Gaussian 09 GINC-KIMIK2034 CBGUSER 000209626 EM64L-G09RevD.01 12-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 280.19349999999986 0 1 AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,7,8,10,9,6,13,12,11,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,20.1,21.1/rA:38OO1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s8;s7;s1s2s4;s3s5s6;s1s9;s9;s13;s10;s10;s14;s15s18;s16;s17;s20s21;s6;s7;s7;s8;s8;s14;s15;s16;s17;s18;s19;s5;s5;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26636.inp" -scrdir="/scratch/" chk=000209626.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 000209626 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 11 13 11 12 6 8 11 12 34 35 7 12 23 10 24 25 9 26 27 13 14 16 17 15 18 28 19 29 20 30 21 31 19 32 33 22 36 22 37 38 1.3966 1.3951 1.2136 1.2187 1.4893 1.4896 1.3944 1.3855 1.0092 1.0146 1.5371 1.5527 1.1322 1.5039 1.1152 1.1139 1.4988 1.1212 1.1198 1.4012 1.401 1.4027 1.4033 1.3998 1.3974 1.09 1.3953 1.0891 1.3979 1.0884 1.397 1.089 1.4021 1.0892 1.0907 1.3981 1.089 1.3989 1.0891 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 8 12 12 34 4 4 4 7 7 12 6 6 6 10 10 24 4 4 4 9 9 26 8 8 13 7 7 16 1 1 2 3 3 5 1 1 9 9 9 18 13 13 19 10 10 20 10 10 21 14 14 19 15 15 18 16 16 22 17 17 22 20 20 21 1 4 4 4 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 20 20 20 21 21 21 22 22 22 13 8 11 11 34 35 35 7 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 13 14 14 16 17 17 2 4 4 5 6 6 9 15 15 18 28 28 19 29 29 20 30 30 21 31 31 19 32 32 18 33 33 22 36 36 22 37 37 21 38 38 120.4102 118.7694 117.1188 122.3427 119.9731 122.7535 116.6317 113.1138 108.1808 107.6597 110.2204 108.3408 109.2412 111.8655 108.836 111.1962 111.1029 110.0686 103.4614 111.0148 108.297 109.6062 110.9762 110.204 106.6241 119.9419 122.0827 117.9637 119.9951 120.333 119.6709 116.1307 118.55 125.3028 121.3815 123.6499 114.9611 121.9256 114.9733 123.0948 120.0716 119.9448 119.9834 117.6927 120.1186 122.1887 120.0324 120.2644 119.7032 120.0418 120.0619 119.8941 120.6413 119.7066 119.6521 120.5351 119.6048 119.8601 120.2254 119.7965 119.9781 120.227 119.8253 119.9476 119.8024 120.1128 120.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 8 8 8 11 11 11 6 6 6 11 11 11 6 6 8 8 34 34 35 35 4 4 4 12 12 12 23 23 23 4 4 7 7 23 23 6 6 24 24 25 25 4 4 26 26 27 27 8 8 14 14 8 8 13 13 7 7 17 17 7 7 16 16 1 1 9 9 9 9 28 28 13 13 29 29 10 10 30 30 10 10 31 31 14 14 32 32 16 16 36 36 17 17 37 37 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 11 11 13 13 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 10 10 10 10 10 10 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 2 4 9 15 7 12 23 7 12 23 9 26 27 9 26 27 1 2 1 2 3 6 3 6 10 24 25 10 24 25 10 24 25 3 5 3 5 3 5 16 17 16 17 16 17 13 14 13 14 13 14 1 15 1 15 18 28 18 28 20 30 20 30 21 31 21 31 19 29 19 29 19 32 19 32 18 33 18 33 22 36 22 36 22 37 22 37 15 33 15 33 21 38 21 38 20 38 20 38 -176.9762 1.6218 -11.0054 169.8754 -46.8501 75.5426 -166.5157 147.9337 -89.6736 28.268 167.2048 45.1363 -70.818 -28.3894 -150.458 93.5877 -175.9999 2.4577 19.352 -162.1904 3.3365 -177.6269 173.8409 -7.1225 -86.3825 150.4697 37.1353 152.3695 29.2217 -84.1127 32.8915 -90.2563 156.4093 -101.5641 79.4239 22.5809 -156.431 141.5108 -37.5012 -109.8004 70.57 12.0543 -167.5753 126.0484 -53.5812 18.4139 -162.8538 138.9089 -42.3589 -103.2142 75.5181 -0.3625 178.6844 -179.1464 -0.0995 -178.4953 1.325 0.261 -179.9187 -179.4914 0.4876 0.1407 -179.8803 179.5925 -0.9427 -0.0383 179.4264 178.9441 -0.9624 -0.1635 179.93 -0.1616 179.8545 -179.9818 0.0343 0.2669 -179.8453 -179.8286 0.0592 -0.112 179.962 179.9088 -0.0172 -0.0933 179.7927 -179.559 0.327 -0.1112 -179.9987 179.8727 -0.0147 -0.0197 -179.9163 179.9062 0.0097 0.1225 -179.9809 -179.7634 0.1332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11946 LenP2D= 38273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.87D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00166 0.00376 0.00565 0.00955 0.01101 0.01480 0.01642 0.01698 0.01748 0.01898 0.02031 0.02071 0.02082 0.02090 0.02099 0.02107 0.02109 0.02114 0.02115 0.02120 0.02126 0.02129 0.02145 0.02198 0.02384 0.02664 0.03671 0.04143 0.04595 0.04982 0.05393 0.05543 0.05999 0.06756 0.07599 0.09804 0.09927 0.11448 0.13357 0.15446 0.15539 0.15935 0.15995 0.16000 0.16002 0.16003 0.16016 0.16030 0.16063 0.16230 0.19173 0.20108 0.21867 0.21979 0.22006 0.22569 0.23040 0.23481 0.23801 0.23916 0.24521 0.24613 0.24765 0.25629 0.25814 0.26973 0.28787 0.29991 0.31018 0.31578 0.31630 0.31845 0.32034 0.32387 0.32805 0.33987 0.34734 0.34831 0.34902 0.34924 0.34931 0.34972 0.34997 0.35081 0.35447 0.37192 0.38363 0.40749 0.41708 0.41982 0.42244 0.43763 0.44491 0.45309 0.45482 0.45745 0.45867 0.45901 0.46055 0.46181 0.46616 0.46969 0.47480 0.49495 0.53283 0.76352 0.97306 RFO step: Lambda=-3.23390043D-08. 1 2 0.00087674 0.00000050 0.00000070 0.00000065 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 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 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 2.66824 2.69066 2.38331 2.39540 2.82917 2.80578 2.61124 2.60258 1.92824 1.94180 2.90997 2.95007 2.08516 2.88235 2.09555 2.08774 2.86192 2.08550 2.09942 2.66144 2.67089 2.68155 2.68215 2.66036 2.66851 2.07215 2.66590 2.06674 2.67004 2.07144 2.67007 2.07430 2.67602 2.06865 2.06907 2.67160 2.07084 2.67172 2.07095 2.07045 2.10569 2.06322 2.02392 2.16988 2.07451 2.09380 2.10518 1.98673 1.90059 1.83923 1.92641 1.92338 1.88307 2.02129 1.84302 1.91284 1.90978 1.93861 1.82576 1.94673 1.88569 1.90886 1.90979 1.93564 1.87507 2.09052 2.13048 2.06208 2.13602 2.08123 2.06533 2.05328 2.05939 2.17047 2.16247 2.13947 1.98099 2.11493 2.03192 2.13612 2.10580 2.08264 2.09474 2.07160 2.08103 2.13055 2.10773 2.09863 2.07683 2.11328 2.08137 2.08850 2.09375 2.09305 2.09638 2.09698 2.08804 2.09816 2.10065 2.08857 2.09396 2.09493 2.09202 2.09623 2.08444 2.09906 2.09969 -3.04804 0.08412 -0.20922 2.95441 -0.75017 1.40717 -2.85968 2.62441 -1.50143 0.51490 2.96584 0.86617 -1.16972 -0.42983 -2.52950 1.71779 -3.13387 -0.00240 0.25664 -2.89508 0.03578 -3.08212 3.02916 -0.08875 -0.91294 -3.02886 1.29660 -3.05621 1.11105 -0.84667 1.14882 -0.96710 -2.92482 -1.75385 1.36441 0.43899 -2.72594 2.54147 -0.62346 -0.57509 2.60460 1.50462 -1.59887 -2.77159 0.40810 0.28597 -2.87169 2.37142 -0.78625 -1.84631 1.27922 0.00289 3.12110 -3.12326 -0.00504 -3.11621 0.02429 0.00956 -3.13312 -3.10069 0.04282 0.00313 -3.13654 3.09898 -0.03392 -0.00606 -3.13896 3.11705 -0.02420 -0.00221 3.13972 -0.00689 3.13887 3.13580 -0.00162 0.00505 -3.14018 -3.13690 0.00106 0.00071 -3.13924 3.14041 0.00046 0.00514 -3.13817 3.13800 -0.00530 -0.00059 -3.13853 3.13682 -0.00111 -0.00173 -3.14121 3.13822 -0.00126 -0.00116 3.13832 -3.14104 -0.00156 0.00000 0.00001 0.00005 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 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 -0.00001 0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00005 0.00003 -0.00003 0.00001 -0.00005 0.00000 0.00002 0.00001 0.00015 -0.00001 -0.00005 -0.00004 0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00005 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00004 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00004 0.00001 0.00009 0.00005 -0.00011 -0.00005 0.00006 -0.00013 -0.00002 0.00005 -0.00005 0.00008 -0.00016 -0.00005 -0.00007 0.00015 0.00001 0.00016 0.00000 -0.00005 -0.00005 0.00004 0.00004 0.00003 0.00004 -0.00005 0.00001 -0.00014 0.00013 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0.00006 0.00006 0.00006 -0.00006 0.00006 -0.00007 0.00005 0.00002 0.00005 0.00002 0.00010 0.00005 0.00010 0.00004 -0.00016 -0.00011 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00002 0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00006 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00008 -0.00007 0.00001 -0.00003 -0.00004 0.00002 -0.00003 -0.00005 0.00002 0.00000 0.00005 -0.00003 0.00000 0.00002 0.00006 -0.00007 0.00004 -0.00003 0.00002 0.00005 -0.00004 0.00005 -0.00005 -0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00013 -0.00014 -0.00030 -0.00028 -0.00027 0.00022 0.00024 0.00025 0.00008 0.00013 0.00016 -0.00049 -0.00044 -0.00041 -0.00018 -0.00019 0.00036 0.00036 0.00013 0.00015 -0.00026 -0.00023 0.00008 0.00002 -0.00003 0.00009 0.00003 -0.00002 0.00002 -0.00004 -0.00009 0.00018 0.00016 0.00019 0.00017 0.00023 0.00021 -0.00077 -0.00081 -0.00074 -0.00078 -0.00070 -0.00074 0.00030 0.00027 0.00028 0.00026 0.00023 0.00020 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00004 0.00001 0.00001 0.00007 -0.00007 0.00011 -0.00004 0.00003 0.00011 -0.00001 0.00008 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00000 0.00003 -0.00002 -0.00009 -0.00009 0.00005 0.00005 -0.00010 0.00009 -0.00019 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00012 0.00007 -0.00008 -0.00012 0.00002 0.00003 0.00007 0.00005 0.00004 0.00001 -0.00005 0.00000 0.00002 0.00002 0.00020 -0.00007 -0.00005 -0.00005 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00007 -0.00008 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00004 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00001 -0.00006 -0.00001 -0.00007 0.00002 0.00007 -0.00014 -0.00009 0.00007 -0.00015 -0.00007 0.00007 -0.00005 0.00013 -0.00019 -0.00005 -0.00005 0.00021 -0.00007 0.00020 -0.00003 -0.00003 0.00000 0.00000 0.00009 -0.00003 0.00001 -0.00001 0.00000 -0.00013 0.00011 0.00002 -0.00004 0.00002 0.00002 0.00005 -0.00007 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00010 0.00008 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00003 0.00000 -0.00003 -0.00015 0.00001 -0.00013 -0.00007 -0.00023 -0.00020 -0.00016 0.00004 0.00007 0.00011 0.00023 0.00027 0.00032 -0.00008 -0.00004 0.00001 -0.00019 -0.00002 0.00010 0.00028 0.00043 0.00044 -0.00082 -0.00081 0.00072 0.00060 0.00042 0.00081 0.00070 0.00052 0.00064 0.00052 0.00035 0.00053 0.00053 0.00056 0.00056 0.00062 0.00062 -0.00147 -0.00151 -0.00150 -0.00154 -0.00117 -0.00122 -0.00005 -0.00003 -0.00011 -0.00010 -0.00009 -0.00007 0.00015 0.00008 0.00014 0.00007 -0.00006 -0.00005 -0.00005 -0.00003 -0.00011 -0.00024 -0.00006 -0.00020 0.00013 0.00022 0.00010 0.00018 -0.00011 -0.00008 -0.00005 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00005 -0.00002 -0.00002 0.00011 0.00011 -0.00004 0.00003 -0.00013 -0.00006 0.00002 0.00004 0.00003 0.00006 0.00008 0.00007 0.00007 0.00006 -0.00004 -0.00004 -0.00012 -0.00011 2.66826 2.69069 2.38339 2.39544 2.82921 2.80579 2.61120 2.60258 1.92826 1.94182 2.91016 2.95001 2.08511 2.88230 2.09555 2.08772 2.86190 2.08548 2.09940 2.66145 2.67088 2.68162 2.68208 2.66034 2.66851 2.07215 2.66590 2.06675 2.66999 2.07146 2.67009 2.07434 2.67602 2.06865 2.06907 2.67164 2.07084 2.67170 2.07094 2.07046 2.10564 2.06321 2.02386 2.16990 2.07458 2.09366 2.10509 1.98680 1.90044 1.83917 1.92648 1.92332 1.88320 2.02110 1.84297 1.91278 1.91000 1.93854 1.82596 1.94669 1.88565 1.90886 1.90979 1.93573 1.87504 2.09053 2.13047 2.06208 2.13589 2.08135 2.06534 2.05325 2.05941 2.17049 2.16252 2.13940 1.98102 2.11494 2.03191 2.13612 2.10581 2.08264 2.09474 2.07161 2.08103 2.13054 2.10772 2.09860 2.07686 2.11329 2.08128 2.08858 2.09374 2.09303 2.09640 2.09697 2.08802 2.09819 2.10063 2.08859 2.09396 2.09490 2.09207 2.09621 2.08446 2.09906 2.09966 -3.04819 0.08413 -0.20935 2.95434 -0.75040 1.40697 -2.85984 2.62445 -1.50137 0.51501 2.96607 0.86644 -1.16940 -0.42991 -2.52954 1.71780 -3.13406 -0.00242 0.25674 -2.89480 0.03621 -3.08169 3.02834 -0.08956 -0.91222 -3.02826 1.29702 -3.05540 1.11175 -0.84615 1.14946 -0.96657 -2.92448 -1.75332 1.36494 0.43955 -2.72538 2.54209 -0.62284 -0.57656 2.60309 1.50313 -1.60041 -2.77276 0.40689 0.28592 -2.87173 2.37130 -0.78634 -1.84639 1.27914 0.00304 3.12119 -3.12313 -0.00497 -3.11628 0.02425 0.00951 -3.13315 -3.10080 0.04258 0.00307 -3.13674 3.09912 -0.03370 -0.00596 -3.13878 3.11694 -0.02428 -0.00226 3.13970 -0.00688 3.13887 3.13579 -0.00165 0.00505 -3.14020 -3.13692 0.00101 0.00068 -3.13926 3.14051 0.00057 0.00509 -3.13814 3.13787 -0.00536 -0.00058 -3.13849 3.13686 -0.00106 -0.00165 -3.14114 3.13829 -0.00120 -0.00120 3.13828 -3.14116 -0.00167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.006040 0.000877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.318628e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 11 13 11 12 6 8 11 12 34 35 7 12 23 10 24 25 9 26 27 13 14 16 17 15 18 28 19 29 20 30 21 31 19 32 33 22 36 22 37 38 1.412 1.4238 1.2612 1.2676 1.4971 1.4848 1.3818 1.3772 1.0204 1.0276 1.5399 1.5611 1.1034 1.5253 1.1089 1.1048 1.5145 1.1036 1.111 1.4084 1.4134 1.419 1.4193 1.4078 1.4121 1.0965 1.4107 1.0937 1.4129 1.0962 1.4129 1.0977 1.4161 1.0947 1.0949 1.4138 1.0958 1.4138 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 6 6 8 12 12 34 4 4 4 7 7 12 6 6 6 10 10 24 4 4 4 9 9 26 8 8 13 7 7 16 1 1 2 3 3 5 1 1 9 9 9 18 13 13 19 10 10 20 10 10 21 14 14 19 15 15 18 16 16 22 17 17 22 20 20 21 1 4 4 4 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 20 20 20 21 21 21 22 22 22 13 8 11 11 34 35 35 7 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 13 14 14 16 17 17 2 4 4 5 6 6 9 15 15 18 28 28 19 29 29 20 30 30 21 31 31 19 32 32 18 33 33 22 36 36 22 37 37 21 38 38 120.6474 118.214 115.9624 124.325 118.8608 119.9659 120.6178 113.8314 108.8959 105.3803 110.3749 110.2014 107.8919 115.8112 105.5973 109.5974 109.4226 111.0743 104.6085 111.5393 108.0418 109.3696 109.4229 110.9041 107.4336 119.7777 122.0677 118.1484 122.3848 119.2458 118.3346 117.6446 117.9945 124.3586 123.9005 122.5827 113.5023 121.1764 116.4203 122.3907 120.6535 119.3267 120.0197 118.6941 119.2342 122.0718 120.764 120.2426 118.9933 121.0822 119.254 119.662 119.963 119.9227 120.1139 120.148 119.636 120.2156 120.3584 119.6662 119.9753 120.0306 119.8642 120.1052 119.4294 120.2673 120.3032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 8 8 8 11 11 11 6 6 6 11 11 11 6 6 8 8 34 34 35 35 4 4 4 12 12 12 23 23 23 4 4 7 7 23 23 6 6 24 24 25 25 4 4 26 26 27 27 8 8 14 14 8 8 13 13 7 7 17 17 7 7 16 16 1 1 9 9 9 9 28 28 13 13 29 29 10 10 30 30 10 10 31 31 14 14 32 32 16 16 36 36 17 17 37 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 11 11 13 13 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 10 10 10 10 10 10 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 2 4 9 15 7 12 23 7 12 23 9 26 27 9 26 27 1 2 1 2 3 6 3 6 10 24 25 10 24 25 10 24 25 3 5 3 5 3 5 16 17 16 17 16 17 13 14 13 14 13 14 1 15 1 15 18 28 18 28 20 30 20 30 21 31 21 31 19 29 19 29 19 32 19 32 18 33 18 33 22 36 22 36 22 37 22 37 15 33 15 33 21 38 21 38 20 38 20 -174.6397 4.8197 -11.9874 169.2754 -42.9815 80.6251 -163.8476 150.3676 -86.0258 29.5015 169.9301 49.6281 -67.02 -24.6277 -144.9297 98.4222 -179.5576 -0.1377 14.7043 -165.8758 2.0501 -176.5926 173.5579 -5.0848 -52.3078 -173.541 74.2896 -175.1081 63.6587 -48.5107 65.8226 -55.4106 -167.58 -100.488 78.175 25.1521 -156.1849 145.6156 -35.7214 -32.9502 149.2326 86.2086 -91.6086 -158.8003 23.3825 16.3849 -164.536 135.8721 -45.0487 -105.7855 73.2936 0.1653 178.8261 -178.9496 -0.2889 -178.5458 1.3918 0.5477 -179.5147 -177.6566 2.4533 0.1796 -179.7105 177.5585 -1.9435 -0.3473 -179.8493 178.5937 -1.3867 -0.1268 179.8928 -0.3945 179.8442 179.6683 -0.0929 0.2893 -179.9191 -179.7309 0.0607 0.0406 -179.8653 179.9321 0.0261 0.2943 -179.8037 179.7944 -0.3037 -0.034 -179.8244 179.7268 -0.0636 -0.0988 -179.9779 179.8068 -0.0723 -0.0665 179.8126 -179.9682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-7.6032 6.5099 11.2765 0.1659 -11.4424 -1.7263 -7.6032 6.5099 -3.1362 22.5921 27.8572 -0.2169 53.7321 -2.2855 -20.4401 11.6347 -60.7693 7.1519 -5153.1303 -2393.3423 -1103.4128 -233.8710 -26.3178 1.4937 51.3145 -83.8748 -132.6640 -1342.8893 -1121.0683 -636.1263 -59.7039 -83.5102 -83.5313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,7,8,10,9,6,13,12,11,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,20.1,21.1/rA:38OO1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s8;s7;s1s2s4;s3s5s6;s1s9;s9;s13;s10;s10;s14;s15s18;s16;s17;s20s21;s6;s7;s7;s8;s8;s14;s15;s16;s17;s18;s19;s5;s5;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288402 0.000000 5.381978 4.556146 0.000000 2.394721 2.338183 3.338118 0.000000 4.429495 2.926370 2.334725 3.098901 0.000000 3.743324 2.765865 2.484980 1.497133 2.459391 0.000000 4.889461 4.193076 2.856739 2.544732 3.744136 1.539890 0.000000 2.899198 3.695040 3.624666 1.484753 4.102425 2.558846 2.993150 0.000000 2.467186 4.143230 5.060223 2.479757 5.228983 3.865114 4.366569 1.514464 0.000000 5.047706 4.669684 4.351600 3.058011 5.023608 2.596738 1.525274 3.355499 4.376971 0.000000 1.411973 1.261194 4.267785 1.381810 3.229871 2.441747 3.740504 2.535287 2.883780 4.119765 0.000000 4.445843 3.333137 1.267589 2.488426 1.377228 1.561111 2.546025 3.252499 4.611877 3.947178 3.204730 0.000000 1.423835 3.590026 5.746341 2.788281 5.326202 4.283871 5.110951 2.528973 1.408375 5.091931 2.463860 5.045426 0.000000 3.739175 5.551163 6.018963 3.798194 6.509139 5.068640 5.282964 2.562049 1.413372 5.122077 4.293110 5.778400 2.420591 0.000000 2.406864 4.683089 7.120291 4.185837 6.628871 5.676805 6.463789 3.841988 2.467722 6.295821 3.707767 6.433065 1.407800 2.829876 0.000000 4.757185 4.288225 5.279483 3.279263 5.370858 3.050637 2.580420 3.909718 4.617443 1.419015 3.916505 4.577556 4.974858 5.471333 6.052761 0.000000 6.055473 5.997257 5.154055 4.152474 6.230576 3.840963 2.540923 3.995207 4.874950 1.419333 5.305470 5.027012 5.809557 5.255564 6.896914 2.437197 0.000000 4.220664 6.326050 7.341562 4.919302 7.619638 6.294216 6.600583 3.855929 2.454959 6.319396 5.118120 7.026246 2.797897 1.412114 2.449922 6.470984 6.430750 0.000000 3.701819 5.962598 7.817552 5.072581 7.669333 6.547183 7.105476 4.353889 2.840000 6.828152 4.882051 7.303662 2.424702 2.448838 1.410732 6.723830 7.163877 1.416087 0.000000 5.559198 5.383644 6.640749 4.464842 6.759545 4.440608 3.874512 4.890974 5.297656 2.461917 4.976821 5.977276 5.601666 5.920039 6.450510 1.412922 2.815594 6.731911 6.970576 0.000000 6.709345 6.828386 6.543081 