Gaussian 09 GINC-KIMIK2029 CBGUSER 000213413 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:19,7,8,21,20,15,16,4,18,17,12,14,5,6,13,11,9,10,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:44OONCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s3;s3;s1;s2s9;s2;s9;s11;s10;s12;s14s15;s11;s13;s13;s17;s18s20;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s12;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5658.inp" -scrdir="/scratch/" chk=000213413.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213413 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 16 14 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 6 9 10 11 5 7 8 5 6 22 23 24 25 26 27 28 29 30 31 32 33 10 12 14 13 17 15 34 18 19 16 35 16 36 37 20 38 21 39 40 41 42 21 43 44 1.4666 1.3665 1.3981 1.396 1.4991 1.4933 1.4927 1.5393 1.5239 1.1133 1.1066 1.1088 1.1167 1.1022 1.103 1.101 1.0996 1.1019 1.1012 1.0993 1.1044 1.423 1.3988 1.3918 1.4175 1.3958 1.4018 1.0851 1.3967 1.4903 1.4023 1.0899 1.3946 1.0901 1.0878 1.4001 1.0867 1.4028 1.0894 1.0971 1.1035 1.0993 1.3947 1.0886 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 5 5 7 5 5 5 6 6 22 3 3 3 4 4 24 1 1 1 4 4 26 3 3 3 28 28 29 3 3 3 31 31 32 1 1 10 2 2 9 2 2 13 9 9 15 11 11 18 10 10 16 12 12 16 14 14 15 11 11 20 13 13 21 13 13 13 40 40 41 17 17 21 18 18 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 9 11 7 8 8 6 22 23 22 23 23 4 24 25 24 25 25 4 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 10 12 12 9 14 14 13 17 17 15 34 34 18 19 19 16 35 35 16 36 36 15 37 37 20 38 38 21 39 39 40 41 42 41 42 42 21 43 43 20 44 44 118.0378 117.8065 111.1088 110.8187 110.3271 111.7685 108.6155 110.9394 109.8578 109.8097 105.659 108.0212 113.3699 110.1049 110.7094 108.3245 106.2117 103.0796 108.7215 108.103 113.3563 112.4127 110.7125 109.1633 114.9768 108.7521 108.3615 107.0614 108.2422 108.9469 115.0333 108.8267 108.4748 107.121 108.1575 114.3587 126.3087 119.331 121.7088 117.0501 120.9191 113.5928 123.91 122.4336 119.2932 121.0909 119.6111 117.4105 120.7982 121.7898 119.182 119.5431 121.2734 121.1011 119.0698 119.829 120.1707 119.5262 120.303 118.5381 120.7843 120.6773 120.9685 119.4587 119.5728 112.1945 111.3269 111.052 107.2542 107.9033 106.8592 120.347 119.4569 120.1953 120.3002 119.5724 120.1268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 11 11 10 10 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 1 1 12 12 1 1 10 10 2 2 9 9 2 2 17 17 2 2 13 13 9 9 34 34 11 11 19 19 11 11 11 18 18 18 10 10 35 35 12 12 36 36 11 11 38 38 13 13 39 39 17 17 43 43 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 6 6 6 9 9 10 10 11 11 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 4 26 27 10 12 9 14 13 17 4 24 25 4 24 25 28 29 30 28 29 30 31 32 33 31 32 33 3 24 25 3 24 25 3 24 25 1 26 27 1 26 27 1 26 27 2 14 2 14 15 34 15 34 16 35 16 35 18 19 18 19 20 38 20 38 16 36 16 36 21 39 21 39 40 41 42 40 41 42 15 37 15 37 14 37 14 37 21 43 21 43 20 44 20 44 18 44 18 44 -175.2094 -54.6466 65.5967 171.9155 -8.5472 -68.3607 118.1 163.7185 -19.1246 -88.9325 34.1389 152.9581 148.0317 -88.8969 29.9223 57.9654 -64.025 174.4528 -178.7165 59.2931 -62.2291 -175.7552 62.2327 -59.2747 60.7582 -61.2539 177.2387 -179.7895 55.5344 -60.5456 -58.4255 176.8984 60.8184 57.2862 -67.3899 176.5302 68.675 -48.6642 -175.1644 -51.9676 -169.3068 64.193 -167.7607 74.9002 -51.6001 5.9473 179.2391 -173.625 -0.3332 -178.985 0.2164 0.5315 179.7329 173.43 -6.1405 -0.1635 -179.734 176.633 -2.9336 -0.5714 179.862 -176.5311 3.2663 0.3817 -179.821 -0.2438 179.6362 -179.4572 0.4228 0.3924 -179.6139 179.9544 -0.0519 -142.0135 -21.8028 97.1366 38.4391 158.6498 -82.4108 0.4576 -179.6323 -179.9796 -0.0695 -0.2581 179.8325 179.8629 -0.0465 -0.0052 179.6773 -179.8027 -0.1202 -0.0404 -179.7583 179.9659 0.248 -0.1623 179.554 -179.8425 -0.1262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 264 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= 14878 NPrTT= 75201 LenC2= 13425 LenP2D= 42394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.92D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00231 0.00370 0.00406 0.00457 0.00474 0.00593 0.01196 0.01566 0.01870 0.01956 0.01976 0.01992 0.02012 0.02034 0.02071 0.02089 0.02096 0.02102 0.02103 0.02115 0.02117 0.02122 0.02129 0.02136 0.02144 0.02155 0.02275 0.03444 0.04003 0.04556 0.04917 0.05429 0.05744 0.06189 0.06868 0.06909 0.07138 0.07229 0.07289 0.07379 0.08291 0.09338 0.11194 0.12132 0.12833 0.13741 0.15486 0.15906 0.15990 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16018 0.16022 0.16034 0.16059 0.16128 0.16260 0.17121 0.17501 0.19018 0.21985 0.22002 0.22187 0.22442 0.22507 0.23504 0.23860 0.24290 0.24581 0.24821 0.25020 0.25553 0.26903 0.27795 0.28670 0.30045 0.31411 0.32046 0.32338 0.32552 0.32937 0.33169 0.33226 0.33294 0.33373 0.33446 0.33480 0.33502 0.33567 0.33603 0.33741 0.33874 0.33967 0.34369 0.34452 0.34816 0.34840 0.34930 0.35016 0.35096 0.35180 0.35314 0.35511 0.37022 0.38965 0.41278 0.41749 0.41846 0.44296 0.44579 0.45467 0.45738 0.45818 0.45914 0.46056 0.46393 0.46615 0.50022 0.61111 0.64525 RFO step: Lambda=-5.73609851D-08. 