Gaussian 09 GINC-KIMIK2022 CBGUSER 000171765 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.1607999999998 0 1 AuxInfo=1/0/N:10,11,20,18,19,16,17,8,14,7,15,9,12,13,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1,18.1/rA:40OO1O1ONNCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s5s8;s7;s7;s2s6s9;s1s3s5;s1;s14;s15;s15;s16;s17;s18s19;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s5;s6;s14;s14;s16;s17;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3528.inp" -scrdir="/scratch/" chk=000171765.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000171765 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 14 14 14 15 15 16 16 17 17 18 18 19 19 20 13 14 12 13 6 37 9 13 31 12 32 8 10 11 21 9 22 23 12 24 25 26 27 28 29 30 15 33 34 16 17 18 35 19 36 20 38 20 39 40 1.3666 1.4321 1.2294 1.2266 1.4012 0.9721 1.4394 1.382 1.0157 1.3739 1.0138 1.5452 1.5283 1.5331 1.097 1.5366 1.0991 1.0987 1.5244 1.0972 1.0943 1.0954 1.0951 1.0952 1.0953 1.0952 1.5006 1.0971 1.0972 1.3903 1.3904 1.3949 1.0865 1.3948 1.0865 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 13 6 9 9 13 4 4 12 8 8 8 10 10 11 7 7 7 9 9 22 5 5 5 8 8 12 7 7 7 25 25 26 7 7 7 28 28 29 2 2 6 1 1 3 1 1 1 15 15 33 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 37 13 31 31 12 32 32 10 11 21 11 21 21 9 22 23 22 23 23 8 12 24 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 6 9 9 3 5 5 15 33 34 33 34 34 16 17 17 18 35 35 19 36 36 20 38 38 20 39 39 19 40 40 115.845 100.3445 123.9035 118.356 117.6625 115.8044 117.1084 126.8207 113.4447 109.3266 108.7229 109.3383 108.1354 107.7101 117.0121 108.0746 109.0508 108.3168 108.2494 105.5477 112.9521 109.1226 106.6307 113.0136 107.1215 107.6481 111.1796 110.8722 111.2065 107.2398 108.1486 108.0354 110.8108 111.3206 110.8147 108.0383 107.6308 108.0851 124.7715 122.9668 112.2524 124.5894 109.8601 125.5506 109.0493 109.7063 109.703 110.2216 110.2199 107.9279 119.6725 119.6838 120.6437 119.6778 120.9361 119.386 119.6767 120.9336 119.3896 120.0018 120.0061 119.9921 119.999 120.0102 119.9908 120.0011 120.0007 119.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 37 37 13 13 13 31 31 31 9 9 31 31 4 4 32 32 10 10 10 11 11 11 21 21 21 8 8 8 11 11 11 21 21 21 8 8 8 10 10 10 21 21 21 7 7 7 22 22 22 23 23 23 5 5 8 8 24 24 1 1 33 33 34 34 14 14 17 17 14 14 16 16 15 15 35 35 15 15 36 36 16 16 38 38 17 17 39 39 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 14 14 14 6 6 9 9 9 9 9 9 13 13 13 13 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 5 15 33 34 12 32 8 12 24 8 12 24 1 3 1 3 2 9 2 9 9 22 23 9 22 23 9 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 5 12 24 5 12 24 5 12 24 2 6 2 6 2 6 16 17 16 17 16 17 18 35 18 35 19 36 19 36 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 40 0.012 -179.9934 179.9949 59.191 -59.2054 -142.7278 31.7511 147.9924 -85.4101 30.5949 -35.3 91.2975 -152.6975 -179.9949 -0.0004 3.2764 -176.7292 -0.0031 178.9071 -173.8616 5.0486 -58.74 178.7506 64.4836 178.9438 56.4345 -57.8326 61.6053 -60.904 -175.1711 64.5349 -176.262 -56.039 -173.1554 -53.9523 66.2707 -56.1426 63.0605 -176.7165 -177.1476 62.591 -57.7323 58.108 -62.1534 177.5234 -59.1731 -179.4345 60.2423 -56.7329 178.7678 60.3756 65.6513 -58.848 -177.2402 179.6338 55.1345 -63.2577 -67.4985 113.5684 59.0638 -119.8692 177.1491 -1.784 -89.9807 89.999 30.5073 -149.5131 149.5365 -30.4838 179.9911 0.1218 0.0117 -179.8576 -179.9851 -0.1285 -0.0057 179.851 -0.0099 -179.9682 179.8614 -0.0968 -0.0021 179.9605 -179.8609 0.1017 0.0023 -179.9829 179.9605 -0.0246 0.0037 179.9889 -179.9589 0.0263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 10751 LenP2D= 33437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.01D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00186 0.00325 0.00362 0.00458 0.00562 0.00656 0.00956 0.01212 0.01589 0.01622 0.01712 0.02153 0.02156 0.02158 0.02158 0.02159 0.02169 0.02185 0.02189 0.02212 0.02864 0.03048 0.03585 0.03620 0.04648 0.04763 0.04829 0.04970 0.05146 0.05437 0.05454 0.05530 0.05602 0.05830 0.06622 0.06784 0.06870 0.07631 0.08691 0.11370 0.12474 0.13739 0.14810 0.15825 0.15952 0.15983 0.15999 0.16000 0.16000 0.16001 0.16002 0.16010 0.16017 0.16035 0.16039 0.16835 0.17403 0.18169 0.19408 0.19891 0.21446 0.21936 0.22000 0.22049 0.22826 0.23189 0.23620 0.24572 0.25149 0.25458 0.25946 0.27472 0.28431 0.28918 0.29523 0.29720 0.29950 0.31774 0.33732 0.33824 0.33931 0.33945 0.34003 0.34073 0.34184 0.34208 0.34222 0.34230 0.34255 0.34355 0.35105 0.35221 0.35235 0.35265 0.35270 0.35654 0.38441 0.42335 0.42726 0.44091 0.45052 0.46219 0.46395 0.46499 0.47115 0.47477 0.47867 0.48814 0.50633 0.54183 0.61211 0.85032 0.90824 RFO step: Lambda=-3.57245923D-09. 1 2 0.00040679 0.00000010 0.00000006 0.00000003 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 A68 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 2.63696 2.84790 2.42471 2.40191 2.71709 1.91176 2.79874 2.59136 1.93030 2.58034 1.95220 2.93266 2.92429 2.92442 2.09938 2.91210 2.09333 2.08994 2.92983 2.09074 2.08896 2.08889 2.09241 2.08898 2.09188 2.09023 2.84918 2.08659 2.08600 2.68006 2.67791 2.66800 2.07244 2.67025 2.07266 2.67405 2.07024 2.67204 2.07025 2.07067 2.00972 1.76242 2.13190 2.08438 2.06688 2.05357 2.01152 2.19288 1.95918 1.90939 1.90090 1.93014 1.88118 1.88103 2.00807 1.92366 1.90632 1.89806 1.87848 1.84145 1.92681 1.93859 1.87127 1.92474 1.92322 1.87791 1.96048 1.93082 1.93111 1.87282 1.88519 1.88043 1.93843 1.93181 1.94591 1.88104 1.88440 1.87972 2.09263 2.18981 2.00061 2.16927 1.93295 2.18096 1.87341 1.87947 1.87964 1.96967 1.96208 1.89564 2.10132 2.10353 2.07834 2.10348 2.08615 2.09355 2.10411 2.08668 2.09240 2.09487 2.09365 2.09465 2.09418 2.09364 2.09536 2.09138 2.09580 2.09601 0.03538 -3.10411 2.99052 0.86512 -1.17620 -0.07588 -2.99190 2.80736 -1.33509 0.71209 -0.34179 1.79894 -2.43707 -3.06290 0.08082 0.08619 -3.05328 0.07150 -3.08676 2.96152 -0.19674 -1.07403 3.05564 1.04017 3.05968 0.90617 -1.10930 1.00774 -1.14577 3.12195 1.10339 -3.08749 -1.00489 -3.04202 -0.94972 1.13288 -0.98989 1.10241 -3.09817 -3.10950 1.08493 -1.00709 1.00709 -1.08167 3.10951 -1.04513 -3.13389 1.05728 -1.07313 3.06124 0.99061 