5.144944 7.463822 5.019946 3.850774 4.963768 5.528434 2.466085 6.135049 6.330613 6.359987 5.725699 7.254085 2.822557 1.412939 6.697969 7.401242 2.441671 0.000000 6.493487 6.570855 7.188393 5.278728 7.695819 5.266928 4.377530 5.354573 5.723041 2.853273 5.999173 6.736798 6.268431 6.044308 7.047032 2.452379 2.448416 6.846178 7.309454 1.413751 1.413813 0.000000 3.857808 2.323746 3.281016 2.082122 2.558034 1.103422 2.182270 3.424381 4.527961 2.911266 2.471693 2.170951 4.665221 5.809199 5.991654 2.901364 4.301859 6.928002 7.003664 4.271562 5.326672 5.319137 0.000000 5.763477 4.694943 2.964899 3.448367 3.844536 2.125848 1.108919 4.052120 5.450968 2.163575 4.499172 2.750854 6.129293 6.387476 7.493992 3.067239 3.065127 7.708462 8.190369 4.324819 4.324684 4.839374 2.425223 0.000000 5.274434 4.876945 2.521396 2.917850 4.043444 2.175554 1.104785 2.862027 4.303892 2.181482 4.255311 2.688632 5.281243 5.028764 6.621481 3.463854 2.663828 6.417225 7.102535 4.629714 4.067541 4.876591 3.084086 1.751637 0.000000 3.798979 4.422837 3.812227 2.106510 4.697883 2.733318 2.553345 1.103598 2.150143 2.648417 3.339664 3.618052 3.326416 2.771814 4.538023 3.446826 3.007265 4.137548 4.854579 4.327816 3.990526 4.562572 3.632195 3.646846 2.293855 0.000000 3.497544 4.158772 3.091243 2.129057 3.872946 2.884103 3.358985 1.110963 2.174511 4.074176 3.111372 3.016476 3.174172 2.979804 4.420742 4.820824 4.641428 4.273361 4.856220 5.886466 5.743822 6.293919 3.875280 4.301656 2.947113 1.785168 0.000000 4.632636 6.209891 5.911417 4.186953 6.788510 5.240265 5.179467 2.774021 2.172134 5.031795 4.954857 5.883021 3.415806 1.096534 3.926399 5.621949 4.915503 2.178486 3.442976 6.062715 5.417757 5.974415 6.099845 6.256059 4.732592 2.641804 3.011002 0.000000 2.595500 4.736173 7.755651 4.766840 6.955108 6.217059 7.143947 4.692687 3.444647 6.982698 3.993501 6.952152 2.163773 3.923066 1.093673 6.569983 7.698163 3.454334 2.196535 6.937225 8.019642 7.665329 6.370610 8.118390 7.412358 5.447042 5.267832 5.019544 0.000000 4.273814 3.431262 5.155922 3.004897 4.783786 2.745908 2.809234 4.005955 4.699748 2.186785 3.321506 4.242169 4.793408 5.760335 5.892160 1.096159 3.437765 6.710459 6.766112 2.167794 3.918565 3.437390 2.246840 3.196884 3.830370 3.833819 4.888112 6.071059 6.262364 0.000000 6.578239 6.560433 4.905671 4.531310 6.363251 4.140883 2.726854 4.147112 5.141611 2.177632 5.814976 5.053063 6.247518 5.391882 7.365683 3.432539 1.097672 6.645513 7.533145 3.913256 2.176315 3.440700 4.789088 3.174060 2.413063 3.097742 4.558405 4.857181 8.244549 4.348089 0.000000 5.315277 7.408590 8.142429 5.905068 8.597625 7.223029 7.390349 4.735722 3.444048 7.045313 6.190450 7.934752 3.892572 2.175910 3.441586 7.266282 6.967368 1.094680 2.181541 7.415872 7.127515 7.351903 7.905445 8.496348 7.113584 4.870749 5.070450 2.506768 4.364054 7.608493 7.098040 0.000000 4.576596 6.851650 8.894396 6.130857 8.675123 7.611769 8.179871 5.448728 3.934907 7.843635 5.841455 8.367488 3.418771 3.442156 2.171769 7.663499 8.139827 2.182820 1.094907 7.798207 8.272067 8.106255 8.022710 9.262701 8.189175 5.931272 5.929568 4.349270 2.532994 7.695608 8.529186 2.516329 0.000000 5.162013 3.768092 2.581852 3.993640 1.020380 3.407905 4.581136 4.830861 5.927432 5.941868 4.088825 2.072332 6.031097 7.150849 7.285329 6.367552 7.086505 8.243526 8.300461 7.763113 8.365510 8.666045 3.563444 4.601509 4.730850 5.461162 4.408062 7.397150 7.591119 5.798600 7.117463 9.195538 9.285343 0.000000 3.899885 2.081541 3.241545 2.980896 1.027558 2.572636 4.025553 4.214433 5.151104 5.086452 2.705580 2.089583 4.997440 6.516225 6.233794 5.158381 6.398036 7.516993 7.394367 6.488835 7.515543 7.558943 2.322112 4.192975 4.527177 4.886004 4.204683 6.940877 6.426565 4.409126 6.695523 8.549241 8.356434 1.779064 0.000000 5.732398 5.519439 7.425350 5.020189 7.249557 5.087075 4.753021 5.589643 5.827448 3.450225 5.259210 6.633747 5.887562 6.493496 6.594958 2.174836 3.911415 7.147407 7.192843 1.095843 3.436452 2.178912 4.729831 5.155595 5.591384 5.171243 6.630703 6.774697 6.927077 2.486630 5.009083 7.857237 7.931007 8.267641 6.837318 0.000000 7.614767 7.865241 7.267931 6.069000 8.388382 5.968416 4.717235 5.702981 6.198304 3.454680 7.111024 7.192269 7.129081 6.177129 7.944764 3.918433 2.177031 7.092456 7.923680 3.437369 1.095898 2.180407 6.354773 5.153496 4.748562 4.663757 6.404156 5.721482 8.765050 5.014461 2.501863 7.369255 8.746032 9.253234 8.504311 4.345968 0.000000 7.272039 7.462706 8.280731 6.268372 8.751840 6.334406 5.473079 6.299165 6.503257 3.948909 6.899669 7.819929 6.981281 6.693975 7.603886 3.445597 3.443030 7.338353 7.768734 2.181873 2.182313 1.095638 6.342033 5.911271 5.951102 5.517500 7.264600 6.633497 8.179358 4.339878 4.347232 7.750204 8.463428 9.731335 8.570716 2.513505 2.516336 0.000000 0.3068226 0.2546518 0.1771897 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= 244 245 245 245 245 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12092 LenP2D= 38807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.22D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 248 248 248 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -990.903077464955 -990.755415344867 0.147662120088 -991.200489365010 -0.445074020143 -991.257113059768 -0.056623694757 -991.324631600932 -0.067518541164 -991.332867208469 -0.008235607537 -991.333212125905 -0.000344917436 -991.333281461147 -0.000069335242 -991.333287394589 -0.000005933442 -991.333260007777 0.000027386812 -991.333260055129 -0.000000047351 -991.333260398448 -0.000000343319 -991.333260557094 -0.000000158647 -991.333260593550 -0.000000036455 -991.333260596023 -0.000000002473 -991.333260596109 -0.000000000086 -991.333260596174 -0.000000000065 -991.333260596 17 9.874223849074e+02 -5.804856995907e+03 2.079425128698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.53873447e-01 5.22889722e-01 6.16603333e-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 8 8 8 7 7 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 -0.003202387 -0.001936994 -0.002693698 0.036524917 -0.019861963 -0.049874150 0.007973732 -0.027662388 0.064100180 -0.007978406 0.007378665 -0.000810206 -0.003009957 0.008025652 -0.004953239 0.005489997 -0.002716303 -0.011746050 0.003558120 -0.005934223 0.012513958 0.009810815 -0.007381726 0.004884253 0.002059420 0.001027833 -0.000526348 -0.002624887 -0.008522921 0.006104190 -0.011595192 0.009123421 0.041163556 -0.004059589 0.015954492 -0.059441503 -0.005139422 0.003921103 -0.001272662 0.001775844 -0.000860255 0.005001237 -0.000551381 0.000086235 -0.001046532 0.003567471 -0.002300847 0.000241643 -0.005241533 0.001453014 -0.000309011 -0.007108223 0.003906328 0.009303332 -0.010719357 0.006137093 -0.002179373 0.011023845 0.000902995 -0.001491703 -0.006754576 0.008386194 -0.002303485 0.004149224 0.009100927 -0.002588090 -0.010975947 -0.004915098 0.012428743 -0.004528242 0.003618171 -0.005413946 0.004482418 -0.002080687 -0.004593534 -0.009214353 -0.003935706 -0.007735832 0.002494682 0.003946410 -0.000580460 0.001762513 -0.000787191 0.003805445 0.000443362 -0.000256211 -0.002793233 0.002245834 -0.004813078 0.001502865 -0.004713351 -0.000308370 0.000850659 -0.002143773 0.001371898 0.002985937 -0.002579633 0.001597795 -0.000349989 0.000593362 -0.010156224 0.005424019 -0.000175669 0.009251856 -0.005272957 0.004774971 0.000709122 -0.000387099 -0.002595052 0.003904595 -0.000750379 0.002180402 0.004626387 -0.001196537 0.064100180 0.012419232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -991.350749819238 -991.350781661907 -0.000031842669 -991.350813607516 -0.000031945608 -991.350813833184 -0.000000225668 -991.350814060275 -0.000000227091 -991.350814326493 -0.000000266218 -991.350814361807 -0.000000035314 -991.350814364530 -0.000000002723 -991.350814364740 -0.000000000209 -991.350814364790 -0.000000000050 -991.350814364751 0.000000000038 -991.350814365 11 9.865327813781e+02 -5.821085317058e+03 2.088122414914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824984 -18.759518 -18.742153 -14.062128 -14.022285 -10.062670 -10.010810 -9.983679 -9.964748 -9.963122 -9.939348 -9.925739 -9.923544 -9.923503 -9.922358 -9.920365 -9.914977 -9.911626 -9.910594 -9.910040 -9.909924 -9.909052 -1.032006 -0.956771 -0.950350 -0.886194 -0.831046 -0.799354 -0.784094 -0.737310 -0.718776 -0.698722 -0.680059 -0.676723 -0.653231 -0.612773 -0.595898 -0.572348 -0.553937 -0.541353 -0.530260 -0.529121 -0.502526 -0.486151 -0.473030 -0.465000 -0.452917 -0.444163 -0.434235 -0.420837 -0.411047 -0.408723 -0.403036 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0.506061 0.510525 0.519935 0.524647 0.547979 0.560163 0.571127 0.583681 0.592744 0.603457 0.614408 0.619442 0.630139 0.641796 0.654878 0.662082 0.684673 0.689259 0.697924 0.721468 0.734148 0.748782 0.764100 0.765029 0.790638 0.801401 0.822766 0.831233 0.857849 0.870737 0.887679 0.891772 0.903500 0.908679 0.912834 0.931620 0.937920 0.952935 0.965391 0.968301 0.991078 1.000661 1.013599 1.028041 1.034786 1.043231 1.074662 1.098357 1.105906 1.115907 1.130604 1.136382 1.161667 1.173123 1.183837 1.194918 1.217573 1.231999 1.280010 1.295403 1.309005 1.348865 1.398750 1.454558 1.463190 1.502129 1.568241 1.679935 1.719367 1.765531 22.285063 22.320007 22.389146 22.468475 22.513293 22.533211 22.551664 22.562848 22.579879 22.617352 22.635613 22.651939 22.669836 22.679646 22.691178 22.765572 22.774451 31.442929 31.517756 41.504983 41.553480 41.567190 29.114735 29.117183 29.117582 22.046154 22.045256 15.958372 15.957585 15.954797 15.957432 15.956620 15.953559 15.954962 15.955782 15.956030 15.954469 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57.411316 57.406235 57.405697 57.399070 57.405382 57.396732 57.396565 57.389544 57.395215 57.386465 57.383640 57.381299 80.074734 80.072006 105.847276 105.843026 105.841002 9.865327813781D+02 PT11881.300S 2017-11-12T01:53:11.000+01:00 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 O O O N N 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 -0.231592 -0.231643 -0.220000 -0.206324 -0.618410 -0.152881 -0.671956 -0.459172 0.343235 0.532721 0.203766 0.188227 0.133155 -0.374237 -0.357971 -0.468212 -0.376652 -0.243899 -0.208544 -0.220841 -0.237274 -0.247639 0.302103 0.259360 0.219232 0.227790 0.266319 0.243443 0.271255 0.243555 0.242991 0.235841 0.239153 0.323149 0.358367 0.229985 0.230295 0.233304 0.00000 -10.06267 -10.01081 -9.98368 -9.96475 -9.96312 -9.93935 -9.92574 -9.92354 -9.92350 -9.92236 -9.92037 -9.91498 -9.91163 -9.91059 -9.91004 -9.90992 -9.90905 -1.03201 -0.95677 -0.95035 -0.88619 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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 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0.81402 0.75059 0.56717 0.76674 0.92193 0.92754 0.23435 0.06672 0.15970 1.17439 0.81406 0.75070 0.55747 0.76888 0.91709 0.92715 0.25616 0.08059 0.19100 1.17440 0.81417 0.75415 0.52529 0.86434 0.82814 0.91613 0.12101 0.19611 0.04867 1.17442 0.81417 0.75635 0.53088 0.87452 0.82139 0.90660 0.17470 0.18522 -0.02749 1.17442 0.81412 0.75490 0.53273 0.75328 0.91452 0.93558 0.24017 0.01925 0.10368 1.17442 0.81414 0.75528 0.52414 0.75501 0.91702 0.93061 0.23894 0.04483 0.07424 1.17442 0.81416 0.75493 0.53802 0.75959 0.93410 0.90934 0.24423 0.14249 -0.02739 0.51121 0.20516 0.50687 0.23923 0.50934 0.23167 0.51162 0.22230 0.50874 0.22301 0.51471 0.24938 0.51016 0.22494 0.51751 0.24551 0.51629 0.24636 0.51517 0.25176 0.51491 0.24847 0.48891 0.18355 0.47367 0.15538 0.51593 0.25500 0.51611 0.25692 0.51572 0.25419 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 O O O N N 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 -0.246423 -0.290273 -0.261377 -0.188431 -0.613152 -0.177390 -0.638085 -0.457991 0.338330 0.501993 0.224895 0.208639 0.131194 -0.356612 -0.346669 -0.383128 -0.437494 -0.242408 -0.210757 -0.242640 -0.228631 -0.243882 0.283627 0.253903 0.258981 0.266080 0.268250 0.235913 0.264901 0.236979 0.237347 0.233069 0.236617 0.327541 0.370954 0.229070 0.226974 0.230084 0.00000 -4.83648103e-01 9.58182099e-01 