1 2 3 0.00143093 0.00000190 0.00000000 0.00000046 0.00000004 0.00000004 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 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 2.79425 2.63673 2.67573 2.68543 2.79782 2.78873 2.79240 2.91631 2.88994 2.08834 2.09372 2.12563 2.08692 2.09895 2.09585 2.08567 2.11975 2.08770 2.08898 2.11817 2.08610 2.69731 2.67633 2.65610 2.68601 2.66678 2.67361 2.06709 2.67395 2.86098 2.67449 2.06823 2.66674 2.07006 2.06836 2.67019 2.06905 2.67551 2.07259 2.08508 2.08836 2.08953 2.66976 2.07058 2.06998 2.06120 2.09202 1.98079 1.95487 1.94883 1.96367 1.89773 1.93652 1.91478 1.87432 1.87477 1.96675 1.94862 1.88657 1.90502 1.88731 1.86574 1.86860 1.90585 1.90549 1.94192 1.93941 1.90189 1.93108 1.97286 1.91055 1.88575 1.87667 1.88388 1.91379 1.97912 1.91306 1.88267 1.89095 1.88203 2.02321 2.18390 2.07603 2.10469 2.06930 2.10458 2.00960 2.14118 2.13128 2.09684 2.10013 2.08613 2.04614 2.10041 2.13662 2.09829 2.06284 2.12205 2.10481 2.08169 2.09667 2.08564 2.09394 2.10360 2.08154 2.09571 2.10593 2.12461 2.06827 2.09030 1.93845 1.93383 1.94143 1.89805 1.89334 1.85617 2.09563 2.08648 2.10106 2.08717 2.09614 2.09987 -3.12129 -1.01697 1.06080 3.12857 -0.02360 -1.19755 2.04660 2.85206 -0.33936 -1.22155 0.92974 2.97705 2.83513 -1.29677 0.75054 1.04340 -1.07413 3.10855 -3.01014 1.15551 -0.94499 -3.03322 1.14456 -0.95950 1.00649 -1.09892 3.08021 -3.07429 1.03352 -0.99013 -0.94961 -3.12499 1.13455 1.10855 -1.06683 -3.09048 1.10198 -0.97921 -3.10186 -1.01298 -3.09418 1.06636 -3.04536 1.15663 -0.96602 0.07331 3.11027 -3.05840 -0.02144 -3.11612 0.01179 0.01461 -3.14067 3.05228 -0.08574 0.01323 -3.12478 3.09309 -0.05385 0.00101 3.13725 -3.09094 0.04458 -0.00260 3.13291 0.00031 3.13575 -3.12770 0.00774 0.00067 3.14093 -3.13546 0.00481 -3.08237 -0.97081 1.09006 0.05359 2.16514 -2.05717 0.00196 -3.14084 3.13985 -0.00295 -0.00875 3.13406 3.13905 -0.00133 0.00251 3.13932 -3.13297 0.00384 -0.00072 -3.13887 -3.14097 0.00406 -0.00090 3.13725 -3.13767 0.00048 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 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0.00138 0.00053 0.00059 0.00058 0.00053 0.00059 0.00058 0.00087 0.00082 0.00083 0.00078 0.00073 0.00074 -0.00014 -0.00020 -0.00019 -0.00015 -0.00021 -0.00019 0.00075 0.00063 0.00073 0.00058 0.00046 0.00056 0.00076 0.00064 0.00074 0.00030 0.00036 0.00034 0.00040 0.00047 0.00044 0.00037 0.00044 0.00041 0.00002 0.00016 0.00001 0.00015 -0.00011 -0.00008 -0.00009 -0.00007 0.00002 0.00000 -0.00010 -0.00012 0.00009 0.00018 -0.00002 0.00007 -0.00008 -0.00015 0.00004 -0.00003 -0.00002 -0.00003 -0.00004 -0.00005 -0.00003 0.00001 -0.00012 -0.00008 0.00059 0.00061 0.00061 0.00069 0.00071 0.00071 -0.00002 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00008 0.00009 -0.00001 -0.00005 0.00006 0.00002 0.00006 0.00005 0.00002 0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 0.00000 0.00015 0.00014 0.00016 -0.00008 0.00006 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 -0.00004 0.00004 -0.00002 0.00001 0.00001 -0.00004 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0.00004 -0.00005 0.00010 0.00024 0.00011 -0.00002 0.00012 0.00000 -0.00001 0.00013 0.00001 0.00021 0.00015 0.00017 0.00032 0.00026 0.00029 0.00025 0.00019 0.00021 0.00000 0.00006 -0.00009 -0.00003 -0.00010 -0.00017 -0.00001 -0.00007 0.00008 0.00010 0.00002 0.00004 0.00030 0.00037 -0.00002 0.00005 -0.00028 -0.00030 0.00006 0.00005 0.00004 0.00002 0.00011 0.00009 0.00001 -0.00007 -0.00006 -0.00014 -0.00025 -0.00020 -0.00026 -0.00017 -0.00012 -0.00018 0.00001 0.00000 -0.00001 -0.00002 -0.00005 -0.00004 -0.00003 -0.00002 -0.00008 0.00003 -0.00007 0.00004 -0.00003 -0.00001 0.00005 0.00008 0.00007 0.00004 -0.00004 -0.00007 -0.00002 -0.00005 0.00008 -0.00003 0.00001 0.00005 0.00012 -0.00003 0.00009 0.00000 -0.00002 0.00008 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00008 0.00004 -0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00013 -0.00006 -0.00011 -0.00010 0.00012 -0.00016 -0.00002 0.00012 -0.00014 0.00009 0.00010 0.00017 -0.00007 -0.00004 -0.00007 -0.00008 0.00009 -0.00005 0.00005 0.00001 -0.00005 0.00004 0.00000 -0.00005 -0.00004 0.00001 0.00004 0.00001 0.00004 -0.00006 -0.00005 -0.00009 0.00008 0.00000 0.00013 -0.00003 0.00008 -0.00005 -0.00024 0.00018 0.00007 -0.00015 0.00019 -0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00005 0.00003 -0.00002 0.00011 -0.00009 0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00000 0.00007 -0.00007 0.00002 -0.00001 -0.00001 -0.00004 0.00010 0.00000 0.00002 0.00002 -0.00010 0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00003 0.00060 0.00054 0.00057 -0.00142 -0.00131 -0.00181 -0.00201 0.00239 0.00282 0.00031 0.00029 0.00034 0.00031 0.00030 0.00034 0.00092 0.00093 0.00091 0.00080 0.00081 0.00079 -0.00027 -0.00030 -0.00037 -0.00015 -0.00017 -0.00024 0.00085 0.00087 0.00084 0.00056 0.00058 0.00055 0.00075 0.00077 0.00074 0.00051 0.00051 0.00051 0.00073 0.00073 0.00073 0.00062 0.00062 0.00063 0.00002 0.00022 -0.00008 0.00012 -0.00021 -0.00025 -0.00010 -0.00014 0.00011 0.00011 -0.00007 -0.00007 0.00039 0.00055 -0.00005 0.00012 -0.00036 -0.00044 0.00010 0.00002 0.00002 -0.00001 0.00007 0.00004 -0.00001 -0.00006 -0.00018 -0.00023 0.00035 0.00041 0.00035 0.00052 0.00058 0.00053 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00004 0.00006 0.00007 -0.00009 -0.00001 -0.00001 0.00007 0.00002 0.00004 0.00007 0.00009 0.00003 0.00001 -0.00005 -0.00007 2.79422 2.63667 2.67581 2.68541 2.79783 2.78878 2.79251 2.91628 2.89004 2.08833 2.09371 2.12571 2.08692 2.09895 2.09584 2.08567 2.11977 2.08768 2.08896 2.11815 2.08609 2.69732 2.67634 2.65602 2.68605 2.66677 2.67364 2.06709 2.67390 2.86096 2.67455 2.06823 2.66673 2.07006 2.06836 2.67024 2.06905 2.67555 2.07259 2.08508 2.08835 2.08957 2.66974 2.07058 2.06998 2.06133 2.09196 1.98068 1.95477 1.94895 1.96351 1.89771 1.93664 1.91464 1.87441 1.87488 1.96692 1.94855 1.88653 1.90495 1.88723 1.86583 1.86855 1.90589 1.90550 1.94187 1.93945 1.90190 1.93103 1.97282 1.91056 1.88579 1.87669 1.88392 1.91373 1.97906 1.91297 1.88275 1.89095 1.88216 2.02318 2.18398 2.07598 2.10445 2.06948 2.10465 2.00946 2.14137 2.13126 2.09684 2.10016 2.08610 2.04616 2.10036 2.13666 2.09827 2.06295 2.12196 2.10482 2.08167 2.09668 2.08562 2.09392 