1.09393 -1.05488 -3.12552 3.08076 0.93194 -1.13869 -1.94780 1.21154 0.19413 -2.92972 2.29227 -0.83158 -1.43891 1.70144 0.62907 -2.51377 2.78049 -0.36235 3.13561 -0.00263 -0.00476 3.14019 -3.13806 0.00141 0.00231 -3.14141 0.00406 3.14103 -3.14090 -0.00394 0.00084 -3.13917 -3.13862 0.00456 -0.00085 3.13705 -3.13782 0.00008 -0.00158 -3.13948 3.13843 0.00053 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00003 -0.00003 -0.00003 0.00007 0.00006 0.00003 0.00004 0.00003 0.00000 0.00003 0.00002 0.00000 0.00050 0.00045 0.00052 0.00047 0.00054 0.00049 0.00017 0.00017 0.00019 0.00019 0.00020 0.00021 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 2.63688 2.84792 2.42474 2.40194 2.71710 1.91174 2.79869 2.59139 1.93030 2.58037 1.95218 2.93264 2.92430 2.92442 2.09937 2.91214 2.09334 2.08994 2.92978 2.09073 2.08896 2.08889 2.09240 2.08898 2.09188 2.09023 2.84917 2.08659 2.08600 2.68006 2.67791 2.66800 2.07244 2.67025 2.07266 2.67405 2.07024 2.67204 2.07025 2.07067 2.00975 1.76240 2.13186 2.08441 2.06689 2.05356 2.01143 2.19286 1.95915 1.90943 1.90087 1.93013 1.88118 1.88106 2.00804 1.92368 1.90636 1.89802 1.87848 1.84146 1.92681 1.93857 1.87125 1.92478 1.92321 1.87791 1.96048 1.93083 1.93109 1.87283 1.88520 1.88043 1.93843 1.93182 1.94591 1.88103 1.88439 1.87972 2.09261 2.18986 2.00058 2.16929 1.93297 2.18092 1.87343 1.87945 1.87962 1.96972 1.96206 1.89564 2.10136 2.10349 2.07834 2.10347 2.08615 2.09356 2.10412 2.08667 2.09239 2.09488 2.09364 2.09465 2.09418 2.09364 2.09536 2.09138 2.09579 2.09601 0.03544 -3.10407 2.99036 0.86491 -1.17640 -0.07620 -2.99159 2.80728 -1.33512 0.71204 -0.34251 1.79827 -2.43776 -3.06308 0.08061 0.08663 -3.05286 0.07171 -3.08651 2.96102 -0.19719 -1.07443 3.05530 1.03978 3.05927 0.90582 -1.10970 1.00730 -1.14615 3.12151 1.10310 -3.08777 -1.00517 -3.04229 -0.94997 1.13263 -0.99013 1.10219 -3.09840 -3.10954 1.08490 -1.00712 1.00706 -1.08169 3.10948 -1.04517 -3.13392 1.05725 -1.07306 3.06130 0.99064 1.09397 -1.05485 -3.12552 3.08079 0.93197 -1.13870 -1.94729 1.21199 0.19465 -2.92925 2.29280 -0.83110 -1.43874 1.70161 0.62925 -2.51358 2.78069 -0.36214 3.13562 -0.00263 -0.00475 3.14019 -3.13807 0.00140 0.00230 -3.14142 0.00405 3.14102 -3.14090 -0.00393 0.00085 -3.13917 -3.13861 0.00456 -0.00084 3.13705 -3.13781 0.00008 -0.00159 -3.13949 3.13843 0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.002247 0.000407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.030281e-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 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 14 14 14 15 15 16 16 17 17 18 18 19 19 20 13 14 12 13 6 37 9 13 31 12 32 8 10 11 21 9 22 23 12 24 25 26 27 28 29 30 15 33 34 16 17 18 35 19 36 20 38 20 39 40 1.3954 1.507 1.2831 1.271 1.4378 1.0117 1.481 1.3713 1.0215 1.3655 1.0331 1.5519 1.5475 1.5475 1.1109 1.541 1.1077 1.106 1.5504 1.1064 1.1054 1.1054 1.1073 1.1054 1.107 1.1061 1.5077 1.1042 1.1039 1.4182 1.4171 1.4118 1.0967 1.413 1.0968 1.415 1.0955 1.414 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 6 9 9 13 4 4 12 8 8 8 10 10 11 7 7 7 9 9 22 5 5 5 8 8 12 7 7 7 25 25 26 7 7 7 28 28 29 2 2 6 1 1 3 1 1 1 15 15 33 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 37 13 31 31 12 32 32 10 11 21 11 21 21 9 22 23 22 23 23 8 12 24 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 6 9 9 3 5 5 15 33 34 33 34 34 16 17 17 18 35 35 19 36 36 20 38 38 20 39 39 19 40 40 115.1483 100.9793 122.1489 119.4262 118.4236 117.6611 115.2519 125.643 112.2526 109.4001 108.9135 110.5889 107.7836 107.7748 115.0542 110.2178 109.2241 108.7506 107.6289 105.5073 110.3982 111.0729 107.2159 110.2795 110.1924 107.5963 112.3275 110.628 110.6444 107.3049 108.0134 107.7407 111.0636 110.6846 111.4924 107.7758 107.9681 107.7001 119.8991 125.4669 114.6263 124.2902 110.75 124.9596 107.3388 107.6854 107.6954 112.8539 112.4189 108.6121 120.3966 120.5233 119.0801 120.5203 119.5278 119.9516 120.5567 119.5578 119.8854 120.0275 119.9571 120.0149 119.9877 119.9569 120.0553 119.8272 120.0802 120.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 37 37 13 13 13 31 31 31 9 9 31 31 4 4 32 32 10 10 10 11 11 11 21 21 21 8 8 8 11 11 11 21 21 21 8 8 8 10 10 10 21 21 21 7 7 7 22 22 22 23 23 23 5 5 8 8 24 24 1 1 33 33 34 34 14 14 17 17 14 14 16 16 15 15 35 35 15 15 36 36 16 16 38 38 17 17 39 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 14 14 14 6 6 9 9 9 9 9 9 13 13 13 13 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 5 15 33 34 12 32 8 12 24 8 12 24 1 3 1 3 2 9 2 9 9 22 23 9 22 23 9 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 5 12 24 5 12 24 5 12 24 2 6 2 6 2 6 16 17 16 17 16 17 18 35 18 35 19 36 19 36 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 2.0271 -177.8521 171.3443 49.568 -67.3916 -4.3478 -171.4233 160.8501 -76.495 40.7996 -19.5833 103.0716 -139.6338 -175.4912 4.6306 4.938 -174.9402 4.0969 -176.8583 169.6829 -11.2723 -61.5374 175.0755 59.5975 175.3066 51.9195 -63.5585 57.7395 -65.6477 178.8744 63.2196 -176.9 -57.5758 -174.2951 -54.4147 64.9094 -56.7168 63.1636 -177.5122 -178.1614 62.1618 -57.7018 57.702 -61.9749 178.1616 -59.8818 -179.5586 60.5778 -61.4856 175.3964 56.7576 62.6777 -60.4403 -179.0791 176.5144 53.3965 -65.2423 -111.6005 69.4162 11.123 -167.8604 131.3372 -47.6462 -82.4434 97.4852 36.043 -144.0284 159.3102 -20.7611 179.6572 -0.1506 -0.2725 179.9197 -179.7975 0.0807 0.1321 -179.9897 0.2324 179.9675 -179.9606 -0.2255 0.0483 -179.8611 -179.8296 0.2611 -0.0488 179.7396 -179.7838 0.0047 -0.0907 -179.8791 179.8186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.1607999999998 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-34.7954 -45.3023 -19.5840 -2.9175 -26.9517 60.2465 -7777.5505 -2348.7220 -741.6705 -507.2180 -532.5044 -158.3127 53.3540 -19.9417 17.0427 -1629.7684 -1563.0955 -516.3644 146.6504 -126.2583 -26.6439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:10,11,20,18,19,16,17,8,14,7,15,9,12,13,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1,18.1/rA:40OO1O1ONNCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s5s8;s7;s7;s2s6s9;s1s3s5;s1;s14;s15;s15;s16;s17;s18s19;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s5;s6;s14;s14;s16;s17;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.449608 