5.41640248e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2293 2.4355 1.3767 3.0558 -121.3505 -122.6098 -132.4917 -2.2536 -3.9524 7.6490 4.1335 2.8742 -7.0077 -2.2536 -3.9524 7.6490 -59.3907 30.4576 36.1122 -2.8242 46.8443 -13.7598 -4.0799 58.8111 -44.8991 14.5783 -4169.2543 -2855.6681 -1422.5920 -149.0187 -316.8016 200.1726 33.7049 -335.6975 -223.0444 -1166.0940 -863.5204 -810.0068 -78.6121 -165.3196 38.6709 0 -991.3508144 5.158E-9 1.755E-5 3.0731507,2.136903,-5.2100537,-1.6755329,-2.9385315,5.6868178 C01 [X(C17H16N2O3)] -0.4836481 0.9581821 0.5416402 @ -0.000007147 -0.000003952 -0.000017597 0.000015013 -0.000032612 -0.000038538 -0.000001773 -0.000004100 0.000026527 -0.000028947 0.000019269 -0.000019248 0.000030188 -0.000006823 0.000005436 0.000014162 -0.000045675 -0.000019931 0.000057984 0.000011941 0.000026352 -0.000010563 -0.000002540 0.000000297 0.000008539 0.000002410 0.000000327 -0.000029717 -0.000003887 0.000068715 -0.000002209 0.000037576 0.000052288 -0.000026032 0.000031062 -0.000049359 -0.000005367 0.000007709 0.000014284 -0.000000498 -0.000002724 0.000001312 0.000002213 0.000003091 0.000010131 0.000000089 0.000018724 -0.000026529 -0.000000748 -0.000007363 -0.000043378 0.000003526 0.000003948 0.000010147 -0.000002292 0.000000862 0.000000314 -0.000000239 -0.000021965 -0.000013651 0.000003294 0.000007397 0.000001035 0.000002945 -0.000002251 0.000013957 -0.000018731 0.000014120 0.000008961 0.000000328 -0.000010273 -0.000011402 -0.000000073 0.000011513 -0.000008822 -0.000002268 -0.000008922 -0.000001667 0.000009741 0.000002737 0.000005251 0.000003697 -0.000000640 0.000006317 -0.000003583 0.000004825 0.000001329 0.000005315 -0.000003757 -0.000007872 0.000006633 -0.000021300 0.000008155 0.000003019 0.000000286 0.000009287 0.000001624 0.000004308 0.000003856 -0.000014899 -0.000008365 -0.000014332 -0.000021531 0.000005852 -0.000002427 0.000000068 -0.000000387 -0.000001087 0.000007236 -0.000001470 -0.000001807 0.000001003 0.000001373 0.000003372 280.19349999999986 AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,7,8,10,9,6,13,12,11,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,20.1,21.1/rA:38OO1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s8;s7;s1s2s4;s3s5s6;s1s9;s9;s13;s10;s10;s14;s15s18;s16;s17;s20s21;s6;s7;s7;s8;s8;s14;s15;s16;s17;s18;s19;s5;s5;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000209626 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,7,8,10,9,6,13,12,11,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,20.1,21.1/rA:38OO1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s8;s7;s1s2s4;s3s5s6;s1s9;s9;s13;s10;s10;s14;s15s18;s16;s17;s20s21;s6;s7;s7;s8;s8;s14;s15;s16;s17;s18;s19;s5;s5;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27957.inp" -scrdir="/scratch/" chk=000209626-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 000209626 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000247 0.000072 0.115170 0.028038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.967324e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1755.0793077099 252 592 252 78 78 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 38 38 38 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 0 280.19349999999986 AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,7,8,10,9,6,13,12,11,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,20.1,21.1/rA:38OO1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s8;s7;s1s2s4;s3s5s6;s1s9;s9;s13;s10;s10;s14;s15s18;s16;s17;s20s21;s6;s7;s7;s8;s8;s14;s15;s16;s17;s18;s19;s5;s5;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288402 0.000000 5.381979 4.556146 0.000000 2.394720 2.338183 3.338119 0.000000 4.429496 2.926370 2.334725 3.098901 0.000000 3.743324 2.765866 2.484980 1.497133 2.459392 0.000000 4.889462 4.193077 2.856739 2.544733 3.744136 1.539890 0.000000 2.899198 3.695040 3.624666 1.484752 4.102425 2.558846 2.993150 0.000000 2.467185 4.143230 5.060223 2.479756 5.228982 3.865114 4.366569 1.514464 0.000000 5.047707 4.669684 4.351600 3.058012 5.023608 2.596738 1.525274 3.355499 4.376971 0.000000 1.411973 1.261194 4.267786 1.381810 3.229872 2.441747 3.740504 2.535288 2.883780 4.119765 0.000000 4.445842 3.333137 1.267589 2.488426 1.377228 1.561111 2.546025 3.252499 4.611877 3.947178 3.204730 0.000000 1.423835 3.590026 5.746342 2.788281 5.326203 4.283871 5.110952 2.528973 1.408374 5.091931 2.463861 5.045426 0.000000 3.739175 5.551163 6.018963 3.798193 6.509139 5.068639 5.282964 2.562049 1.413372 5.122078 4.293109 5.778400 2.420590 0.000000 2.406865 4.683089 7.120292 4.185837 6.628872 5.676805 6.463789 3.841989 2.467722 6.295821 3.707767 6.433065 1.407800 2.829876 0.000000 4.757184 4.288225 5.279483 3.279263 5.370858 3.050637 2.580421 3.909718 4.617443 1.419016 3.916505 4.577555 4.974857 5.471332 6.052761 0.000000 6.055472 5.997256 5.154055 4.152474 6.230575 3.840962 2.540923 3.995206 4.874949 1.419332 5.305470 5.027012 5.809556 5.255564 6.896914 2.437197 0.000000 4.220664 6.326050 7.341562 4.919302 7.619638 6.294216 6.600583 3.855929 2.454960 6.319396 5.118119 7.026245 2.797897 1.412114 2.449922 6.470984 6.430750 0.000000 3.701818 5.962597 7.817551 5.072580 7.669332 6.547183 7.105476 4.353889 2.840000 6.828153 4.882050 7.303661 2.424701 2.448839 1.410731 6.723829 7.163877 1.416088 0.000000 5.559198 5.383645 6.640750 4.464842 6.759546 4.440608 3.874513 4.890974 5.297656 2.461917 4.976822 5.977276 5.601666 5.920039 6.450511 1.412922 2.815594 6.731911 6.970577 0.000000 6.709346 6.828386 6.543081 5.144944 7.463823 5.019945 3.850775 4.963769 5.528434 2.466086 6.135049 6.330614 6.359987 5.725699 7.254086 2.822558 1.412940 6.697970 7.401243 2.441671 0.000000 6.493486 6.570854 7.188394 5.278727 7.695819 5.266927 4.377530 5.354572 5.723040 2.853273 5.999173 6.736797 6.268431 6.044307 7.047031 2.452379 2.448416 6.846177 7.309453 1.413750 1.413813 0.000000 3.857808 2.323747 3.281016 2.082122 2.558035 1.103422 2.182270 3.424381 4.527960 2.911266 2.471693 2.170951 4.665220 5.809198 5.991654 2.901363 4.301859 6.928001 7.003663 