2.10364 2.08153 2.09578 2.10586 2.12463 2.06826 2.09030 1.93841 1.93393 1.94143 1.89807 1.89336 1.85607 2.09565 2.08645 2.10108 2.08714 2.09614 2.09990 -3.12069 -1.01644 1.06137 3.12715 -0.02491 -1.19936 2.04459 2.85445 -0.33653 -1.22124 0.93003 2.97739 2.83544 -1.29647 0.75088 1.04432 -1.07320 3.10946 -3.00934 1.15632 -0.94420 -3.03349 1.14427 -0.95986 1.00634 -1.09909 3.07996 -3.07344 1.03439 -0.98929 -0.94905 -3.12440 1.13510 1.10930 -1.06606 -3.08973 1.10249 -0.97871 -3.10135 -1.01225 -3.09345 1.06709 -3.04473 1.15726 -0.96539 0.07333 3.11050 -3.05848 -0.02132 -3.11632 0.01153 0.01451 -3.14082 3.05239 -0.08563 0.01316 -3.12485 3.09348 -0.05330 0.00096 3.13737 -3.09130 0.04413 -0.00250 3.13293 0.00034 3.13574 -3.12763 0.00778 0.00065 3.14088 -3.13564 0.00459 -3.08202 -0.97040 1.09041 0.05411 2.16573 -2.05664 0.00195 -3.14086 3.13985 -0.00296 -0.00872 3.13409 3.13911 -0.00126 0.00242 3.13930 -3.13298 0.00391 -0.00069 -3.13883 -3.14090 0.00415 -0.00087 3.13726 -3.13771 0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000012 0.005328 0.001431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.215752e-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 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 6 9 10 11 5 7 8 5 6 22 23 24 25 26 27 28 29 30 31 32 33 10 12 14 13 17 15 34 18 19 16 35 16 36 37 20 38 21 39 40 41 42 21 43 44 1.4787 1.3953 1.4159 1.4211 1.4805 1.4757 1.4777 1.5432 1.5293 1.1051 1.108 1.1248 1.1044 1.1107 1.1091 1.1037 1.1217 1.1048 1.1054 1.1209 1.1039 1.4274 1.4163 1.4055 1.4214 1.4112 1.4148 1.0939 1.415 1.514 1.4153 1.0945 1.4112 1.0954 1.0945 1.413 1.0949 1.4158 1.0968 1.1034 1.1051 1.1057 1.4128 1.0957 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 5 5 7 5 5 5 6 6 22 3 3 3 4 4 24 1 1 1 4 4 26 3 3 3 28 28 29 3 3 3 31 31 32 1 1 10 2 2 9 2 2 13 9 9 15 11 11 18 10 10 16 12 12 16 14 14 15 11 11 20 13 13 21 13 13 13 40 40 41 17 17 21 18 18 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 9 11 7 8 8 6 22 23 22 23 23 4 24 25 24 25 25 4 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 10 12 12 9 14 14 13 17 17 15 34 34 18 19 19 16 35 35 16 36 36 15 37 37 20 38 38 21 39 39 40 41 42 41 42 42 21 43 43 20 44 44 118.098 119.864 113.4908 112.006 111.6599 112.51 108.7316 110.9545 109.7086 107.3904 107.4166 112.6866 111.6478 108.0927 109.1495 108.1349 106.899 107.0628 109.1969 109.1767 111.2639 111.1198 108.9705 110.643 113.0364 109.4667 108.0454 107.5255 107.9384 109.6521 113.3949 109.6101 107.8692 108.3435 107.8324 115.9215 125.1281 118.9477 120.5897 118.5623 120.5833 115.1418 122.6807 122.1135 120.1403 120.3286 119.5264 117.2352 120.3446 122.4195 120.2233 118.1921 121.5843 120.5966 119.2721 120.1304 119.4983 119.9742 120.5275 119.2632 120.0751 120.6608 121.7314 118.503 119.7656 111.0648 110.8001 111.2358 108.7503 108.4805 106.3508 120.0707 119.5466 120.3821 119.5859 120.1002 120.3136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 11 11 10 10 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 1 1 12 12 1 1 10 10 2 2 9 9 2 2 17 17 2 2 13 13 9 9 34 34 11 11 19 19 11 11 11 18 18 18 10 10 35 35 12 12 36 36 11 11 38 38 13 13 39 39 17 17 43 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 6 6 6 9 9 10 10 11 11 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 4 26 27 10 12 9 14 13 17 4 24 25 4 24 25 28 29 30 28 29 30 31 32 33 31 32 33 3 24 25 3 24 25 3 24 25 1 26 27 1 26 27 1 26 27 2 14 2 14 15 34 15 34 16 35 16 35 18 19 18 19 20 38 20 38 16 36 16 36 21 39 21 39 40 41 42 40 41 42 15 37 15 37 14 37 14 37 21 43 21 43 20 44 20 44 18 44 18 -178.8365 -58.2683 60.7792 179.2536 -1.3522 -68.6144 117.2615 163.4111 -19.4437 -69.9897 53.2702 170.5723 162.4407 -74.2994 43.0027 59.7824 -61.5434 178.1069 -172.4683 66.2059 -54.1439 -173.7905 65.5786 -54.9752 57.6675 -62.9634 176.4828 -176.1438 59.2161 -56.7303 -54.4086 -179.0487 65.0049 63.5153 -61.1248 -177.0712 63.139 -56.1048 -177.7237 -58.0394 -177.2832 61.0979 -174.4861 66.2701 -55.3487 4.2006 178.2055 -175.2332 -1.2283 -178.5403 0.6753 0.8371 -179.9473 174.8828 -4.9123 0.7583 -179.0368 177.221 -3.0856 0.0579 179.7513 -177.0977 2.554 -0.149 179.5027 0.018 179.6653 -179.2039 0.4434 0.0381 179.9622 -179.6484 0.2757 -176.6068 -55.6235 62.4559 3.0703 124.0536 -117.867 0.1121 -179.957 179.9001 -0.1689 -0.5012 179.5682 179.8546 -0.076 0.1437 179.8696 -179.5059 0.22 -0.0412 -179.8442 -179.9643 0.2326 -0.0515 179.7512 -179.775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:19,7,8,21,20,15,16,4,18,17,12,14,5,6,13,11,9,10,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:44OONCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s3;s3;s1;s2s9;s2;s9;s11;s10;s12;s14s15;s11;s13;s13;s17;s18s20;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s12;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.724956 0.000000 4.219300 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8.759890 9.149111 5.161697 4.733673 6.410524 4.451990 4.206606 4.714468 4.662408 2.773636 2.954859 5.300550 6.319826 3.819226 2.678990 3.067662 1.799668 0.000000 4.747048 5.457111 2.120631 3.992326 2.664803 4.975192 3.396369 1.103914 5.905618 6.172048 4.357411 7.069614 3.881665 7.493248 8.249337 8.442658 4.320015 3.233996 4.718155 3.755482 3.162416 4.036060 4.671168 3.213830 2.288686 5.281091 5.944527 4.230735 3.813625 3.649500 1.791293 1.798016 0.000000 2.778487 4.645778 6.381741 4.115073 4.959424 2.595290 6.967099 7.341684 2.183306 3.447137 5.271438 1.093856 6.441748 3.921994 2.173388 3.440055 5.195789 7.363406 6.965448 6.324720 7.326572 4.651077 4.484793 4.858534 4.933445 2.347127 2.359629 6.608666 7.039904 8.029607 8.342706 7.491625 7.219635 0.000000 4.543246 2.616193 8.359462 6.949882 7.145530 5.870722 9.594877 