0.000000 2.358217 4.547465 0.000000 5.536988 2.678751 3.954246 0.000000 2.276733 3.472678 2.343796 4.345788 0.000000 4.430549 2.292922 2.784353 1.437821 3.045810 0.000000 4.909430 4.417049 4.920062 6.324269 3.067278 5.040738 0.000000 4.703154 2.867131 4.364885 4.930331 2.481758 3.765564 1.551898 0.000000 3.685103 2.521630 2.896937 3.790707 1.481027 2.456118 2.609331 1.541017 0.000000 5.390662 5.179897 4.967120 6.695325 3.752805 5.352632 1.547469 2.573307 3.143437 0.000000 6.237938 5.192831 6.433490 7.450019 4.429954 6.285893 1.547536 2.529568 3.941018 2.544369 0.000000 4.433817 1.283101 3.301761 2.398890 2.499678 1.365457 3.956105 2.536663 1.550399 4.517599 5.061223 0.000000 1.395418 4.351664 1.271034 4.409104 1.371288 3.171029 4.212098 3.762064 2.497050 4.570822 5.658656 3.212357 0.000000 1.507046 6.606402 2.770127 6.150927 3.655218 5.198847 6.293697 6.104626 4.942057 6.574356 7.668985 5.529247 2.450661 0.000000 2.428731 7.680295 4.240049 7.371330 4.693027 6.495649 7.173851 7.098005 6.106666 7.603081 8.409499 6.715365 3.709535 1.507720 0.000000 3.202457 7.862282 4.998167 7.496631 5.267623 6.828339 7.902205 7.646862 6.680916 8.530409 9.050966 7.055264 4.422514 2.539383 1.418227 0.000000 3.343826 8.771725 5.194243 8.623748 5.543924 7.641140 7.613050 7.807735 6.956081 7.932970 8.777272 7.773481 4.640597 2.540006 1.417087 2.443994 0.000000 4.448181 9.069833 6.385491 8.818504 6.478441 8.181868 8.923441 8.765654 7.923718 9.618933 9.956424 8.335134 5.740237 3.838329 2.457317 1.411845 2.824066 0.000000 4.553246 9.872007 6.541838 9.797599 6.707748 8.874246 8.670820 8.909207 8.159753 9.095037 9.710878 8.954263 5.912112 3.839947 2.457803 2.824856 1.413034 2.447877 0.000000 5.005243 10.007223 7.051474 9.885655 7.115782 9.113938 9.275973 9.345520 8.591254 9.876694 10.264950 9.205045 6.378473 4.347915 2.840201 2.448501 2.448118 1.415047 1.413984 0.000000 4.175097 4.870526 4.658343 6.595982 2.716856 5.268436 1.110943 2.181804 2.839758 2.163098 2.163039 4.285567 3.756986 5.564946 6.299523 7.045724 6.649153 7.993291 7.648356 8.267985 0.000000 4.861606 2.731825 4.874862 5.077372 2.741278 4.085579 2.196291 1.107742 2.167784 3.528803 2.708492 2.763472 4.103808 6.325823 7.161562 7.526124 7.927331 8.559580 8.917682 9.206434 2.559362 0.000000 5.676758 2.748277 4.995218 4.922612 3.417775 3.908652 2.182146 1.105951 2.151778 2.808607 2.787285 2.687387 4.606271 7.020121 8.095780 8.641023 8.836488 9.796329 9.972022 10.412241 3.093619 1.762190 0.000000 3.947656 3.251711 2.670230 4.025691 2.094621 2.628777 2.848001 2.185356 1.106369 2.789371 4.287846 2.159837 2.655090 5.014266 6.314281 7.064274 7.074868 8.355158 8.366289 8.939048 3.161781 3.090376 2.523953 0.000000 4.755626 5.158279 4.101987 6.246293 3.344277 4.852868 2.217288 2.883348 2.869484 1.105431 3.521457 4.265632 3.875855 5.792968 6.923476 7.929784 7.271754 9.080658 8.513517 9.343729 2.509669 3.907543 3.230250 2.227348 0.000000 5.925740 6.246775 5.746353 7.773740 4.561421 6.409958 2.195862 3.531890 4.165586 1.105393 2.753286 5.591431 5.294436 7.051519 7.965295 8.968748 8.106861 9.969314 9.203015 10.077760 2.526324 4.367610 3.804741 3.813916 1.780679 0.000000 6.246800 5.119532 5.503895 6.676393 4.422012 5.438579 2.197471 2.814077 3.476528 1.107254 2.838992 4.598261 5.271684 7.414607 8.529703 9.424123 8.934631 10.562038 10.129530 10.886231 3.093262 3.807511 2.595921 3.038232 1.790253 1.787122 0.000000 6.674109 6.259131 7.031770 8.426562 5.112917 7.200095 2.201486 3.504062 4.789061 2.785846 1.105441 6.035211 6.233292 8.048255 8.700442 9.426990 8.894679 10.254707 9.769853 10.416051 2.510913 3.737080 3.805912 5.010363 3.787583 2.535004 3.192575 0.000000 7.041451 5.170799 6.933242 7.501609 5.057255 6.430415 2.197833 2.796718 4.267456 2.815170 1.106976 5.189800 6.299956 8.460357 9.303908 9.939500 9.735798 10.903221 10.720483 11.269575 3.093651 3.054303 2.597943 4.526985 3.855369 3.110593 2.659928 1.787335 0.000000 6.294545 5.121561 6.740835 7.528299 4.536886 6.459094 2.207399 2.772060 4.205845 3.517516 1.106103 5.165085 5.838254 7.778065 8.389788 8.875761 8.808626 9.700024 9.641600 10.061180 2.522230 2.485853 3.142665 4.793608 4.388327 3.776759 3.855978 1.788814 1.787008 0.000000 2.388584 3.860042 3.231518 5.070525 1.021469 3.877643 2.994367 2.608962 2.173326 3.996536 4.140466 3.149608 2.063319 3.889387 4.634123 5.095477 5.404623 6.165008 6.425916 6.760816 2.411397 2.537152 3.672313 2.945973 3.801411 4.674912 4.763146 4.774678 4.911379 4.048006 0.000000 3.884968 3.252112 1.922180 2.098055 2.936917 1.033058 5.230452 4.175202 2.683427 5.376786 6.615459 2.139085 2.629936 4.446274 5.827951 6.278356 6.944031 7.670811 8.226880 8.545576 5.317938 4.613357 4.463078 2.595482 4.692404 6.367077 5.581003 7.430879 6.861146 6.867063 3.872123 0.000000 2.121658 6.382788 2.590627 5.521998 3.904845 4.763619 6.784317 6.359393 5.042676 7.066269 8.197308 5.327615 2.628729 1.104175 2.187595 2.750172 3.404660 4.130657 4.593877 4.884645 6.179809 6.564442 7.185377 5.116430 6.250182 7.666527 7.798581 8.688824 8.902700 8.291652 4.288132 3.972461 0.000000 2.121558 7.066743 2.808896 6.567365 4.007746 5.520691 6.345292 6.321850 5.156695 6.370162 7.772596 5.893109 2.759015 1.103863 2.182015 3.446184 2.686271 4.621719 4.086670 4.878107 5.646751 6.712698 7.189800 4.998790 5.487432 6.759379 7.208822 8.062184 8.540358 8.026899 4.366073 4.666565 1.793247 0.000000 3.238625 7.230435 4.729139 6.711914 5.035157 6.201074 7.861317 7.393341 6.357224 8.555946 9.023016 6.501833 4.228693 2.743542 2.178805 1.096689 3.437592 2.177642 3.921544 3.442049 7.106716 7.215285 8.327657 6.812016 7.965830 9.115138 9.367969 9.519165 9.840273 8.807710 4.930914 5.722227 2.570222 3.781815 0.000000 3.483779 8.897734 5.091722 8.795069 5.537573 7.704864 7.336605 7.686412 6.862035 7.464923 8.528654 7.823567 4.626007 2.745621 2.178202 3.438091 1.096806 3.920870 2.178096 3.441283 6.391470 7.942161 8.684661 6.832001 6.758741 7.545171 8.472931 8.560078 9.471223 8.686703 5.484788 6.956849 3.711245 2.455023 4.343668 0.000000 5.968603 2.045453 4.615677 1.011660 4.516835 1.909150 6.181420 4.687522 3.816294 6.700820 