4.271562 5.326672 5.319137 0.000000 5.763477 4.694943 2.964899 3.448367 3.844536 2.125848 1.108919 4.052120 5.450968 2.163575 4.499172 2.750854 6.129294 6.387476 7.493992 3.067240 3.065127 7.708462 8.190369 4.324820 4.324685 4.839375 2.425223 0.000000 5.274434 4.876945 2.521396 2.917850 4.043443 2.175554 1.104785 2.862026 4.303891 2.181482 4.255312 2.688632 5.281243 5.028763 6.621481 3.463855 2.663828 6.417225 7.102535 4.629715 4.067542 4.876591 3.084085 1.751638 0.000000 3.798978 4.422836 3.812227 2.106510 4.697883 2.733317 2.553345 1.103598 2.150143 2.648418 3.339664 3.618051 3.326416 2.771813 4.538023 3.446826 3.007264 4.137548 4.854578 4.327817 3.990527 4.562572 3.632194 3.646846 2.293855 0.000000 3.497544 4.158771 3.091243 2.129056 3.872946 2.884103 3.358986 1.110963 2.174511 4.074176 3.111372 3.016476 3.174172 2.979803 4.420742 4.820823 4.641428 4.273361 4.856219 5.886466 5.743823 6.293919 3.875280 4.301656 2.947113 1.785167 0.000000 4.632636 6.209891 5.911418 4.186954 6.788511 5.240265 5.179468 2.774021 2.172135 5.031796 4.954857 5.883021 3.415805 1.096533 3.926399 5.621950 4.915503 2.178486 3.442976 6.062716 5.417757 5.974415 6.099845 6.256059 4.732592 2.641804 3.011002 0.000000 2.595500 4.736173 7.755650 4.766839 6.955108 6.217059 7.143947 4.692687 3.444646 6.982698 3.993500 6.952152 2.163772 3.923066 1.093673 6.569983 7.698162 3.454334 2.196534 6.937226 8.019643 7.665328 6.370609 8.118390 7.412358 5.447042 5.267831 5.019543 0.000000 4.273814 3.431262 5.155921 3.004897 4.783786 2.745907 2.809234 4.005954 4.699747 2.186785 3.321505 4.242168 4.793408 5.760334 5.892159 1.096158 3.437764 6.710458 6.766111 2.167794 3.918565 3.437390 2.246839 3.196884 3.830369 3.833818 4.888111 6.071058 6.262363 0.000000 6.578239 6.560434 4.905671 4.531311 6.363251 4.140883 2.726854 4.147113 5.141612 2.177632 5.814976 5.053063 6.247518 5.391882 7.365683 3.432539 1.097672 6.645513 7.533145 3.913256 2.176316 3.440700 4.789088 3.174061 2.413064 3.097742 4.558406 4.857182 8.244549 4.348089 0.000000 5.315277 7.408590 8.142429 5.905067 8.597625 7.223028 7.390349 4.735722 3.444048 7.045313 6.190450 7.934752 3.892572 2.175911 3.441586 7.266282 6.967367 1.094680 2.181542 7.415872 7.127515 7.351902 7.905444 8.496348 7.113584 4.870748 5.070449 2.506767 4.364054 7.608493 7.098040 0.000000 4.576596 6.851650 8.894396 6.130857 8.675123 7.611768 8.179871 5.448728 3.934907 7.843635 5.841455 8.367487 3.418771 3.442156 2.171769 7.663499 8.139826 2.182820 1.094907 7.798207 8.272067 8.106255 8.022709 9.262701 8.189175 5.931272 5.929567 4.349269 2.532994 7.695608 8.529187 2.516329 0.000000 5.162013 3.768092 2.581852 3.993640 1.020380 3.407905 4.581136 4.830861 5.927431 5.941867 4.088826 2.072332 6.031097 7.150849 7.285329 6.367552 7.086504 8.243526 8.300460 7.763113 8.365510 8.666045 3.563444 4.601508 4.730850 5.461161 4.408062 7.397150 7.591119 5.798599 7.117463 9.195537 9.285342 0.000000 3.899885 2.081541 3.241545 2.980896 1.027558 2.572636 4.025552 4.214433 5.151103 5.086452 2.705580 2.089582 4.997441 6.516224 6.233794 5.158381 6.398035 7.516993 7.394367 6.488835 7.515543 7.558942 2.322112 4.192975 4.527176 4.886004 4.204683 6.940877 6.426565 4.409125 6.695522 8.549241 8.356434 1.779064 0.000000 5.732398 5.519440 7.425350 5.020189 7.249558 5.087075 4.753022 5.589643 5.827448 3.450226 5.259210 6.633747 5.887562 6.493496 6.594958 2.174836 3.911415 7.147407 7.192842 1.095843 3.436452 2.178911 4.729830 5.155595 5.591385 5.171244 6.630702 6.774698 6.927077 2.486630 5.009083 7.857236 7.931007 8.267641 6.837318 0.000000 7.614767 7.865241 7.267931 6.069000 8.388382 5.968415 4.717234 5.702981 6.198304 3.454680 7.111024 7.192269 7.129081 6.177129 7.944764 3.918433 2.177031 7.092456 7.923680 3.437368 1.095897 2.180408 6.354773 5.153496 4.748562 4.663757 6.404156 5.721482 8.765051 5.014460 2.501862 7.369254 8.746032 9.253234 8.504310 4.345968 0.000000 7.272039 7.462706 8.280731 6.268372 8.751839 6.334405 5.473079 6.299165 6.503257 3.948909 6.899669 7.819928 6.981281 6.693975 7.603886 3.445597 3.443030 7.338352 7.768734 2.181872 2.182312 1.095637 6.342032 5.911272 5.951102 5.517500 7.264599 6.633497 8.179358 4.339878 4.347232 7.750203 8.463428 9.731334 8.570716 2.513505 2.516336 0.000000 C17H16N2O3 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 0 280.19349999999986 AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,7,8,10,9,6,13,12,11,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,20.1,21.1/rA:38OO1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s8;s7;s1s2s4;s3s5s6;s1s9;s9;s13;s10;s10;s14;s15s18;s16;s17;s20s21;s6;s7;s7;s8;s8;s14;s15;s16;s17;s18;s19;s5;s5;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3068226 0.2546518 0.1771897 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= 13530 NPrTT= 69888 LenC2= 12092 LenP2D= 38807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.22D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 248 248 248 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -990.934889634498 -990.707162810618 0.227726823879 -991.205609767936 -0.498446957318 -991.291875535035 -0.086265767099 -991.341293592683 -0.049418057648 -991.349359764507 -0.008066171824 -991.350571715791 -0.001211951284 -991.350650128688 -0.000078412897 -991.350664479168 -0.000014350480 -991.350670428859 -0.000005949691 -991.350670572840 -0.000000143981 -991.350670957606 -0.000000384766 -991.350671236195 -0.000000278589 -991.350671289558 -0.000000053364 -991.350671293788 -0.000000004230 -991.350671293913 -0.000000000125 -991.350671293993 -0.000000000080 -991.350671293987 0.000000000006 -991.350671294 18 9.865335879757e+02 -5.821086794492e+03 2.088123227513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227656. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.53D+02 8.13D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.03D+02 1.75D+00. 114 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 4.01D-01 6.92D-02. 114 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.52D-04 9.79D-04. 