8.653326 3.439045 2.151021 3.635694 3.922296 4.723020 1.094459 3.445079 2.196224 4.036013 5.868370 5.033728 5.348284 6.142813 6.967102 7.907434 7.396354 6.312624 6.098103 6.105667 9.641210 9.881690 10.453201 9.594343 8.924133 7.898263 5.016102 0.000000 4.659558 5.325715 8.657734 6.500586 7.201878 4.973727 9.367953 9.450909 3.440589 3.913098 6.218157 2.171925 7.541619 3.437099 1.095427 2.177916 6.109096 8.577591 8.021635 7.373935 8.519394 6.927266 6.961483 7.065578 6.949124 4.719625 4.727177 9.074178 9.403739 10.428044 10.492143 9.543740 9.160774 2.489524 4.358814 0.000000 5.330114 4.601722 9.490823 7.636350 8.095813 6.234778 10.493398 10.020520 3.938745 3.435675 5.625923 3.448151 6.900747 2.179187 2.181411 1.094527 5.679382 8.006900 7.285230 7.003702 8.065565 7.862291 8.370391 8.118863 7.514172 6.195150 6.198578 10.369749 10.633749 11.480663 11.044532 10.171386 9.466428 4.344597 2.535391 2.517022 0.000000 3.279862 2.738923 5.760852 5.063965 4.569167 4.354249 6.953778 5.762636 2.983237 2.615536 2.176899 3.840633 3.464427 3.281597 4.313667 4.087616 1.094893 3.914632 4.723527 2.184780 3.444291 5.475534 6.013124 4.498246 3.705090 4.211300 5.187283 7.290550 6.984908 7.819074 6.800865 5.718769 5.119624 4.548098 3.662041 5.239815 4.904220 0.000000 5.666974 4.560907 5.247249 6.190585 5.284566 6.651533 6.663039 4.493061 6.338457 5.817971 3.415334 7.723280 2.164779 6.846922 8.522318 8.148600 3.916597 1.096769 2.767924 3.437920 2.179280 5.901060 7.175036 5.928815 4.336570 7.135074 7.501329 7.313861 7.174450 6.877054 4.831483 5.005533 3.400414 8.312763 6.766951 9.590103 8.988613 5.011393 0.000000 5.314549 3.882646 5.877898 6.100724 5.772228 6.423395 7.285536 5.676435 5.888435 5.255798 3.463537 7.289017 2.170332 6.232164 8.020158 7.569724 4.647451 2.674884 1.103377 4.890188 4.087846 5.469980 7.111493 6.667071 4.882441 7.195213 6.979079 7.622660 8.032315 7.547651 6.004831 6.472532 4.695563 7.944288 6.097266 9.103185 8.383317 5.605635 2.414921 0.000000 3.856838 2.730169 5.361149 4.882305 4.940746 4.986436 6.717100 5.594026 4.401143 3.924819 2.833509 5.754833 2.168321 4.998504 6.534508 6.222947 4.179856 3.313332 1.105110 4.864988 4.522773 4.208971 5.901801 5.862528 4.130334 5.855602 5.389464 6.835275 7.473106 7.173233 6.118237 6.406521 4.764314 6.377256 5.077976 7.588599 7.102462 4.919196 3.570282 1.795165 0.000000 4.948149 2.782998 6.772168 6.394048 6.280693 6.285922 8.200454 6.747027 5.097934 4.145259 2.885818 6.415566 2.174263 4.845323 6.885233 6.218185 4.221464 3.284066 1.105731 4.878665 4.507177 5.857386 7.464497 7.064721 5.314346 7.013436 6.730301 8.428210 8.861348 8.656199 7.288197 7.425552 5.767337 7.238713 4.540338 7.965721 6.914813 4.973177 3.513314 1.792636 1.769721 0.000000 4.996205 4.652078 5.504802 5.902218 4.776860 5.761349 6.649792 4.898078 5.220248 4.991901 3.428923 6.122781 3.953342 5.740991 6.740912 6.581111 2.173502 3.441559 5.467027 1.095702 2.182274 6.371510 6.761324 4.545273 3.952827 5.524898 6.802558 7.329802 6.512171 7.314692 5.814822 4.532069 4.255154 6.612099 5.940489 7.594407 7.338215 2.511705 4.348573 5.968263 5.938920 5.952683 0.000000 5.978502 5.324315 5.245888 6.424325 5.139725 6.779390 6.503892 4.182753 6.558304 6.206549 3.906102 7.752518 3.459499 7.150550 8.522445 8.265215 3.442470 2.181738 4.747800 2.181278 1.095385 6.564348 7.313699 5.311655 4.268782 6.874481 7.816493 7.346767 6.620375 6.827796 4.727414 4.091822 3.283823 8.252941 7.181653 9.494499 9.076999 4.353456 2.509672 4.772043 5.435152 5.405297 2.519818 0.000000 0.3774353 0.2292988 0.1655578 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= 249 249 249 249 249 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 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= 14878 NPrTT= 75201 LenC2= 13320 LenP2D= 41726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.40D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 250 250 250 250 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -903.286574523288 -903.392121821766 -0.105547298478 -903.590114735914 -0.197992914148 -903.106763060776 0.483351675139 -903.604524336176 -0.497761275400 -903.658857711795 -0.054333375620 -903.659356747648 -0.000499035853 -903.659372070853 -0.000015323205 -903.659376103107 -0.000004032254 -903.659236163488 0.000139939619 -903.659236797726 -0.000000634238 -903.659236610421 0.000000187305 -903.659237041552 -0.000000431131 -903.659237048881 -0.000000007330 -903.659237050420 -0.000000001538 -903.659237050676 -0.000000000256 -903.659237050665 0.000000000010 -903.659237051 17 8.998212163261e+02 -5.520235552454e+03 2.008689481524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.98875086e-01 -3.39897422e-01 6.87686414e-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 8 7 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 1 1 0.005076984 0.007129823 -0.003604381 0.000210608 -0.004620086 -0.002676083 -0.002649990 0.007312955 0.019890094 0.005185946 -0.003107306 -0.001418430 -0.005690279 0.003252439 -0.015904858 -0.001227172 0.004534120 -0.010921791 -0.003411410 -0.002835040 -0.017736196 0.000623505 -0.004262169 -0.017041964 -0.013404628 0.005540142 -0.000491687 -0.005258470 -0.008450135 -0.001034508 -0.002268777 0.010599588 -0.011737830 0.003904959 -0.002741156 0.001661981 0.001315128 -0.002820076 0.003812285 -0.003828720 -0.001638393 0.000467435 0.003288279 -0.010551061 0.004236585 -0.010436294 -0.005295850 0.003996835 -0.000043711 -0.004049105 0.004053795 0.000968438 0.006297303 0.000772627 -0.001821373 -0.008487878 -0.012820313 0.001894572 -0.001225217 0.010114517 0.000611633 0.011922206 0.001877461 0.000165501 -0.001818264 0.005880965 0.001438942 -0.000160018 0.002443810 0.003795124 0.000287432 0.004979592 