7.140901 2.276219 4.857528 6.756215 7.905776 7.965650 9.152992 9.237538 10.282230 10.321559 6.537848 4.687106 4.573321 4.230343 6.413073 7.795421 6.614960 8.174378 7.117998 7.129991 5.113325 2.825650 6.209596 7.234530 7.165186 9.352727 0.000000 5.235797 9.413169 7.099413 9.129570 7.114706 8.633303 9.609239 9.343012 8.523990 10.406846 10.583577 8.790046 6.454694 4.714692 3.448265 2.176736 3.919585 1.095523 3.441113 2.180239 8.708250 9.033837 10.353741 9.041899 9.910922 10.805165 11.320844 10.935257 11.512498 10.237510 6.761439 8.199500 4.843643 5.579311 2.506442 5.016390 9.497593 0.000000 5.392996 10.750581 7.347017 10.756582 7.481659 9.771950 9.188251 9.580120 8.909726 9.532501 10.169256 9.811141 6.723700 4.716364 3.448441 3.920381 2.177811 3.441565 1.095532 2.179723 8.138441 9.628462 10.646426 9.059141 8.971317 9.520350 10.594501 10.115078 11.202482 10.138018 7.179024 9.105880 5.534643 4.779779 5.017069 2.506593 11.242939 4.347699 0.000000 6.063128 10.970545 8.141642 10.898759 8.123945 10.156347 10.184476 10.292369 9.603492 10.826748 11.094302 10.215230 7.442617 5.443665 3.935950 3.441535 3.441555 2.181130 2.180301 1.095751 9.152059 10.099973 11.370696 9.983944 10.335670 10.982049 11.853271 11.202491 12.122443 10.838505 7.706333 9.613184 5.960541 5.954092 4.347247 4.346829 11.306800 2.512259 2.512068 0.000000 0.4485470 0.1437822 0.1205931 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= 228 228 228 228 228 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 10753 LenP2D= 33384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.13D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 229 229 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -954.133648490168 -953.887329716765 0.246318773403 -954.445988646674 -0.558658929909 -954.485235425622 -0.039246778947 -954.596208192734 -0.110972767112 -954.621287236337 -0.025079043604 -954.625563711342 -0.004276475004 -954.625836479711 -0.000272768370 -954.625851955054 -0.000015475342 -954.625888707143 -0.000036752090 -954.625888020860 0.000000686283 -954.625889193819 -0.000001172959 -954.625889197300 -0.000000003481 -954.625889241627 -0.000000044327 -954.625889247449 -0.000000005822 -954.625889247492 -0.000000000044 -954.625889247513 -0.000000000021 -954.625889248 17 9.513556111107e+02 -5.276013557344e+03 1.847289031127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 983040000 MDV= 564648031 LenX= 564648031 LenY= 564589990 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.08590353e-01 1.05606690e+00 -1.15463916e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 7 7 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 -0.002056770 0.014403000 0.027381834 -0.002245031 -0.014548454 0.043275043 0.012009974 -0.021118762 -0.045015502 -0.002057345 -0.024591635 0.003458003 -0.018357646 0.010017365 0.005572987 -0.005422045 0.019999841 0.006868163 0.003653285 -0.001360895 -0.000815483 -0.002256388 -0.000288603 0.007824823 0.005314935 0.004675142 -0.020121919 -0.004283846 -0.003551323 -0.002857383 -0.002339313 -0.000064481 0.004193827 0.007869283 0.018448119 -0.029463535 0.019043434 0.014797666 0.032462149 -0.020792768 -0.008449230 -0.015946472 0.021476079 -0.004767510 -0.009204928 -0.003463559 -0.010251622 0.007136306 -0.003544702 0.011795156 -0.003950068 -0.004863456 -0.008731861 0.007969846 -0.004929715 0.011469351 -0.002260686 -0.011094592 0.003102107 0.005738950 -0.007964599 0.000064953 0.001552562 -0.000114889 -0.001786558 0.007129735 0.005895925 -0.001463946 -0.002348616 -0.000402025 0.000757315 -0.008446209 -0.004108388 -0.004116753 -0.005428063 -0.000862988 0.006008252 -0.001532387 0.007613963 -0.001186467 -0.002305078 -0.001191671 0.006246282 -0.001758082 0.006997645 -0.000946012 -0.001670956 0.000674344 -0.000050334 0.007565348 -0.002932935 -0.000027066 0.004395107 -0.009775751 0.004183192 -0.007203182 0.002587027 -0.005676435 -0.002156617 0.002482125 0.001559478 -0.005857593 0.004354536 -0.005227144 -0.000087312 0.004338559 0.003003579 -0.004434348 0.022730652 -0.015383187 -0.005364504 -0.003000666 -0.004269484 0.003999775 -0.003081041 0.005835394 -0.001152638 -0.005899636 0.001491569 0.002857106 0.045015502 0.011081011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -954.668164696210 -954.668175456938 -0.000010760727 -954.668175450314 0.000000006624 -954.668175470124 -0.000000019810 -954.668175481553 -0.000000011430 -954.668175482598 -0.000000001044 -954.668175482676 -0.000000000078 -954.668175482660 0.000000000015 -954.668175483 8 9.500852715773e+02 -5.254727639704e+03 1.837077921471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 983040000 MDV= 564648031 LenX= 564648031 LenY= 564589990 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= 28920 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 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 -18.813448 -18.803325 -18.764705 -18.742867 -14.067809 -14.048444 -10.061290 -10.002628 -9.968206 -9.968141 -9.928585 -9.919393 -9.919189 -9.918704 -9.918326 -9.918077 -9.913659 -9.906775 -9.888687 -9.887707 -1.021871 -1.006404 -0.939872 -0.930521 -0.873016 -0.791520 -0.787516 -0.746084 -0.718061 -0.689670 -0.686629 -0.639214 -0.620172 -0.602523 -0.571334 -0.559069 -0.556349 -0.537281 -0.519102 -0.498673 -0.490524 -0.473430 -0.463256 -0.456073 -0.442272 -0.423032 -0.417276 -0.407078 -0.405741 -0.390594 -0.386160 -0.385020 -0.382387 -0.368418 -0.364230 -0.351417 -0.345967 -0.340997 -0.338340 -0.337092 -0.327932 -0.323399 -0.311599 -0.310453 -0.293932 -0.293066 -0.291513 -0.285536 -0.265576 -0.255178 -0.247961 -0.237905 -0.235402 -0.214551 -0.190664 -0.059810 -0.049803 -0.035084 -0.024388 0.014587 0.044113 0.055588 0.067472 0.081311 0.085757 0.090498 0.096831 0.103481 0.109601 0.115728 0.120430 0.124584 0.128998 0.129349 0.130878 0.142068 0.145412 0.150205 0.153771 0.157558 0.162052 0.166712 0.180947 0.183178 0.188537 0.192814 0.199424 0.210163 0.215628 0.219537 0.225653 0.235090 0.242063 0.249113 0.255290 0.261068 0.264135 0.277274 0.278162 0.282588 0.287074 0.295952 0.300206 0.306478 0.315617 0.327253 0.329759 0.332296 0.339660 0.345257 0.349148 0.353162 0.357924 0.359525 0.370148 0.373618 0.384815 