Gaussian 09 GINC-KIMIK2026 CBGUSER 000181847 EM64L-G09RevD.01 19-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 318.2182999999998 1 1 AuxInfo=1/0/N:20,25,15,12,21,16,19,14,13,24,10,11,7,9,8,23,22,18,17,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:41OOOONC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9;s7;s5s11;s8;s10s12;s10;s1s14;s2s16s17;s9;s5;s11;s3s19;s4s21s22;s1s2;s3;s12;s13;s14;s15;s16;s19;s20;s20;s20;s21;s24;s24;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32323.inp" -scrdir="/scratch/" chk=000181847.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000181847 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 19 19 20 20 20 21 21 22 24 24 25 25 25 17 24 18 24 22 25 23 38 6 13 20 7 8 9 12 10 14 11 19 15 16 13 21 15 26 27 17 28 29 18 30 18 22 31 32 33 34 23 35 23 36 37 39 40 41 1.3753 1.4732 1.3744 1.4703 1.3462 1.4606 1.3661 0.9996 1.4216 1.3539 1.4836 1.4172 1.4498 1.446 1.4332 1.4228 1.4387 1.4242 1.4126 1.435 1.4384 1.4145 1.4316 1.3635 1.096 1.1047 1.3622 1.0887 1.0955 1.3608 1.0907 1.4506 1.3905 1.0964 1.112 1.1122 1.1062 1.3725 1.0902 1.458 1.0995 1.0998 1.0953 1.0998 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 17 18 22 23 6 6 13 5 5 7 6 6 9 6 6 10 7 7 11 8 8 15 9 9 13 7 7 15 5 5 11 8 8 17 10 10 12 10 10 18 1 1 14 2 2 16 9 9 22 5 5 5 32 32 33 11 11 23 3 3 19 4 4 21 1 1 1 2 2 36 3 3 3 39 39 40 1 2 3 4 5 5 5 6 6 6 7 7 7 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 24 25 38 13 20 20 7 8 8 9 12 12 10 14 14 11 19 19 15 16 16 13 21 21 15 26 26 11 27 27 17 28 28 12 29 29 18 30 30 14 18 18 16 17 17 22 31 31 32 33 34 33 34 34 23 35 35 19 23 23 21 22 22 2 36 37 36 37 37 39 40 41 40 41 41 106.5485 106.6353 119.7456 112.2381 121.4019 121.4938 116.8452 117.2848 122.8041 119.9077 120.9451 118.7424 120.3061 117.7639 122.9045 119.2535 118.0432 122.808 119.1456 119.9196 121.8713 118.1448 118.9054 120.1679 120.8885 121.0701 118.3675 120.5514 122.0825 118.6893 119.2127 117.5974 122.1804 120.1015 120.762 118.4603 120.7367 116.9766 120.6545 122.3626 127.9247 109.6003 122.47 128.9327 109.6574 121.3739 121.2284 120.4203 118.3487 110.9214 111.2716 112.1999 107.9081 106.6964 107.6148 119.8084 119.2271 120.9644 114.223 126.8074 118.9695 123.9939 115.3402 120.6659 107.5467 107.8567 107.83 107.9528 107.9596 117.3256 110.0806 100.9944 110.0609 111.7381 111.7501 111.717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 24 24 17 17 17 24 24 18 18 18 25 25 22 22 22 38 38 13 13 20 20 6 6 20 20 6 6 6 13 13 13 5 5 8 8 5 5 7 7 6 6 12 12 6 6 9 9 6 6 14 14 6 6 10 10 7 7 19 19 7 7 11 11 8 8 16 16 8 8 15 15 9 9 21 21 9 9 13 13 7 7 26 26 8 8 28 28 10 10 30 30 1 1 14 14 9 9 31 31 11 11 35 35 3 3 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 17 17 24 24 24 