0.008985710 0.000084924 -0.001840261 0.003804829 -0.001449696 0.003705900 0.003873534 -0.003442393 0.000056429 0.001523408 -0.002327176 0.000336539 -0.002008030 0.001886082 0.011124833 0.001270930 0.001898798 -0.000597434 0.002774994 0.002647179 -0.000572597 0.000113172 0.000879534 0.010983385 0.001096644 -0.000572147 0.001658364 0.005714642 -0.001582724 0.000123305 -0.001879821 0.002086510 -0.001173076 0.000549075 -0.003547457 0.001319928 -0.003404066 -0.003079784 0.001787802 -0.000527748 -0.004409841 0.002802924 -0.000026643 0.003489094 -0.003622281 0.001978593 0.005052759 -0.001487760 -0.000644686 0.000853246 0.001015060 -0.004916848 0.001306591 -0.001564723 0.001485781 0.000383382 0.004660704 0.001797735 0.005028866 0.002483021 0.019890094 0.005474521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -903.671377799530 -903.671404357587 -0.000026558057 -903.671404306285 0.000000051302 -903.671404439291 -0.000000133006 -903.671404474428 -0.000000035137 -903.671404477977 -0.000000003549 -903.671404478189 -0.000000000212 -903.671404478222 -0.000000000033 -903.671404478 8 8.990366662250e+02 -5.450317052597e+03 1.974182207119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 -18.793491 -18.793290 -13.980694 -9.969840 -9.963287 -9.957747 -9.957078 -9.911558 -9.910859 -9.909528 -9.908009 -9.908002 -9.906307 -9.903990 -9.900878 -9.898951 -9.898832 -9.898104 -9.896072 -9.895749 -9.880006 -0.981923 -0.963925 -0.826363 -0.782670 -0.767427 -0.717629 -0.697656 -0.684689 -0.671583 -0.656150 -0.628005 -0.624369 -0.609899 -0.572360 -0.569143 -0.535927 -0.531348 -0.519841 -0.507880 -0.490574 -0.470947 -0.437401 -0.432361 -0.430546 -0.419107 -0.416251 -0.409503 -0.403546 -0.394047 -0.387989 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0.02906 0.15666 1.17447 0.81385 0.77477 0.34972 0.82215 0.77735 0.92476 0.18299 -0.04847 -0.00567 1.17431 0.81413 0.74625 0.53288 0.94222 0.87845 0.81756 0.12613 0.07324 0.23886 1.17437 0.81395 0.75495 0.39530 0.78527 0.90696 0.89639 0.19906 -0.14849 -0.09859 1.17438 0.81407 0.75357 0.53870 0.93436 0.89431 0.79110 0.17714 0.04948 0.21450 1.17441 0.81412 0.75244 0.54502 0.90924 0.90677 0.78931 -0.03099 0.15503 0.22560 1.17438 0.81419 0.75209 0.52689 0.92512 0.89060 0.79807 0.05648 0.07329 0.22081 1.17433 0.81409 0.74994 0.51658 0.79947 0.93591 0.89945 0.25488 0.11408 0.08897 1.17441 0.81406 0.75281 0.54655 0.77215 0.91883 0.91758 0.25039 0.13630 0.11204 1.17419 0.81431 0.72390 0.72282 0.92888 0.93851 0.86521 0.23395 0.23466 0.15294 1.17441 0.81415 0.75365 0.53430 0.76982 0.90354 0.93067 0.24704 -0.02776 0.14166 1.17439 0.81418 0.75197 0.52326 0.78106 0.92597 0.90461 0.24863 0.11781 0.01219 0.50840 0.25527 0.51273 0.29151 0.51021 0.33272 0.51283 0.22403 0.51333 0.28610 0.51471 0.26683 0.51580 0.25995 0.50807 0.30926 0.51332 0.26525 0.51362 0.27114 0.50895 0.31043 0.51313 0.23346 0.51634 0.23189 0.51152 0.23134 0.51578 0.25908 0.51529 0.25490 0.51272 0.23375 0.51647 0.25110 0.51160 0.27693 0.50617 0.24749 0.50689 0.25469 0.51610 0.25878 0.51600 0.25957 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 O N 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 H H -0.261393 -0.310391 -0.081789 -0.423669 -0.332363 -0.297112 -0.622487 -0.625038 0.276623 0.164437 0.234078 -0.344038 0.320814 -0.341613 -0.240955 -0.231918 -0.347691 -0.395123 -0.789340 -0.241501 -0.254082 0.236329 0.195753 0.157071 0.263142 0.200575 0.218458 0.224246 0.182674 0.221434 0.215234 0.180618 0.253415 0.251771 0.257140 0.225142 0.229804 0.253528 0.232437 0.211467 0.246347 0.238420 0.225111 0.224437 0.00000 8.20576838e-01 -4.46521762e-01 6.18288798e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0857 -1.1349 1.5715 2.8474 -119.2744 -113.3345 -125.7293 -1.1350 1.9174 -3.5050 0.1717 6.1115 -6.2832 -1.1350 1.9174 -3.5050 1.7669 0.7993 -40.8614 0.4280 -23.7706 -12.8885 -10.5035 11.2888 4.9995 16.2517 -3975.0108 -4086.0836 -884.6630 -452.2246 111.0080 -520.4445 79.6323 143.1769 243.1287 -1351.4734 -871.0989 -868.6887 31.6489 18.0372 -217.7065 0 -903.6714045 9.577E-9 1.947E-5 0.1276417,4.5437747,-4.6714163,-0.8438767,1.4255031,-2.6058485 C01 [X(C18H23N1O2)] 0.8205768 -0.4465218 0.6182888 @ 0.000010107 -0.000000528 -0.000007750 0.000039464 0.000014728 -0.000046074 -0.000004665 0.000021381 -0.000034087 0.000021967 0.000027438 -0.000003973 -0.000030509 -0.000058170 0.000006925 -0.000029736 0.000000420 -0.000003377 0.000054528 -0.000002373 -0.000010639 -0.000047216 0.000085491 0.000044946 0.000009433 0.000018046 -0.000017166 -0.000039180 -0.000051960 0.000028331 -0.000013343 0.000007988 0.000037904 -0.000010175 0.000008724 0.000004594 0.000000140 0.000030164 -0.000008713 0.000027514 0.000043797 -0.000015258 -0.000003353 -0.000012543 0.000010278 0.000000234 -0.000030697 0.000012003 0.000003461 -0.000027470 -0.000037483 -0.000016709 -0.000027220 -0.000017959 0.000016926 -0.000007598 0.000001686 0.000000717 0.000022761 0.000008908 0.000005247 0.000004453 0.000020788 -0.000009694 -0.000001253 0.000010696 -0.000007250 -0.000002335 0.000007920 0.000019645 0.000005274 0.000016319 0.000012066 0.000007042 -0.000012159 0.000018991 0.000002373 0.000005495 0.000003055 -0.000005478 0.000015914 -0.000010875 0.000007541 0.000000252 -0.000011603 0.000001234 0.000017398 -0.000008922 0.000000803 0.000006566 0.000001972 -0.000014295 -0.000005576 0.000009395 -0.000012994 -0.000006519 0.000003446 -0.000016993 -0.000017649 0.000009480 -0.000006227 -0.000002385 -0.000004281 -0.000010282 -0.000000392 0.000011203 -0.000001420 0.000002429 -0.000005293 0.000003168 -0.000001961 -0.000001855 -0.000000029 0.000008460 0.000002983 -0.000000062 -0.000007148 0.000001413 0.000003483 0.000003560 -0.000008756 -0.000011785 -0.000005154 -0.000011047 -0.000016543 -0.000007119 -0.000001855 -0.000004690 0.000002559 -0.000007072 0.000006635 -0.000005388 262.19809999999984 AuxInfo=1/0/N:19,7,8,21,20,15,16,4,18,17,12,14,5,6,13,11,9,10,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:44OONCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s3;s3;s1;s2s9;s2;s9;s11;s10;s12;s14s15;s11;s13;s13;s17;s18s20;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s12;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000213413 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:19,7,8,21,20,15,16,4,18,17,12,14,5,6,13,11,9,10,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:44OONCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s3;s3;s1;s2s9;s2;s9;s11;s10;s12;s14s15;s11;s13;s13;s17;s18s20;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s12;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6565.inp" -scrdir="/scratch/" chk=000213413-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 000213413 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 16 14 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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| 0.000145 0.000050 0.118568 0.026079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.494893e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1673.4267640421 256 596 256 77 77 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 0 262.19809999999984 AuxInfo=1/0/N:19,7,8,21,20,15,16,4,18,17,12,14,5,6,13,11,9,10,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:44OONCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s3;s3;s1;s2s9;s2;s9;s11;s10;s12;s14s15;s11;s13;s13;s17;s18s20;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s12;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.759571 0.000000 4.271962 5.972760 0.000000 2.419123 4.889811 2.517156 0.000000 2.955063 4.939742 1.480540 1.543243 0.000000 1.478651 4.237740 3.873176 1.529293 2.554881 0.000000 5.279984 7.299279 1.475735 3.104363 2.472163 4.510327 0.000000 5.077708 6.243853 1.477673 3.812849 2.452557 4.980546 2.443573 0.000000 1.395296 2.469652 5.616173 3.732346 4.245100 2.465091 6.610010 6.320220 0.000000 2.392781 1.415936 6.334444 4.800771 5.074834 3.751402 7.508662 6.798694 1.427356 0.000000 3.036689 1.421070 5.248578 4.743648 4.351098 4.398351 6.650446 5.233934 3.169566 2.455235 0.000000 2.495341 3.749712 6.536139 4.410176 5.100503 2.910446 7.325516 7.354577 1.416251 2.449482 4.502938 0.000000 3.910096 2.399183 5.112637 5.115456 4.592869 5.152619 6.582990 4.895549 4.346666 3.693885 1.421376 5.742103 0.000000 3.694631 2.425590 7.714364 6.112348 6.419273 4.924261 8.864144 8.143505 2.460569 1.405547 3.500221 2.828239 4.734310 0.000000 3.764701 4.230551 7.885252 5.817185 6.443528 4.324553 8.715490 8.615425 2.453507 2.817686 5.142883 1.414815 6.457246 2.441574 0.000000 4.236052 3.726022 8.407564 6.547151 7.015105 5.161610 9.408862 8.971042 2.844236 2.445656 4.747132 2.454705 6.044230 1.415279 1.411178 0.000000 3.339358 2.485275 5.253420 4.909284 4.252073 4.493247 6.565870 5.098546 3.388232 2.917047 1.411198 4.506459 2.478788 3.800959 5.116649 4.832711 0.000000 4.811720 3.689749 4.945720 5.590119 4.698683 5.866501 6.398808 4.326873 5.389674 4.864250 2.421440 6.748394 1.414991 5.891177 7.518698 7.159182 2.819828 0.000000 4.431337 2.790932 5.727534 5.562932 5.349376 5.659014 7.158401 5.683629 4.866809 4.166020 2.546897 6.256503 1.513964 5.133112 6.936089 6.466779 3.857681 2.567345 0.000000 4.377317 3.758679 5.097919 5.412417 4.381121 5.312875 6.388068 4.562738 4.671981 4.323357 2.436703 5.756583 2.857654 5.190979 6.427819 6.192834 1.413005 2.444509 4.371392 0.000000 5.020597 4.229365 4.942839 5.736309 4.605943 5.948676 6.303635 4.144902 5.537540 5.130065 2.810741 6.768851 2.472659 6.093728 7.520810 7.236617 2.448067 1.415821 3.871659 1.412774 0.000000 2.641924 4.750431 2.719177 1.105099 2.167533 2.167915 3.440718 3.986286 3.978502 4.871020 4.705451 4.815237 4.850619 6.213485 6.176742 6.777356 5.171579 5.428587 5.011146 5.720530 5.841689 0.000000 3.369749 5.957046 2.824627 1.107951 2.198208 2.139890 2.845968 4.250123 4.572492 5.759688 5.841021 5.003915 6.208351 7.013012 6.414942 7.299745 5.931124 6.620033 6.623331 6.370610 6.704247 1.783750 0.000000 3.364457 5.437084 2.164708 2.187630 1.124837 2.797672 2.720524 2.862392 4.458311 5.373930 4.801394 5.101478 5.244436 6.618812 6.402897 7.070063 4.374495 5.251132 6.187562 4.405888 4.863189 3.096460 2.542991 0.000000 2.557550 4.021463 2.104075 2.159196 1.104352 2.753849 3.399021 2.554686 3.765779 4.334510 3.292397 4.834225 3.525626 5.690244 6.081441 6.449084 3.242707 3.659545 4.405635 3.405484 3.613328 2.508883 3.090952 1.790822 0.000000 2.121359 4.739372 4.199878 2.191910 2.797000 1.110715 4.689421 5.201217 2.740867 4.071902 4.781098 2.845064 5.688271 5.106195 4.199147 5.164704 4.546463 6.272954 6.407533 5.282913 6.106865 3.101156 2.535903 2.574729 3.073072 0.000000 2.119870 4.715763 4.698308 2.188851 3.521302 1.109078 5.179614 5.920916 2.757548 4.089691 5.147102 2.861892 5.898124 5.116713 4.209618 5.171896 5.389373 6.749462 6.192562 6.322235 6.948608 2.531725 2.460126 3.804036 3.784216 1.806837 0.000000 5.162339 7.417548 2.131746 2.780402 2.743312 4.183854 1.103691 3.402117 6.482663 7.506287 6.968914 7.076022 6.988252 8.842918 8.488185 9.284727 6.989930 7.007426 7.426198 7.014762 7.025012 3.070435 2.197996 3.055952 3.771214 4.442084 4.645629 0.000000 5.633917 7.727394 2.175225 3.590202 2.801379 4.786852 1.121725 2.803526 6.868567 7.817987 7.015491 7.460936 7.090319 9.117840 8.819007 9.572070 6.706245 6.823579 7.843401 6.435916 6.497889 4.188143 3.254232 2.576566 3.745372 4.701735 5.516998 1.800949 0.000000 6.217049 8.059498 