0.390810 0.392437 0.397052 0.408283 0.414218 0.417056 0.423961 0.434330 0.443853 0.454432 0.459207 0.472027 0.474604 0.481468 0.488836 0.492154 0.500411 0.505524 0.536536 0.547857 0.581371 0.590607 0.597987 0.601472 0.608760 0.615659 0.631310 0.649555 0.652073 0.664982 0.685578 0.711870 0.716699 0.744658 0.753568 0.766407 0.789275 0.809054 0.816584 0.840553 0.847816 0.851181 0.860562 0.880652 0.900344 0.904914 0.911273 0.924379 0.944884 0.954045 0.961904 0.970524 0.980133 0.995749 1.018136 1.024923 1.038238 1.049063 1.053784 1.071636 1.084551 1.095701 1.120214 1.130286 1.135221 1.144709 1.151625 1.179652 1.189631 1.226541 1.255634 1.281831 1.294546 1.311419 1.318442 1.352390 1.464498 1.467553 1.493975 1.629140 1.646623 1.690447 1.730519 22.302299 22.347775 22.443947 22.508213 22.522968 22.540800 22.585300 22.599882 22.631814 22.645028 22.654933 22.657686 22.675324 22.764772 31.439087 31.495489 41.462925 41.503053 41.527735 41.545950 29.116073 29.118578 29.117782 29.118311 22.045150 22.044962 15.958953 15.956048 15.958027 15.958069 15.954963 15.955079 15.956101 15.954884 15.956126 15.956060 15.959971 15.956641 15.957063 15.957054 2.398748 2.362561 2.739504 2.695727 2.058799 1.660015 2.151475 1.432054 1.592383 1.613713 1.607566 1.692768 1.337678 1.579015 1.791091 1.433630 1.632909 1.527669 1.390076 1.595277 1.673206 1.069886 1.610771 1.439178 1.249058 1.353253 1.161979 1.944986 1.708116 1.115759 1.279628 1.318308 1.426436 1.749508 1.475417 1.530382 1.520000 1.066629 1.514149 1.830792 1.620114 1.289739 1.443749 1.629310 1.517919 1.383195 1.393786 1.637498 2.268931 2.158982 2.140682 1.171598 1.438078 2.293273 2.369791 1.572090 1.393941 2.248982 2.357098 2.938211 2.045179 1.383213 1.429390 1.343658 1.254248 1.464623 1.714903 1.511245 1.181292 1.267001 1.197425 1.254713 1.235787 1.348274 1.450971 1.339068 1.400012 1.351734 1.307492 1.462549 1.619801 1.560515 1.535034 1.687643 1.501950 1.116438 1.374573 0.912603 1.293130 1.538439 1.646357 1.566101 1.335937 1.535731 1.681351 1.448466 1.490470 1.301305 1.580866 1.415212 1.569461 1.581408 1.355637 1.386315 1.355578 1.524426 1.919506 1.669469 1.418651 1.795853 1.686596 2.065703 1.711369 1.763802 1.653186 1.988618 2.164575 1.833129 1.785714 1.811639 2.096809 1.984069 1.969708 1.948274 2.040809 2.245696 2.394242 2.228571 2.870909 2.561073 2.134770 2.750608 2.271927 2.334952 2.236112 2.014125 2.287182 2.152455 2.295423 2.135716 2.217505 2.214580 3.011861 2.130145 2.061900 2.138696 2.479748 2.340538 2.535000 2.373486 2.470117 2.575813 2.550726 2.690191 2.442694 2.674238 2.736916 2.850175 2.804782 2.938706 2.905375 2.892348 2.874903 2.917176 2.817855 2.930945 3.136199 2.890653 2.695934 2.899738 2.734883 3.027782 3.029780 2.833371 2.751616 2.664198 2.872093 2.743026 2.697950 2.648453 2.667817 2.646883 2.798031 2.645488 2.820981 2.822885 2.737427 2.809704 2.876019 3.069902 3.100873 2.854033 3.197132 3.374981 3.052497 3.361095 4.811827 5.063580 5.147731 5.292401 57.407745 57.397451 57.411272 57.409373 57.408447 57.406484 57.398853 57.403373 57.397404 57.387330 57.389707 57.393807 57.372392 57.381296 80.072465 80.072764 105.849615 105.848585 105.843089 105.844567 9.500852715773D+02 PT8128.200S 2017-09-24T15:08:02.000+02:00 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 39 40 O O O O N N 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 -0.260568 -0.215906 -0.276790 -0.326267 -0.387586 -0.338216 -0.002741 -0.468648 -0.215752 -0.734361 -0.718098 0.271191 0.284232 -0.429455 0.487044 -0.402406 -0.405828 -0.230990 -0.231689 -0.237639 0.212317 0.235188 0.211394 0.228053 0.234991 0.218821 0.205978 0.218993 0.209648 0.220165 0.328892 0.325043 0.229554 0.224727 0.245372 0.241407 0.347856 0.234010 0.232631 0.235430 0.00000 -14.04844 -10.06129 -10.00263 -9.96821 -9.96814 -9.92858 -9.91939 -9.91919 -9.91870 -9.91833 -9.91808 -9.91366 -9.90677 -9.88869 -9.88771 -1.02187 -1.00640 -0.93987 -0.93052 -0.87302 -0.79152 -0.78752 -0.74608 -0.71806 -0.68967 -0.68663 -0.63921 -0.62017 -0.60252 -0.57133 -0.55907 -0.55635 -0.53728 -0.51910 -0.49867 -0.49052 -0.47343 -0.46326 -0.45607 -0.44227 -0.42303 -0.41728 -0.40708 -0.40574 -0.39059 -0.38616 -0.38502 -0.38239 -0.36842 -0.36423 -0.35142 -0.34597 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0.86056 0.88065 0.90034 0.90491 0.91127 0.92438 0.94488 0.95404 0.96190 0.97052 0.98013 0.99575 1.01814 1.02492 1.03824 1.04906 1.05378 1.07164 1.08455 1.09570 1.12021 1.13029 1.13522 1.14471 1.15163 1.17965 1.18963 1.22654 1.25563 1.28183 1.29455 1.31142 1.31844 1.35239 1.46450 1.46755 1.49398 1.62914 1.64662 1.69045 1.73052 22.30230 22.34777 22.44395 22.50821 22.52297 22.54080 22.58530 22.59988 22.63181 22.64503 22.65493 22.65769 22.67532 22.76477 31.43909 31.49549 41.46292 41.50305 41.52773 41.54595 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 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 -18.81345 -18.80333 -18.76470 -18.74287 -14.06781 -14.04844 -10.06129 -10.00263 -9.96821 -9.96814 -9.92858 -9.91939 -9.91919 -9.91870 -9.91833 -9.91808 -9.91366 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-0.00179 0.06630 0.18652 1.17426 0.81433 0.72470 0.69820 0.91420 0.91708 0.87165 0.23064 0.22897 0.14271 1.17427 0.81431 0.72489 0.69979 0.90385 0.89815 0.89795 0.20369 0.19595 0.19546 1.17449 0.81406 0.78517 0.23141 0.80431 0.88691 0.80450 0.13077 0.05033 0.06120 1.17450 0.81435 0.80076 0.13049 0.82501 0.81111 0.83801 0.04781 0.12678 0.10264 1.17441 0.81407 0.74511 0.70631 0.77225 0.94124 0.87692 0.04829 0.20704 0.14154 1.17437 0.81399 0.75586 0.38888 0.86905 0.87095 0.85279 -0.08151 -0.07895 -0.04157 1.17441 0.81404 0.75484 0.55388 0.88476 0.87590 0.84448 0.13653 0.20867 0.12610 1.17441 0.81405 0.75510 0.54920 0.88069 0.86226 0.86180 0.10328 0.16648 0.22885 1.17442 0.81415 0.75663 0.51698 0.87521 0.86791 0.86039 0.04879 0.11711 0.19143 1.17442 0.81415 0.75633 0.51814 0.88212 0.87548 0.84589 0.09895 0.16838 0.08984 1.17443 0.81417 0.75734 0.53158 0.89365 0.85626 0.84804 0.16351 0.06651 0.12458 0.51726 0.28679 0.51084 0.25593 0.50959 0.25582 0.51136 0.19740 0.51321 0.26479 0.51064 0.27233 0.50944 0.27978 0.51097 0.27288 0.50965 0.27937 0.51128 0.27321 