18 18 24 24 24 22 22 25 25 25 23 23 6 6 6 6 13 13 13 13 20 20 20 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 19 19 19 19 15 15 15 15 16 16 16 16 13 13 13 13 21 21 21 21 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 14 18 2 36 37 16 17 1 36 37 19 23 39 40 41 21 22 7 8 7 8 11 27 11 27 32 33 34 32 33 34 9 12 9 12 10 14 10 14 11 19 11 19 15 26 15 26 15 16 15 16 17 28 17 28 13 21 13 21 22 31 22 31 12 29 12 29 18 30 18 30 5 27 5 27 23 35 23 35 10 29 10 29 1 18 1 18 2 17 2 17 2 16 2 16 3 23 3 23 4 22 4 22 4 21 4 21 -179.858 -0.666 0.0318 -116.1679 116.2258 176.7614 -1.0479 0.6387 116.7753 -115.47 -179.7063 0.2144 -61.599 -179.8106 62.01 0.4821 -179.5882 -11.6867 168.981 162.2809 -17.0514 2.759 -178.6878 -171.4768 7.0764 -39.5943 80.5442 -158.8176 134.6358 -105.2257 15.4125 12.6427 -166.4359 -168.0047 12.9166 163.5084 -19.7333 -15.807 160.9513 -4.8761 174.4712 174.1882 -6.4645 -1.8892 176.9091 179.0261 -2.1756 7.9275 -175.0444 -168.9531 8.0749 176.504 -7.4899 -6.7839 169.2223 -4.2484 177.9801 176.3796 -1.3918 -178.2579 1.1593 1.0826 -179.5003 2.8676 -179.4442 -174.2702 3.4181 -3.9143 176.9753 173.1645 -5.9459 5.4398 -173.1061 -176.8054 4.6487 0.7099 -179.1341 -177.0168 3.1392 -6.0547 176.3098 175.1731 -2.4623 -179.1072 1.7951 4.7999 -174.2979 -178.867 -1.2834 0.2269 177.8106 1.1165 -176.8877 -179.639 2.3568 179.829 -0.0985 0.4001 -179.5274 -179.7816 0.2922 0.0596 -179.8666 -0.4549 179.4773 179.4625 -0.6053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 238 246 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 86478 LenC2= 13657 LenP2D= 43314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.01D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00884 0.00972 0.01319 0.01560 0.01612 0.01644 0.01660 0.01669 0.01686 0.01704 0.01805 0.01814 0.01832 0.01884 0.01927 0.01944 0.01960 0.02022 0.02037 0.02055 0.02063 0.02078 0.02084 0.02115 0.02140 0.02149 0.02174 0.02236 0.02308 0.02371 0.03057 0.07271 0.07452 0.07503 0.09855 0.10051 0.10754 0.11403 0.11688 0.14456 0.15474 0.15972 0.15978 0.15989 0.15996 0.15998 0.16000 0.16000 0.16006 0.16023 0.16084 0.16349 0.16655 0.22378 0.22968 0.23097 0.23407 0.23490 0.23644 0.23949 0.24045 0.24276 0.24612 0.24718 0.24893 0.24984 0.25008 0.25101 0.26104 0.30577 0.31971 0.32504 0.32929 0.32985 0.33321 0.33698 0.33702 0.33735 0.33977 0.34108 0.34150 0.34187 0.34191 0.34214 0.34682 0.34741 0.34795 0.34871 0.35108 0.35648 0.36906 0.37421 0.37840 0.38057 0.38561 0.39108 0.39397 0.39507 0.40543 0.41079 0.41355 0.42427 0.42973 0.46462 0.46997 0.47821 0.48824 0.49820 0.50359 0.50678 0.51505 0.52037 0.52376 0.55431 0.70829 0.76828 RFO step: Lambda=-2.47369850D-07. 