2.117769 4.062073 3.417664 5.527475 1.104763 2.646506 7.575787 8.396885 7.348179 8.358647 7.093635 9.775260 9.748429 10.392394 7.329621 6.782550 7.576643 7.031687 6.751936 4.197036 3.809414 3.746809 4.210638 5.774415 6.158454 1.781287 1.800590 0.000000 6.033959 7.114213 2.122317 4.605064 3.404339 5.900139 2.677582 1.105443 7.314607 7.763065 6.104790 8.372819 5.572447 9.122520 9.649631 9.991336 6.071999 4.902949 6.196744 5.465489 4.842329 4.623851 4.921964 3.864037 3.572056 6.188588 6.768103 3.656108 3.150724 2.400996 0.000000 5.469438 6.678427 2.180651 4.303781 2.812987 5.312908 2.782964 1.120889 6.609360 7.116310 5.585763 7.539989 5.419052 8.396340 8.759890 9.149111 5.161697 4.733673 6.410524 4.451989 4.206606 4.714468 4.662409 2.773636 2.954860 5.300551 6.319826 3.819226 2.678990 3.067663 1.799668 0.000000 4.747048 5.457110 2.120631 3.992326 2.664803 4.975192 3.396368 1.103914 5.905617 6.172048 4.357411 7.069614 3.881664 7.493248 8.249337 8.442657 4.320015 3.233996 4.718155 3.755482 3.162416 4.036059 4.671168 3.213830 2.288685 5.281091 5.944527 4.230734 3.813625 3.649500 1.791293 1.798016 0.000000 2.778487 4.645778 6.381741 4.115073 4.959424 2.595290 6.967099 7.341684 2.183306 3.447137 5.271438 1.093856 6.441748 3.921994 2.173388 3.440056 5.195789 7.363406 6.965448 6.324720 7.326572 4.651077 4.484792 4.858534 4.933445 2.347126 2.359629 6.608666 7.039905 8.029607 8.342706 7.491625 7.219635 0.000000 4.543246 2.616193 8.359462 6.949882 7.145530 5.870722 9.594877 8.653326 3.439046 2.151021 3.635694 3.922296 4.723021 1.094458 3.445079 2.196224 4.036013 5.868370 5.033728 5.348284 6.142813 6.967102 7.907434 7.396354 6.312624 6.098102 6.105667 9.641210 9.881690 10.453202 9.594343 8.924133 7.898263 5.016102 0.000000 4.659558 5.325714 8.657733 6.500585 7.201878 4.973727 9.367953 9.450909 3.440590 3.913098 6.218157 2.171925 7.541619 3.437100 1.095427 2.177917 6.109097 8.577591 8.021635 7.373935 8.519394 6.927266 6.961483 7.065578 6.949124 4.719624 4.727177 9.074178 9.403739 10.428044 10.492143 9.543740 9.160774 2.489524 4.358814 0.000000 5.330114 4.601722 9.490823 7.636350 8.095813 6.234778 10.493398 10.020521 3.938745 3.435675 5.625923 3.448151 6.900747 2.179187 2.181410 1.094527 5.679382 8.006900 7.285230 7.003702 8.065566 7.862291 8.370391 8.118863 7.514172 6.195149 6.198578 10.369749 10.633749 11.480663 11.044532 10.171386 9.466428 4.344597 2.535391 2.517022 0.000000 3.279862 2.738923 5.760851 5.063964 4.569167 4.354249 6.953777 5.762636 2.983237 2.615535 2.176899 3.840633 3.464427 3.281597 4.313667 4.087615 1.094894 3.914632 4.723527 2.184780 3.444291 5.475534 6.013124 4.498247 3.705090 4.211300 5.187283 7.290550 6.984908 7.819075 6.800865 5.718769 5.119624 4.548098 3.662041 5.239815 4.904220 0.000000 5.666974 4.560906 5.247249 6.190584 5.284566 6.651532 6.663039 4.493061 6.338457 5.817971 3.415334 7.723279 2.164778 6.846921 8.522318 8.148599 3.916596 1.096768 2.767924 3.437920 2.179280 5.901059 7.175036 5.928815 4.336569 7.135074 7.501329 7.313861 7.174449 6.877054 4.831482 5.005532 3.400414 8.312763 6.766950 9.590103 8.988613 5.011393 0.000000 5.314549 3.882646 5.877898 6.100723 5.772228 6.423395 7.285536 5.676435 5.888435 5.255798 3.463537 7.289017 2.170333 6.232164 8.020158 7.569724 4.647451 2.674884 1.103377 4.890188 4.087846 5.469980 7.111493 6.667071 4.882440 7.195213 6.979079 7.622659 8.032315 7.547651 6.004830 6.472532 4.695562 7.944288 6.097266 9.103185 8.383317 5.605635 2.414921 0.000000 3.856838 2.730169 5.361149 4.882305 4.940746 4.986436 6.717101 5.594027 4.401143 3.924820 2.833509 5.754833 2.168322 4.998503 6.534508 6.222947 4.179855 3.313332 1.105110 4.864988 4.522773 4.208972 5.901801 5.862529 4.130334 5.855602 5.389464 6.835275 7.473107 7.173234 6.118238 6.406522 4.764314 6.377256 5.077976 7.588599 7.102462 4.919196 3.570282 1.795165 0.000000 4.948150 2.782999 6.772169 6.394048 6.280694 6.285922 8.200455 6.747027 5.097934 4.145259 2.885819 6.415566 2.174264 4.845323 6.885233 6.218186 4.221464 3.284066 1.105731 4.878666 4.507177 5.857387 7.464497 7.064722 5.314346 7.013437 6.730301 8.428209 8.861349 8.656200 7.288197 7.425553 5.767337 7.238713 4.540339 7.965722 6.914813 4.973177 3.513314 1.792636 1.769721 0.000000 4.996205 4.652077 5.504803 5.902218 4.776860 5.761349 6.649792 4.898079 5.220247 4.991901 3.428923 6.122781 3.953342 5.740991 6.740912 6.581110 2.173502 3.441560 5.467027 1.095702 2.182275 6.371511 6.761324 4.545274 3.952827 5.524898 6.802558 7.329802 6.512172 7.314693 5.814823 4.532069 4.255154 6.612099 5.940488 7.594406 7.338215 2.511704 4.348573 5.968264 5.938920 5.952683 0.000000 5.978502 5.324314 5.245887 6.424324 5.139725 6.779390 6.503892 4.182753 6.558304 6.206549 3.906102 7.752518 3.459499 7.150549 8.522445 8.265214 3.442469 2.181738 4.747801 2.181278 1.095385 6.564348 7.313699 5.311655 4.268782 6.874481 7.816493 7.346766 6.620375 6.827797 4.727413 4.091821 3.283823 8.252940 7.181652 9.494499 9.076998 4.353455 2.509672 4.772043 5.435153 5.405297 2.519817 0.000000 C18H23NO2 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 0 262.19809999999984 AuxInfo=1/0/N:19,7,8,21,20,15,16,4,18,17,12,14,5,6,13,11,9,10,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:44OONCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s3;s3;s1;s2s9;s2;s9;s11;s10;s12;s14s15;s11;s13;s13;s17;s18s20;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s12;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3774353 0.2292988 0.1655578 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= 14878 NPrTT= 75201 LenC2= 13320 LenP2D= 41726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.40D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 250 250 250 250 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -903.316341111670 -903.411841772700 -0.095500661030 -903.602764515656 -0.190922742956 -903.110725557733 0.492038957922 -903.615559115720 -0.504833557987 -903.670949969124 -0.055390853404 -903.671439099713 -0.000489130589 -903.671459379311 -0.000020279598 -903.671463386315 -0.000004007004 -903.671447276542 0.000016109774 -903.671447376154 -0.000000099613 -903.671447577837 -0.000000201683 -903.671447730840 -0.000000153003 -903.671447741750 -0.000000010909 -903.671447742278 -0.000000000528 -903.671447742382 -0.000000000104 -903.671447742373 0.000000000010 -903.671447742 17 8.990365055227e+02 -5.450316860132e+03 1.974182142825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589873. 