0.48733 0.17744 0.46262 0.15261 0.51075 0.24926 0.51332 0.25429 0.51514 0.24761 0.51558 0.25029 0.46316 0.16310 0.51556 0.25387 0.51564 0.25417 0.51548 0.25199 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 O O O O N N 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 -0.287388 -0.321035 -0.336991 -0.378738 -0.387587 -0.337415 -0.010487 -0.486659 -0.194709 -0.716743 -0.708300 0.256854 0.328555 -0.427197 0.476137 -0.373611 -0.396129 -0.223032 -0.223696 -0.230076 0.195947 0.233234 0.234589 0.291240 0.222000 0.217034 0.210780 0.216148 0.210976 0.215509 0.335222 0.384775 0.239986 0.232394 0.237252 0.234130 0.373744 0.230577 0.230183 0.232529 0.00000 -1.35484079e+00 1.42102566e+00 8.80261652e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4437 3.6119 0.2237 4.9955 -115.7969 -121.6203 -121.2252 10.0429 -5.2070 -4.4512 3.7506 -2.0728 -1.6777 10.0429 -5.2070 -4.4512 -161.9396 0.7524 35.0470 -38.2727 47.2490 12.4831 -39.2287 -3.1209 21.9743 13.9930 -8482.0272 -2541.3680 -751.8802 -314.5904 -297.7732 -202.0380 -136.6817 20.4905 -67.0851 -1850.7760 -1594.7408 -537.9555 -92.7626 52.9555 -55.6943 0 -954.6681755 7.636E-9 6.354E-6 2.7884569,-1.5410986,-1.2473583,7.4666136,-3.8712757,-3.3093666 C01 [X(C14H20N2O4)] -1.3548408 1.4210257 0.0880262 @ 0.000018688 -0.000009849 -0.000014731 0.000000803 -0.000005786 0.000005537 0.000004540 -0.000007624 -0.000012409 0.000006333 -0.000005619 0.000004770 0.000023384 0.000016972 -0.000004160 0.000001922 0.000012547 -0.000005825 -0.000001967 -0.000003376 0.000006306 0.000005232 0.000012870 -0.000003529 -0.000020642 -0.000006117 0.000000587 0.000000842 0.000000322 -0.000000884 -0.000000027 0.000000479 0.000001343 0.000003811 0.000005345 -0.000002821 -0.000032533 0.000013787 0.000014251 0.000001807 0.000003756 0.000006106 0.000000936 -0.000003395 0.000000176 -0.000000586 0.000000060 0.000000852 0.000000668 -0.000000352 -0.000000984 0.000000174 -0.000001454 -0.000001951 -0.000001130 -0.000000973 -0.000000258 -0.000000240 0.000000044 -0.000000770 0.000000562 -0.000002530 0.000000230 -0.000001125 -0.000001885 0.000001173 -0.000002295 -0.000001436 0.000000081 -0.000000841 -0.000001534 0.000000970 0.000000701 0.000001107 0.000001467 -0.000000749 0.000000795 0.000001956 -0.000001447 0.000002013 0.000002291 0.000000030 -0.000000507 0.000002957 -0.000001076 0.000000485 0.000002322 -0.000000110 -0.000000277 0.000001562 -0.000001853 -0.000009897 0.000006248 0.000000448 -0.000005285 0.000004135 0.000001274 0.000000837 -0.000003357 -0.000000150 0.000001933 -0.000000344 0.000000141 -0.000000622 -0.000001776 -0.000000112 0.000000223 0.000000709 -0.000006348 -0.000000269 -0.000010549 0.000000312 -0.000001798 -0.000001727 0.000000196 -0.000000950 0.000000469 0.000000429 -0.000002037 -0.000000425 260.1607999999998 AuxInfo=1/0/N:10,11,20,18,19,16,17,8,14,7,15,9,12,13,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1,18.1/rA:40OO1O1ONNCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s5s8;s7;s7;s2s6s9;s1s3s5;s1;s14;s15;s15;s16;s17;s18s19;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s5;s6;s14;s14;s16;s17;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000171765 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:10,11,20,18,19,16,17,8,14,7,15,9,12,13,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1,18.1/rA:40OO1O1ONNCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s5s8;s7;s7;s2s6s9;s1s3s5;s1;s14;s15;s15;s16;s17;s18s19;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s5;s6;s14;s14;s16;s17;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29142.inp" -scrdir="/scratch/" chk=000171765-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 000171765 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000270 0.000057 0.088774 0.027197 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.552092e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1512.8962525601 240 560 240 75 75 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 40 40 40 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 0 260.1607999999998 AuxInfo=1/0/N:10,11,20,18,19,16,17,8,14,7,15,9,12,13,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1,18.1/rA:40OO1O1ONNCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s5s8;s7;s7;s2s6s9;s1s3s5;s1;s14;s15;s15;s16;s17;s18s19;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s5;s6;s14;s14;s16;s17;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.449608 0.000000 2.358217 4.547464 0.000000 5.536988 2.678751 3.954244 0.000000 2.276732 3.472679 2.343796 4.345788 0.000000 4.430549 2.292923 2.784352 1.437821 3.045810 0.000000 4.909429 4.417049 4.920061 6.324269 3.067278 5.040738 0.000000 4.703154 2.867131 4.364885 4.930331 2.481758 3.765564 1.551898 0.000000 3.685103 2.521631 2.896937 3.790708 1.481027 2.456119 2.609330 1.541017 0.000000 5.390661 5.179897 4.967120 6.695325 3.752805 5.352633 1.547469 2.573307 3.143437 0.000000 6.237939 5.192831 6.433491 7.450019 4.429954 6.285894 1.547537 2.529569 3.941018 2.544369 0.000000 4.433817 1.283102 3.301760 2.398890 2.499678 1.365457 3.956105 2.536663 1.550400 4.517599 5.061223 0.000000 1.395418 4.351664 1.271035 4.409104 1.371288 3.171029 4.212097 3.762064 2.497049 4.570821 5.658656 3.212356 0.000000 1.507047 6.606403 2.770127 6.150926 3.655218 5.198847 6.293697 6.104627 4.942057 6.574356 7.668986 5.529247 2.450662 0.000000 2.428731 7.680295 4.240049 7.371329 4.693027 6.495649 7.173851 7.098005 6.106665 7.603080 8.409499 6.715364 3.709535 1.507719 0.000000 3.202457 7.862282 4.998167 7.496630 5.267622 6.828339 7.902204 7.646862 6.680915 8.530408 9.050966 7.055264 4.422514 2.539382 1.418228 0.000000 3.343826 8.771725 5.194243 8.623747 5.543924 7.641140 7.613049 7.807736 6.956080 7.932970 8.777272 7.773481 4.640597 2.540006 1.417087 2.443994 0.000000 4.448181 9.069833 6.385491 8.818503 6.478441 8.181868 8.923440 8.765654 7.923717 9.618933 9.956424 8.335133 5.740236 3.838329 2.457317 1.411845 2.824066 0.000000 4.553247 9.872008 6.541839 9.797599 6.707748 8.874247 8.670821 8.909208 8.159753 9.095037 9.710879 8.954263 5.912113 3.839947 2.457804 2.824856 1.413035 2.447878 0.000000 5.005243 10.007223 7.051475 9.885654 