481.0792 1487.2899 1495.9441 1570.4400 1579.7909 1586.4548 1612.4472 1614.0423 1647.3491 2857.0454 2871.6042 2891.9055 3017.0109 3024.7670 3026.9344 3031.2092 3075.3554 3090.0250 3094.4076 3123.3869 3125.4286 3133.6174 3134.9142 3148.8333 3151.9734 3159.0469 3161.3524 3169.0112 3170.0283 3597.1006 3.9466 3.9340 2.9787 3.7650 4.5655 4.2044 4.3395 4.0267 2.3262 6.6110 3.4232 3.8193 1.1435 2.3239 4.9398 1.5756 3.0863 5.1850 4.7774 2.6474 4.1429 4.3201 1.2376 2.7981 2.9122 2.7800 2.9761 3.6348 4.5751 3.6439 5.6945 6.4092 6.5305 6.5344 6.7120 5.3611 6.5498 1.8594 1.8085 3.4028 1.8005 1.9588 1.6688 3.8793 1.2500 1.2469 6.6744 1.4356 1.4425 7.0259 1.3833 1.4326 5.8785 6.2959 5.8250 1.3555 1.3146 2.9582 2.3434 2.0314 1.6316 2.7875 1.8406 1.7559 1.7144 2.3824 1.5161 2.6725 1.5757 1.9528 1.0926 1.0555 1.1179 1.1348 3.1889 3.8362 2.1724 1.7002 1.1806 1.4390 1.3663 1.3361 3.1121 5.9448 6.5592 1.3269 1.1419 2.3717 2.3093 1.1409 1.0925 1.0654 2.1511 1.0660 1.1073 1.4399 1.1533 1.0552 2.6600 6.8223 6.2542 7.0054 6.0926 6.0854 9.8755 1.0563 1.0574 1.0677 1.0733 1.0737 1.0753 1.0757 1.1010 1.1015 1.1041 1.0846 1.0847 1.0886 1.0888 1.0933 1.0932 1.0962 1.0953 1.0998 1.1003 1.0774 0.0007 0.0013 0.0012 0.0029 0.0067 0.0133 0.0164 0.0206 0.0129 0.0681 0.0640 0.0799 0.0298 0.0628 0.1669 0.0567 0.1333 0.2452 0.2823 0.1889 0.3238 0.3601 0.1117 0.2664 0.2872 0.2780 0.3348 0.5121 0.6892 0.6018 1.2162 1.4286 1.4604 1.6933 1.7519 1.4236 1.8473 0.5330 0.5286 1.0816 0.6263 0.6962 0.6273 1.5505 0.5301 0.5436 3.2416 0.7181 0.7403 3.6284 0.7782 0.8189 3.3688 3.6256 3.3679 0.7892 0.7715 1.8058 1.4542 1.2781 1.0338 1.8103 1.2218 1.2051 1.1815 1.6693 1.0629 1.9781 1.2095 1.5745 0.8842 0.8555 0.9328 0.9532 2.7649 3.4489 2.0501 1.6220 1.1926 1.4741 1.4082 1.3974 3.3637 6.6292 7.3435 1.4947 1.3607 2.8768 2.8115 1.3965 1.3600 1.3420 2.7278 1.3544 1.4186 1.8511 1.4906 1.3752 3.5072 9.9135 9.1964 10.3882 9.3330 9.3405 15.7900 5.0801 5.1371 5.2612 5.7563 5.7878 5.8045 5.8231 6.1350 6.1966 6.2288 6.2343 6.2428 6.2982 6.3044 6.3871 6.3990 6.4456 6.4496 6.5072 6.5146 8.2139 0.1248 0.3685 0.4007 0.5298 0.3415 2.1659 0.4136 0.6899 0.4836 2.0993 0.3006 0.2265 1.2467 1.0727 0.5889 0.2015 3.6187 1.1706 1.3156 3.9379 10.0146 6.4224 99.7093 1.2497 0.2890 24.2282 8.8904 5.5200 7.5724 15.3394 5.9730 0.4108 0.4990 20.8837 9.5234 16.3801 3.5072 94.3745 15.6740 2.2592 81.4083 26.7912 7.4765 8.3950 1.5269 0.3425 10.8720 8.8498 3.6154 30.6109 1.6762 4.4604 9.6732 9.6547 27.9779 2.5887 1.4368 6.9458 4.8143 3.6505 23.3620 62.1062 18.9281 12.8469 2.5301 4.3578 9.0754 1.8105 6.7365 6.2025 0.4222 0.0249 2.4468 0.8550 84.9368 19.1781 26.3226 4.8104 14.4843 1.5234 1.2008 4.0254 38.1757 0.7027 6.1679 2.7528 1.6508 14.7050 6.9171 2.1040 4.2124 30.2338 17.4381 7.1103 30.1683 3.3226 21.2129 10.0418 62.0150 12.9660 20.6892 13.1175 39.3296 59.6415 851.4183 104.0835 97.8094 101.0137 49.3472 27.9959 35.4213 53.4652 30.9417 38.3181 35.7546 1.3262 2.8377 10.4494 9.0567 43.4882 25.7077 14.8862 18.6184 23.8050 9.4973 77.6988 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.05 -0.01 0.12 0.13 -0.01 0.01 -0.08 -0.01 -0.02 -0.06 0.00 0.04 -0.01 0.01 0.00 -0.08 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