88 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 4.33D-08 1.96D-05. 10 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 4.31D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.55D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 557 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.475 21.858 210.372 -16.130 18.259 184.445 295.370 46.744 373.015 -57.256 70.510 429.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4016.600S 2017-11-12T02:10:04.000+01:00 -18.82498 -18.75951 -18.74216 -14.06210 -14.02227 -10.06265 -10.01081 -9.98367 -9.96475 -9.96312 -9.93933 -9.92572 -9.92353 -9.92349 -9.92235 -9.92035 -9.91498 -9.91161 -9.91059 -9.91001 -9.90991 -9.90905 -1.03200 -0.95677 -0.95035 -0.88619 -0.83104 -0.79934 -0.78408 -0.73731 -0.71877 -0.69872 -0.68006 -0.67672 -0.65323 -0.61277 -0.59589 -0.57234 -0.55393 -0.54135 -0.53026 -0.52911 -0.50252 -0.48615 -0.47302 -0.46499 -0.45291 -0.44416 -0.43423 -0.42083 -0.41104 -0.40872 -0.40303 -0.39841 -0.38652 -0.38564 -0.37784 -0.37645 -0.36855 -0.36166 -0.35365 -0.34697 -0.34358 -0.33702 -0.32783 -0.31877 -0.30904 -0.30485 -0.30035 -0.29687 -0.25120 -0.24392 -0.23644 -0.23532 -0.22956 -0.22408 -0.22062 -0.20401 -0.05803 -0.05612 -0.04361 -0.04263 -0.03709 -0.01652 0.03847 0.06790 0.07435 0.08012 0.08415 0.08584 0.08948 0.09252 0.09867 0.11255 0.12571 0.12850 0.12985 0.13260 0.13517 0.14008 0.14364 0.14999 0.15603 0.15868 0.16449 0.17338 0.18112 0.19103 0.19645 0.20205 0.21152 0.21349 0.22095 0.22265 0.23013 0.24047 0.24810 0.25599 0.26377 0.27304 0.27405 0.28401 0.28641 0.28947 0.29217 0.29552 0.31283 0.31796 0.32302 0.32965 0.33626 0.34197 0.34486 0.34705 0.34940 0.35598 0.36085 0.36440 0.36614 0.37689 0.38311 0.38621 0.39226 0.39618 0.39958 0.40144 0.40895 0.41299 0.41889 0.42022 0.42621 0.43044 0.43992 0.44596 0.45672 0.47027 0.47495 0.48092 0.49005 0.49885 0.50607 0.51053 0.51999 0.52465 0.54799 0.56016 0.57115 0.58371 0.59274 0.60347 0.61441 0.61945 0.63010 0.64181 0.65496 0.66214 0.68466 0.68928 0.69794 0.72146 0.73413 0.74880 0.76407 0.76503 0.79063 0.80141 0.82275 0.83121 0.85785 0.87074 0.88769 0.89179 0.90350 0.90868 0.91284 0.93162 0.93795 0.95295 0.96539 0.96827 0.99107 1.00064 1.01364 1.02806 1.03483 1.04323 1.07467 1.09836 1.10592 1.11593 1.13060 1.13638 1.16168 1.17313 1.18383 1.19491 1.21756 1.23203 1.28004 1.29538 1.30898 1.34887 1.39874 1.45458 1.46320 1.50214 1.56825 1.67998 1.71937 1.76559 22.28508 22.32002 22.38916 22.46848 22.51331 22.53322 22.55168 22.56286 22.57988 22.61736 22.63562 22.65195 22.66985 22.67966 22.69118 22.76559 22.77446 31.44294 31.51778 41.50498 41.55348 41.56719 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 O O O N N 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 -0.246472 -0.290323 -0.261336 -0.188653 -0.613195 -0.177403 -0.638263 -0.458045 0.338413 0.502508 0.225311 0.208622 0.131124 -0.356456 -0.346675 -0.383355 -0.437617 -0.242478 -0.210741 -0.242533 -0.228669 -0.243927 0.283684 0.253859 0.258961 0.266082 0.268245 0.235851 0.264894 0.237038 0.237332 0.233078 0.236589 0.327541 0.370940 0.229013 0.226985 0.230071 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N C C C C C C C C C C C C C C C C C -0.246472 -0.290323 -0.261336 -0.188653 0.085286 0.106281 -0.125443 0.076282 0.338413 0.502508 0.225311 0.208622 0.131124 -0.120605 -0.081782 -0.146317 -0.200285 -0.009401 0.025848 -0.013519 -0.001684 -0.013856 0.00000 -4.40961304e-01 -1.03787493e+00 -4.16970281e-01 1.85474562e+02 2.18582544e+01 2.10372279e+02 -1.61301609e+01 1.82586989e+01 1.84445364e+02 -15.3492 -10.2096 -0.0008 -0.0007 -0.0006 4.7814 10.3899 20.5346 40.1708 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2993 20.2101 40.0270 52.7739 65.8190 79.5244 94.1074 145.0973 149.9009 185.0220 196.3896 229.8138 261.5766 293.9527 307.9905 323.0200 333.4704 397.1542 402.4152 428.6950 439.7896 467.2800 522.9016 525.9573 542.3109 579.9416 590.4079 612.4909 613.8420 626.7137 650.1674 677.9633 702.7933 706.2744 718.4119 725.6937 736.3629 752.6357 763.0168 804.1379 805.9050 852.9656 860.1621 874.8644 886.0859 907.0329 943.5875 953.1715 976.3655 984.3297 990.3003 994.4702 1000.8804 1010.1701 1027.7757 1030.5716 1074.5817 1090.9104 1100.3312 1120.0084 1149.0240 1168.2849 1172.8664 1173.3492 1190.3801 1206.3642 1211.0934 1232.9192 1238.7402 1242.8611 1273.0320 1284.4394 1305.6652 1334.0691 1355.2659 1365.3666 1381.5121 1389.2344 1417.7156 1440.0658 1445.9504 1467.4372 1475.3509 1486.6399 1492.0882 1587.0527 1591.8760 1601.9429 1615.2569 1623.8972 1642.9096 1647.1053 2947.7635 2985.7013 3037.8983 3042.5592 3056.4980 3113.7082 3123.0044 3128.6700 3134.9275 3144.9347 3146.0300 3163.8749 3164.0121 3178.4918 3417.4335 3618.5566 4.9130 4.2091 5.7207 4.2779 8.1695 4.7176 5.7947 4.8939 5.5446 4.4681 3.6097 5.0087 5.5987 3.3257 5.7943 4.0281 4.9849 4.3259 2.8260 4.1616 4.0735 3.2109 3.6940 4.0304 5.1294 4.8956 2.5128 4.8179 5.1092 4.8390 2.2070 5.4672 2.2280 3.2456 1.6624 4.1116 1.4084 2.7165 1.3139 4.3186 3.7699 1.2497 1.6307 3.0218 3.7306 1.6133 1.4046 2.3379 1.4012 1.3189 6.0091 1.5866 2.5753 1.7875 2.2448 2.0874 1.7764 1.9842 2.2752 1.9439 3.5172 1.6638 1.4726 1.0810 1.1784 1.5488 2.0792 1.9305 1.7168 1.4885 1.3708 1.6153 1.7505 1.7604 1.5335 1.9964 5.7387 5.9285 1.9148 2.1378 2.3088 1.1293 1.5137 2.2609 1.6580 1.8929 5.3293 6.2785 5.9356 4.2322 3.8781 6.2671 1.0686 1.0658 1.0892 1.0915 1.0898 1.0875 1.0862 1.0882 1.0910 1.0893 1.0959 1.0953 1.1012 1.0993 1.0529 1.0985 0.0001 0.0010 0.0054 0.0070 0.0209 0.0176 0.0302 0.0607 0.0734 0.0901 0.0820 0.1559 0.2257 0.1693 0.3238 0.2476 0.3266 0.4020 0.2696 0.4506 0.4642 0.4131 0.5951 0.6569 0.8888 0.9701 0.5161 1.0649 1.1343 1.1198 0.5497 1.4806 0.6484 0.9539 0.5055 1.2758 0.4500 0.9066 0.4507 1.6453 1.4426 0.5357 0.7109 1.3627 1.7257 0.7820 0.7368 1.2514 0.7870 0.7529 3.4721 0.9245 1.5200 1.0747 1.3971 1.3062 1.2086 1.3912 1.6230 1.4367 2.7359 1.3380 1.1935 0.8769 0.9838 1.3280 1.7968 1.7290 1.5521 1.3547 1.3089 1.5701 1.7582 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