7.115781 9.113939 9.275973 9.345520 8.591253 9.876694 10.264950 9.205045 6.378473 4.347915 2.840201 2.448501 2.448118 1.415048 1.413984 0.000000 4.175097 4.870526 4.658343 6.595981 2.716856 5.268436 1.110943 2.181804 2.839757 2.163098 2.163040 4.285566 3.756986 5.564947 6.299523 7.045723 6.649153 7.993291 7.648356 8.267985 0.000000 4.861605 2.731824 4.874861 5.077372 2.741277 4.085578 2.196290 1.107742 2.167783 3.528803 2.708493 2.763471 4.103808 6.325823 7.161562 7.526124 7.927331 8.559580 8.917683 9.206434 2.559362 0.000000 5.676757 2.748276 4.995217 4.922612 3.417775 3.908652 2.182146 1.105951 2.151778 2.808607 2.787286 2.687387 4.606271 7.020121 8.095780 8.641022 8.836488 9.796328 9.972023 10.412241 3.093619 1.762189 0.000000 3.947655 3.251711 2.670229 4.025691 2.094621 2.628777 2.848001 2.185356 1.106369 2.789371 4.287846 2.159837 2.655089 5.014266 6.314281 7.064273 7.074867 8.355157 8.366289 8.939047 3.161781 3.090375 2.523953 0.000000 4.755625 5.158279 4.101987 6.246293 3.344278 4.852869 2.217288 2.883348 2.869484 1.105431 3.521457 4.265632 3.875854 5.792968 6.923475 7.929783 7.271753 9.080658 8.513517 9.343728 2.509669 3.907543 3.230250 2.227349 0.000000 5.925740 6.246775 5.746353 7.773740 4.561421 6.409958 2.195862 3.531890 4.165586 1.105392 2.753286 5.591430 5.294436 7.051519 7.965295 8.968748 8.106861 9.969314 9.203015 10.077760 2.526324 4.367609 3.804741 3.813916 1.780679 0.000000 6.246800 5.119531 5.503895 6.676392 4.422012 5.438579 2.197471 2.814076 3.476527 1.107255 2.838991 4.598261 5.271683 7.414607 8.529702 9.424123 8.934631 10.562038 10.129530 10.886231 3.093262 3.807510 2.595920 3.038232 1.790253 1.787122 0.000000 6.674109 6.259131 7.031770 8.426561 5.112917 7.200095 2.201486 3.504062 4.789060 2.785846 1.105440 6.035210 6.233291 8.048255 8.700442 9.426989 8.894679 10.254707 9.769853 10.416050 2.510913 3.737080 3.805912 5.010362 3.787583 2.535003 3.192574 0.000000 7.041451 5.170799 6.933243 7.501610 5.057255 6.430416 2.197833 2.796718 4.267457 2.815171 1.106976 5.189800 6.299956 8.460358 9.303908 9.939500 9.735799 10.903221 10.720484 11.269575 3.093652 3.054303 2.597943 4.526985 3.855370 3.110594 2.659929 1.787335 0.000000 6.294545 5.121561 6.740835 7.528299 4.536886 6.459094 2.207400 2.772060 4.205844 3.517516 1.106103 5.165085 5.838254 7.778066 8.389788 8.875760 8.808626 9.700024 9.641601 10.061180 2.522230 2.485853 3.142665 4.793607 4.388327 3.776759 3.855977 1.788815 1.787008 0.000000 2.388584 3.860043 3.231518 5.070524 1.021469 3.877644 2.994367 2.608963 2.173326 3.996536 4.140467 3.149608 2.063319 3.889387 4.634122 5.095476 5.404623 6.165008 6.425917 6.760816 2.411397 2.537152 3.672313 2.945973 3.801411 4.674912 4.763146 4.774678 4.911380 4.048006 0.000000 3.884967 3.252113 1.922179 2.098056 2.936917 1.033058 5.230451 4.175202 2.683427 5.376786 6.615459 2.139085 2.629936 4.446273 5.827951 6.278355 6.944030 7.670810 8.226880 8.545576 5.317937 4.613356 4.463078 2.595482 4.692404 6.367076 5.581003 7.430879 6.861147 6.867063 3.872122 0.000000 2.121658 6.382788 2.590627 5.521998 3.904845 4.763619 6.784317 6.359394 5.042676 7.066269 8.197309 5.327615 2.628730 1.104175 2.187595 2.750172 3.404659 4.130657 4.593877 4.884645 6.179809 6.564442 7.185377 5.116430 6.250182 7.666527 7.798581 8.688823 8.902701 8.291652 4.288132 3.972461 0.000000 2.121558 7.066744 2.808898 6.567365 4.007746 5.520692 6.345292 6.321851 5.156695 6.370162 7.772597 5.893109 2.759015 1.103863 2.182015 3.446183 2.686270 4.621719 4.086670 4.878106 5.646751 6.712698 7.189801 4.998791 5.487432 6.759379 7.208822 8.062184 8.540358 8.026900 4.366073 4.666565 1.793247 0.000000 3.238626 7.230435 4.729139 6.711914 5.035157 6.201074 7.861317 7.393341 6.357224 8.555947 9.023017 6.501834 4.228693 2.743542 2.178806 1.096688 3.437592 2.177641 3.921544 3.442049 7.106716 7.215285 8.327658 6.812016 7.965830 9.115138 9.367969 9.519165 9.840274 8.807710 4.930914 5.722227 2.570222 3.781815 0.000000 3.483779 8.897734 5.091723 8.795068 5.537573 7.704864 7.336605 7.686412 6.862034 7.464923 8.528655 7.823566 4.626007 2.745621 2.178201 3.438090 1.096805 3.920870 2.178096 3.441283 6.391470 7.942161 8.684661 6.832001 6.758741 7.545172 8.472931 8.560078 9.471223 8.686704 5.484788 6.956848 3.711244 2.455022 4.343668 0.000000 5.968602 2.045453 4.615676 1.011661 4.516835 1.909150 6.181419 4.687521 3.816294 6.700820 7.140901 2.276219 4.857529 6.756215 7.905776 7.965650 9.152992 9.237538 10.282231 10.321559 6.537848 4.687105 4.573320 4.230343 6.413073 7.795421 6.614960 8.174377 7.117998 7.129990 5.113325 2.825651 6.209596 7.234530 7.165187 9.352727 0.000000 5.235798 9.413169 7.099413 9.129569 7.114706 8.633304 9.609240 9.343013 8.523990 10.406846 10.583578 8.790046 6.454695 4.714692 3.448266 2.176737 3.919585 1.095524 3.441114 2.180240 8.708251 9.033838 10.353741 9.041899 9.910922 10.805166 11.320844 10.935257 11.512499 10.237510 6.761439 8.199500 4.843643 5.579311 2.506442 5.016390 9.497593 0.000000 5.392997 10.750581 7.347018 10.756582 7.481660 9.771951 9.188251 9.580121 8.909726 9.532502 10.169257 9.811141 6.723700 4.716365 3.448441 3.920382 2.177812 3.441565 1.095532 2.179723 8.138441 9.628463 10.646426 9.059141 8.971317 9.520351 10.594502 10.115078 11.202483 10.138018 7.179024 9.105880 5.534643 4.779778 5.017069 2.506594 11.242939 4.347700 0.000000 6.063128 10.970545 8.141642 10.898758 8.123945 10.156347 10.184476 10.292369 9.603491 10.826748 11.094302 10.215229 7.442617 5.443665 3.935950 3.441535 3.441555 2.181130 2.180301 1.095751 9.152059 10.099973 11.370695 9.983943 10.335670 10.982049 11.853271 11.202490 12.122443 10.838505 7.706332 9.613183 5.960541 5.954091 4.347246 4.346829 11.306799 2.512259 2.512068 0.000000 C14H20N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:10,11,20,18,19,16,17,8,14,7,15,9,12,13,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1,18.1/rA:40OO1O1ONNCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s5s8;s7;s7;s2s6s9;s1s3s5;s1;s14;s15;s15;s16;s17;s18s19;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s5;s6;s14;s14;s16;s17;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4485470 0.1437822 0.1205931 