1 2 0.00103280 0.00000076 0.00000091 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.64960 2.82419 2.64508 2.81950 2.58931 2.81203 2.63306 1.87072 2.69550 2.57821 2.83331 2.72148 2.74988 2.75239 2.71027 2.75060 2.72647 2.72976 2.67222 2.71114 2.71458 2.65964 2.70381 2.61482 2.06304 2.06559 2.61692 2.05531 2.06890 2.61274 2.06462 2.69243 2.66698 2.06266 2.07418 2.08212 2.07989 2.63270 2.07362 2.74873 2.08106 2.08137 2.07899 2.07644 2.07941 1.85228 1.85407 2.18533 1.96055 2.11718 2.14691 2.00932 2.04284 2.13506 2.10527 2.10627 2.06636 2.11056 2.04992 2.16979 2.06184 2.06354 2.16413 2.05536 2.08770 2.12000 2.07386 2.06519 2.10079 2.11539 2.11660 2.08635 2.07993 2.14876 2.02565 2.10795 2.06646 2.14685 2.06739 2.11630 2.07023 2.09532 2.05747 2.10077 2.12446 2.21496 1.92501 2.14303 2.24175 1.92715 2.11316 2.13528 2.13072 2.01700 1.91819 1.94407 1.88890 1.91843 1.89154 1.90164 2.11080 2.08073 2.09165 1.99067 2.21260 2.07992 2.15550 2.04358 2.08410 1.86611 1.90204 1.90202 1.90335 1.90256 1.98415 1.92965 1.80322 1.92944 1.93759 1.92417 1.93694 -3.12853 -0.00740 -0.00312 -2.05807 2.05090 3.07284 -0.01730 0.01244 2.06654 -2.04122 -3.12218 0.01907 -1.07558 3.13343 1.06011 0.01079 -3.13510 -0.20844 2.93962 2.77599 -0.35913 0.06334 -3.12157 -2.93278 0.16550 -0.41061 1.71987 -2.47324 2.58274 -1.56997 0.52011 0.20157 -2.93737 -2.94637 0.19787 2.90133 -0.30307 -0.23357 2.84522 -0.05424 3.06805 3.08464 -0.07626 -0.02660 3.08838 3.11765 -0.05056 0.10323 -3.10037 -2.97955 0.10005 3.12132 -0.09719 -0.08347 2.98120 -0.09368 3.11188 3.06600 -0.01163 -3.10586 0.01441 0.01652 3.13679 0.06317 -3.13386 -3.01806 0.06809 -0.04386 3.13055 3.03621 -0.07257 0.09296 -3.00335 -3.11316 0.07372 -0.00087 3.13996 -3.07663 0.06420 -0.10391 3.09391 3.06420 -0.02117 3.13372 0.01495 0.06549 -3.05328 -3.11327 -0.02797 -0.00497 3.08033 0.01608 -3.07848 3.13821 0.04366 3.13246 -0.00882 0.01089 -3.13039 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0.00053 0.00054 0.00118 0.00128 -0.00092 -0.00086 -0.00091 0.00003 -0.00019 -0.00081 0.00019 -0.00103 -0.00002 0.00039 0.00009 0.00060 0.00030 -0.00022 -0.00035 -0.00048 -0.00045 -0.00058 -0.00071 0.00064 0.00093 -0.00035 -0.00006 -0.00146 -0.00084 -0.00041 0.00020 -0.00003 0.00021 -0.00032 -0.00008 0.00031 0.00009 0.00060 0.00038 0.00065 0.00047 0.00008 -0.00010 -0.00066 -0.00096 -0.00005 -0.00035 -0.00041 -0.00010 -0.00064 -0.00033 -0.00003 0.00017 0.00021 0.00041 -0.00043 -0.00032 -0.00025 -0.00014 0.00017 0.00006 -0.00001 -0.00012 0.00025 0.00056 -0.00006 0.00025 0.00003 -0.00003 0.00035 0.00029 -0.00006 -0.00017 0.00016 0.00005 0.00007 0.00012 0.00039 0.00044 -0.00006 -0.00010 0.00005 0.00001 -0.00005 -0.00001 -0.00008 -0.00005 0.00031 0.00021 0.00012 0.00002 0.00017 0.00039 0.00023 0.00046 -0.00042 -0.00063 -0.00030 -0.00051 -0.00023 0.00006 0.00004 -0.00009 -0.00003 -0.00002 0.00002 -0.00004 0.00010 0.00006 -0.00004 0.00008 -0.00005 -0.00008 -0.00004 -0.00022 0.00020 0.00008 0.00001 0.00002 0.00010 -0.00001 -0.00002 0.00007 0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00006 0.00000 0.00021 -0.00001 0.00000 -0.00004 0.00004 -0.00007 0.00007 0.00003 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00004 0.00000 0.00035 0.00005 -0.00024 -0.00003 0.00015 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00005 -0.00001 -0.00018 0.00022 -0.00004 0.00000 0.00005 0.00007 -0.00015 0.00006 -0.00005 -0.00003 0.00005 0.00000 -0.00003 0.00003 0.00010 -0.00008 -0.00004 0.00002 -0.00059 0.00053 -0.00007 0.00004 0.00003 -0.00004 0.00005 -0.00001 0.00029 0.00001 -0.00030 -0.00020 -0.00006 0.00027 -0.00006 -0.00010 0.00016 0.00010 0.00015 -0.00001 -0.00030 0.00020 -0.00013 0.00001 0.00007 -0.00008 0.00009 -0.00016 0.00007 0.00015 -0.00011 -0.00004 0.00001 -0.00005 0.00001 0.00009 0.00008 -0.00014 -0.00003 -0.00006 0.00003 -0.00004 0.00008 0.00001 0.00048 0.00039 -0.00060 -0.00069 -0.00049 -0.00039 -0.00036 0.00058 0.00058 0.00053 0.00130 0.00137 -0.00111 -0.00101 -0.00101 0.00005 -0.00012 -0.00121 -0.00008 -0.00208 -0.00095 0.00047 0.00006 0.00129 0.00088 0.00104 0.00082 0.00075 0.00018 -0.00004 -0.00011 0.00093 0.00109 -0.00018 -0.00002 -0.00158 -0.00106 -0.00042 0.00011 0.00009 0.00018 -0.00008 0.00002 0.00030 0.00017 0.00047 0.00033 0.00058 0.00025 0.00010 -0.00023 -0.00040 -0.00091 0.00012 -0.00038 -0.00083 -0.00035 -0.00092 -0.00044 0.00023 0.00041 0.00032 0.00050 -0.00032 -0.00022 0.00001 0.00011 0.00019 0.00012 -0.00014 -0.00021 0.00058 0.00101 0.00009 0.00051 0.00006 0.00006 0.00056 0.00057 -0.00013 -0.00023 0.00000 -0.00009 -0.00009 0.00000 0.00044 0.00054 0.00000 -0.00005 0.00007 0.00003 -0.00002 0.00002 -0.00010 -0.00005 0.00024 0.00017 0.00007 0.00000 0.00027 0.00044 0.00026 0.00044 -0.00047 -0.00063 -0.00040 -0.00056 2.64937 2.82425 2.64511 2.81941 2.58929 2.81202 2.63308 1.87068 2.69560 2.57827 2.83327 2.72156 2.74983 2.75231 2.71022 2.75039 2.72667 2.72984 2.67222 2.71116 2.71468 2.65963 2.70379 2.61489 2.06306 2.06557 2.61688 2.05528 2.06888 2.61268 2.06462 2.69264 2.66697 2.06266 2.07414 2.08217 2.07983 2.63276 2.07366 2.74874 2.08106 2.08140 2.07902 2.07645 2.07942 1.85232 1.85407 2.18568 1.96060 2.11694 2.14688 2.00948 2.04285 2.13506 2.10525 2.10623 2.06634 2.11061 2.04991 2.16961 2.06205 2.06349 2.16413 2.05541 2.08777 2.11985 2.07392 2.06514 2.10076 2.11545 2.11660 2.08632 2.07996 2.14886 2.02557 2.10792 2.06648 2.14626 2.06792 2.11623 2.07027 2.09535 2.05744 2.10081 2.12445 2.21526 1.92501 2.14273 2.24154 1.92708 2.11342 2.13521 2.13063 2.01717 1.91828 1.94422 1.88890 1.91813 1.89174 1.90151 2.11081 2.08080 2.09158 