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= 32896 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= 1.38D-14 1.00D-09 XBig12= 4.05D+02 7.21D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 9.97D+01 1.64D+00. 132 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 4.03D-01 5.54D-02. 132 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.12D-04 6.29D-04. 72 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.60D-08 1.12D-05. 5 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.68D-12 8.39D-08. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 7.63D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 608 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.223 -29.118 202.131 -3.321 8.638 162.702 426.997 -58.094 351.368 -10.610 33.665 314.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4637.700S 2017-11-17T04:13:52.000+01:00 -18.79352 -18.79330 -13.98067 -9.96985 -9.96328 -9.95774 -9.95710 -9.91155 -9.91086 -9.90952 -9.90801 -9.90800 -9.90631 -9.90398 -9.90088 -9.89895 -9.89885 -9.89810 -9.89606 -9.89576 -9.88001 -0.98193 -0.96393 -0.82636 -0.78267 -0.76743 -0.71762 -0.69766 -0.68469 -0.67159 -0.65615 -0.62800 -0.62437 -0.60990 -0.57236 -0.56914 -0.53592 -0.53135 -0.51984 -0.50787 -0.49057 -0.47095 -0.43740 -0.43236 -0.43055 -0.41911 -0.41625 -0.40950 -0.40354 -0.39405 -0.38799 -0.38337 -0.36742 -0.36429 -0.36212 -0.35326 -0.35053 -0.33915 -0.33641 -0.33460 -0.33118 -0.32187 -0.31559 -0.31506 -0.30993 -0.30305 -0.30074 -0.29235 -0.28744 -0.28017 -0.27661 -0.27403 -0.22431 -0.21399 -0.19696 -0.18596 -0.15212 -0.04110 -0.03251 -0.02650 -0.02009 0.03784 0.07422 0.07719 0.08590 0.09429 0.10086 0.10696 0.10956 0.10999 0.12113 0.12299 0.12866 0.13053 0.13532 0.13720 0.14080 0.14402 0.14801 0.15169 0.15460 0.15630 0.16124 0.17025 0.17517 0.18251 0.18544 0.18800 0.19260 0.19537 0.20057 0.20368 0.20893 0.21494 0.22117 0.22506 0.22944 0.24000 0.24530 0.24979 0.26050 0.26498 0.26884 0.27347 0.27825 0.28357 0.28790 0.29300 0.29865 0.30063 0.31085 0.31854 0.32636 0.32870 0.34202 0.34414 0.35301 0.35779 0.36104 0.36492 0.36747 0.36947 0.37529 0.37693 0.38217 0.38833 0.39334 0.39671 0.39950 0.40451 0.40888 0.41655 0.42245 0.43075 0.44173 0.44455 0.44791 0.45460 0.45647 0.46587 0.47642 0.48886 0.49063 0.50319 0.50808 0.50911 0.52345 0.53447 0.55045 0.56991 0.57490 0.59792 0.61188 0.62541 0.62581 0.63900 0.64268 0.64818 0.67191 0.67995 0.68561 0.70905 0.72801 0.75813 0.76634 0.78490 0.83902 0.84471 0.85916 0.89011 0.90124 0.90351 0.90737 0.92197 0.93098 0.93754 0.94518 0.94994 0.96406 0.98075 0.98253 0.99198 1.00418 1.01910 1.03599 1.04638 1.06732 1.07659 1.08137 1.09502 1.10517 1.11823 1.13182 1.14355 1.14644 1.16289 1.16882 1.19432 1.20650 1.22108 1.23823 1.24638 1.26035 1.28383 1.30377 1.31694 1.33787 1.35615 1.38842 1.40610 1.47490 1.49085 1.52795 1.82092 1.84573 22.28305 22.31652 22.49296 22.52944 22.54319 22.55391 22.58016 22.58945 22.60888 22.62201 22.63919 22.65133 22.66353 22.66726 22.67730 22.70658 22.77070 22.79178 31.54016 41.57442 41.59729 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 O N 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 H H -0.261239 -0.310178 -0.081884 -0.423524 -0.332450 -0.297028 -0.622459 -0.624916 0.276107 0.164557 0.233487 -0.343760 0.321030 -0.341454 -0.240957 -0.231968 -0.347511 -0.395177 -0.789435 -0.241447 -0.254091 0.236308 0.195711 0.157090 0.263186 0.200559 0.218439 0.224236 0.182657 0.221427 0.215214 0.180618 0.253382 0.251737 0.257079 0.225141 0.229820 0.253507 0.232415 0.211459 0.246370 0.238419 0.225094 0.224430 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 O O N C C C C C C C C C C C C C C C C C C -0.261239 -0.310178 -0.081884 0.008495 0.087826 0.121971 0.005862 0.024299 0.276107 0.164557 0.233487 -0.092023 0.321030 -0.084375 -0.015816 -0.002148 -0.094004 -0.162762 -0.093188 -0.016353 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225.2496 235.0567 245.8719 252.7115 290.8010 318.7848 335.6814 383.4611 409.6946 417.6197 434.1879 439.7202 483.4883 487.1973 514.8327 538.5616 547.3197 573.7082 595.9045 613.5300 704.3362 712.5613 736.2675 744.7578 753.9165 764.6183 783.5716 800.8518 822.1140 843.1594 853.2097 859.6888 903.6275 923.9500 925.6214 931.6474 967.2463 972.0075 985.1539 1030.4927 1035.5725 1036.5305 1042.2107 1044.2162 1047.3260 1086.1967 1093.3190 1094.7034 1099.9486 1109.2226 1138.0581 1164.5577 1165.5287 1169.6975 1174.2526 1184.1644 1208.2508 1222.1375 1246.0330 1261.2064 1266.8966 1268.0909 1281.1001 1298.0646 1329.0373 1362.9468 1382.0024 1384.2961 1386.1579 1401.6186 1420.6325 1426.5420 1434.8557 1443.7141 1451.6788 1457.7338 1463.1808 1467.5533 1469.5830 1476.4891 1476.8123 1479.6149 1480.8250 1486.8037 1487.5114 1583.1092 1593.7213 1607.6775 1609.9483 2806.0109 2834.3196 2853.7238 2949.6701 2983.2226 2994.5223 3014.7952 3017.0065 3024.4909 3047.7579 3062.7983 3068.7803 3079.1344 3082.2157 3091.0149 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