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= 12880 NPrTT= 65460 LenC2= 10753 LenP2D= 33384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.13D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 229 229 229 229 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -954.221049412249 -954.030814489876 0.190234922373 -954.495983454618 -0.465168964743 -954.525864985442 -0.029881530823 -954.646817749461 -0.120952764020 -954.662703439847 -0.015885690386 -954.667519980607 -0.004816540760 -954.667879070717 -0.000359090110 -954.667942809596 -0.000063738879 -954.668026914442 -0.000084104846 -954.668026692956 0.000000221486 -954.668027541487 -0.000000848531 -954.668027665426 -0.000000123939 -954.668027756958 -0.000000091532 -954.668027762232 -0.000000005274 -954.668027762467 -0.000000000235 -954.668027762499 -0.000000000033 -954.668027762539 -0.000000000040 -954.668027763 18 9.500860564688e+02 -5.254728502959e+03 1.837078166168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208128. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 2.70D+02 7.91D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 8.74D+01 1.88D+00. 120 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 3.29D-01 6.84D-02. 120 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 8.96D-05 6.60D-04. 76 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.33D-08 1.47D-05. 6 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.61D-12 1.18D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 5.58D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 565 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.322 15.191 177.190 -4.852 6.771 148.313 324.595 35.551 304.808 -6.017 5.039 295.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2976.500S 2017-09-24T15:20:39.000+02:00 -18.81345 -18.80332 -18.76471 -18.74287 -14.06781 -14.04846 -10.06130 -10.00263 -9.96820 -9.96814 -9.92858 -9.91938 -9.91917 -9.91869 -9.91831 -9.91806 -9.91365 -9.90675 -9.88868 -9.88770 -1.02187 -1.00640 -0.93988 -0.93052 -0.87302 -0.79149 -0.78750 -0.74607 -0.71806 -0.68967 -0.68664 -0.63922 -0.62017 -0.60252 -0.57133 -0.55907 -0.55635 -0.53728 -0.51910 -0.49867 -0.49052 -0.47338 -0.46325 -0.45607 -0.44227 -0.42303 -0.41727 -0.40708 -0.40574 -0.39059 -0.38617 -0.38503 -0.38239 -0.36842 -0.36423 -0.35142 -0.34597 -0.34099 -0.33834 -0.33709 -0.32793 -0.32340 -0.31160 -0.31045 -0.29393 -0.29307 -0.29151 -0.28553 -0.26558 -0.25518 -0.24797 -0.23791 -0.23541 -0.21455 -0.19066 -0.05981 -0.04980 -0.03509 -0.02439 0.01459 0.04411 0.05559 0.06748 0.08131 0.08580 0.09051 0.09684 0.10348 0.10961 0.11574 0.12044 0.12459 0.12900 0.12935 0.13089 0.14207 0.14541 0.15021 0.15377 0.15756 0.16206 0.16671 0.18095 0.18319 0.18855 0.19282 0.19943 0.21017 0.21563 0.21954 0.22565 0.23509 0.24206 0.24912 0.25531 0.26107 0.26415 0.27728 0.27815 0.28261 0.28709 0.29596 0.30018 0.30649 0.31562 0.32724 0.32978 0.33231 0.33967 0.34527 0.34918 0.35317 0.35794 0.35955 0.37020 0.37363 0.38484 0.39089 0.39274 0.39705 0.40829 0.41422 0.41708 0.42398 0.43432 0.44385 0.45444 0.45922 0.47203 0.47460 0.48148 0.48883 0.49215 0.50040 0.50555 0.53655 0.54784 0.58136 0.59062 0.59799 0.60149 0.60876 0.61565 0.63131 0.64954 0.65206 0.66502 0.68555 0.71188 0.71669 0.74466 0.75360 0.76644 0.78928 0.80906 0.81660 0.84056 0.84783 0.85118 0.86057 0.88065 0.90034 0.90492 0.91127 0.92438 0.94487 0.95405 0.96190 0.97054 0.98012 0.99574 1.01812 1.02493 1.03824 1.04907 1.05379 1.07165 1.08458 1.09571 1.12021 1.13029 1.13521 1.14470 1.15162 1.17966 1.18963 1.22654 1.25565 1.28182 1.29455 1.31140 1.31844 1.35238 1.46450 1.46755 1.49397 1.62912 1.64661 1.69044 1.73050 22.30232 22.34777 22.44395 22.50822 22.52298 22.54082 22.58531 22.59989 22.63182 22.64504 22.65495 22.65770 22.67534 22.76479 31.43909 31.49548 41.46293 41.50305 41.52773 41.54595 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 O O O O N N 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 -0.287372 -0.321042 -0.336931 -0.378733 -0.387561 -0.337449 -0.010351 -0.486416 -0.194816 -0.716783 -0.708258 0.256940 0.328382 -0.427118 0.476235 -0.373574 -0.396204 -0.222995 -0.223727 -0.230060 0.195902 0.233185 0.234503 0.291227 0.221980 0.217044 0.210740 0.216125 0.210956 0.215484 0.335223 0.384774 0.239969 0.232374 0.237256 0.234120 0.373753 0.230542 0.230179 0.232499 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 O O O O N N C C C C C C C C C C C C C C -0.287372 -0.321042 -0.336931 -0.004979 -0.052338 0.047325 0.185551 -0.018728 0.096411 -0.067019 -0.065693 0.256940 0.328382 0.045225 0.476235 -0.136318 -0.162084 0.007547 0.006452 0.002438 0.00000 1.26692976e+00 1.50248277e+00 2.50059411e-02 2.16321948e+02 1.51913309e+01 1.77190487e+02 -4.85204763e+00 6.77130746e+00 1.48312609e+02 -27.0845 -24.9051 -14.5256 -9.8032 -6.0742 -0.0003 0.0003 0.0006 6.8983 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.5298 -18.7998 -12.0274 33.6154 43.1793 54.0130 72.3734 79.4228 114.7641 123.9439 142.2714 188.6086 193.0133 202.2794 224.6892 232.6538 256.7997 260.2859 301.3920 317.7018 325.7435 339.6784 396.1455 402.4361 407.4830 438.4191 488.8616 510.3806 524.6279 541.3173 561.9785 616.2144 641.0092 689.1473 697.5024 706.4911 737.7528 755.7331 762.6465 820.6761 832.1018 842.2169 854.4091 872.9256 911.6710 925.6757 930.2253 946.3052 951.8262 956.5072 967.0167 978.3873 991.3382 996.9694 999.4098 1026.1256 1035.0397 1089.0501 1107.9713 1133.7085 1156.8739 1174.0108 1176.5418 1188.4148 1191.3576 1197.9589 1217.3532 1228.4252 1253.0576 1267.4020 1300.9449 1325.9415 1333.0492 1336.5733 1348.6464 1354.8640 1358.5842 1378.6096 1386.1436 1396.2453 1440.0206 1453.3886 1466.8214 1470.2333 1473.9618 1478.9556 1481.8338 1487.6445 1487.9540 1494.7438 1567.4133 1596.2599 1617.1393 1621.6529 2959.3619 2969.3213 2972.2490 2993.6779 3011.6371 3018.7992 3055.3865 3061.7444 3069.5165 3069.9921 3074.8004 3084.0922 3123.3384 3125.9469 3137.7861 3150.6179 3166.4798 3266.6239 3378.5097 3558.3058 3.8744 2.8399 3.5449 4.9945 6.8292 5.9905 3.5852 5.7960 5.1367 7.6390 4.1261 5.2174 1.5389 1.7955 3.0333 1.5626 4.0398 6.2130 2.9949 2.9736 3.7888 5.4164 2.3810 2.7946 2.0694 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