1.99076 2.21244 2.07999 2.15565 2.04346 2.08406 1.86612 1.90199 1.90203 1.90344 1.90265 1.98401 1.92962 1.80316 1.92947 1.93755 1.92425 1.93695 -3.12805 -0.00701 -0.00371 -2.05876 2.05042 3.07245 -0.01766 0.01303 2.06712 -2.04070 -3.12088 0.02044 -1.07669 3.13241 1.05910 0.01084 -3.13522 -0.20965 2.93954 2.77391 -0.36008 0.06380 -3.12151 -2.93149 0.16638 -0.40957 1.72069 -2.47249 2.58292 -1.57000 0.52000 0.20250 -2.93628 -2.94655 0.19786 2.89974 -0.30413 -0.23399 2.84532 -0.05415 3.06824 3.08456 -0.07624 -0.02630 3.08855 3.11812 -0.05023 0.10381 -3.10011 -2.97944 0.09982 3.12092 -0.09810 -0.08335 2.98081 -0.09452 3.11153 3.06507 -0.01207 -3.10563 0.01482 0.01684 3.13728 0.06285 -3.13408 -3.01805 0.06820 -0.04367 3.13067 3.03607 -0.07278 0.09354 -3.00234 -3.11307 0.07423 -0.00081 3.14002 -3.07607 0.06476 -0.10405 3.09368 3.06420 -0.02126 3.13363 0.01495 0.06594 -3.05274 -3.11327 -0.02802 -0.00490 3.08035 0.01606 -3.07845 3.13812 0.04361 3.13269 -0.00865 0.01096 -3.13038 -3.13686 0.00930 0.00550 -3.13153 -0.00022 3.13709 3.14109 -0.00479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000022 0.006187 0.001033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.714983e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 19 19 20 20 20 21 21 22 24 24 25 25 25 17 24 18 24 22 25 23 38 6 13 20 7 8 9 12 10 14 11 19 15 16 13 21 15 26 27 17 28 29 18 30 18 22 31 32 33 34 23 35 23 36 37 39 40 41 1.4021 1.4945 1.3997 1.492 1.3702 1.4881 1.3934 0.9899 1.4264 1.3643 1.4993 1.4401 1.4552 1.4565 1.4342 1.4556 1.4428 1.4445 1.4141 1.4347 1.4365 1.4074 1.4308 1.3837 1.0917 1.0931 1.3848 1.0876 1.0948 1.3826 1.0925 1.4248 1.4113 1.0915 1.0976 1.1018 1.1006 1.3932 1.0973 1.4546 1.1013 1.1014 1.1002 1.0988 1.1004 -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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 17 18 22 23 6 6 13 5 5 7 6 6 9 6 6 10 7 7 11 8 8 15 9 9 13 7 7 15 5 5 11 8 8 17 10 10 12 10 10 18 1 1 14 2 2 16 9 9 22 5 5 5 32 32 33 11 11 23 3 3 19 4 4 21 1 1 1 2 2 36 3 3 3 39 39 40 1 2 3 4 5 5 5 6 6 6 7 7 7 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 24 25 38 13 20 20 7 8 8 9 12 12 10 14 14 11 19 19 15 16 16 13 21 21 15 26 26 11 27 27 17 28 28 12 29 29 18 30 30 14 18 18 16 17 17 22 31 31 32 33 34 33 34 34 23 35 35 19 23 23 21 22 22 2 36 37 36 37 37 39 40 41 40 41 41 106.128 106.2304 125.2101 112.331 121.3053 123.0088 115.1258 117.0463 122.3297 120.6229 120.6803 118.3936 120.9259 117.4519 124.3196 118.1345 118.2319 123.9956 117.7637 119.6165 121.467 118.8232 118.3264 120.3666 121.2029 121.2724 119.5391 119.1712 123.1149 116.0611 120.7769 118.3996 123.0056 118.4525 121.2551 118.6153 120.0533 117.8846 120.365 121.7227 126.9079 110.2948 122.7866 128.4427 110.4173 121.075 122.3425 122.0815 115.5657 109.9039 111.3872 108.2263 109.9181 108.3773 108.956 120.9399 119.2171 119.8429 114.057 126.7724 119.1705 123.5013 117.0883 119.4099 106.9202 108.9787 108.9778 109.0539 109.0089 113.6832 110.5606 103.3169 110.5486 111.0157 110.2466 110.9786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 24 24 17 17 17 24 24 18 18 18 25 25 22 22 22 38 38 13 13 20 20 6 6 20 20 6 6 6 13 13 13 5 5 8 8 5 5 7 7 6 6 12 12 6 6 9 9 6 6 14 14 6 6 10 10 7 7 19 19 7 7 11 11 8 8 16 16 8 8 15 15 9 9 21 21 9 9 13 13 7 7 26 26 8 8 28 28 10 10 30 30 1 1 14 14 9 9 31 31 11 11 35 35 3 3 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 17 17 24 24 24 18 18 24 24 24 22 22 25 25 25 23 23 6 6 6 6 13 13 13 13 20 20 20 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 19 19 19 19 15 15 15 15 16 16 16 16 13 13 13 13 21 21 21 21 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 14 18 2 36 37 16 17 1 36 37 19 23 39 40 41 21 22 7 8 7 8 11 27 11 27 32 33 34 32 33 34 9 12 9 12 10 14 10 14 11 19 11 19 15 26 15 26 15 16 15 16 17 28 17 28 13 21 13 21 22 31 22 31 12 29 12 29 18 30 18 30 5 27 5 27 23 35 23 35 10 29 10 29 1 18 1 18 2 17 2 17 2 16 2 16 3 23 3 23 4 22 4 22 4 21 4 -179.2517 -0.4238 -0.1787 -117.919 117.5081 176.061 -0.9915 0.7129 118.404 -116.9534 -178.8876 1.0927 -61.6261 179.5322 60.7397 0.6185 -179.628 -11.943 168.4277 159.0527 -20.5767 3.6289 -178.8528 -168.0359 9.4823 -23.5262 98.5412 -141.7061 147.9802 -89.9524 29.8003 11.5493 -168.2988 -168.8147 11.3372 166.2338 -17.3647 -13.3825 163.0189 -3.1075 175.7865 176.7367 -4.3692 -1.524 176.9511 178.6282 -2.8966 5.9146 -177.6379 -170.7154 5.7322 178.8387 -5.5688 -4.7826 170.81 -5.3676 178.2974 175.6686 -0.6663 -177.9524 0.8257 0.9464 179.7246 3.6195 -179.557 -172.9222 3.9014 -2.5132 179.3673 173.9618 -4.1577 5.326 -172.079 -178.3711 4.2239 -0.0497 179.9063 -176.2777 3.6783 -5.9538 177.2678 175.5655 -1.2129 179.5488 0.8565 3.7524 -174.9399 -178.3772 -1.6027 -0.2848 176.4898 0.9211 -176.3836 179.8063 2.5015 179.4765 -0.5055 0.6241 -179.3579 -179.7445 0.5074 0.2997 -179.4484 0.0142 179.7783 179.9937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2182999999998 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3.768170 4.226162 7.364353 7.967807 2.524324 1.455172 2.515262 0.000000 7.514396 7.948496 3.662695 4.269295 2.843329 2.517138 1.456503 3.842895 0.000000 4.178155 3.761732 7.492654 8.593172 3.806793 2.487784 2.875416 1.455557 4.329859 0.000000 7.705438 8.540016 4.207514 3.755699 2.437272 2.875663 2.489694 4.320695 1.444527 5.180479 0.000000 6.464729 6.188372 5.119049 6.606554 3.744578 2.468877 1.434211 2.874157 2.515052 2.456202 3.812679 0.000000 6.762924 7.891267 5.611365 4.926288 1.364330 2.432767 2.804163 3.764003 2.448843 4.919893 1.407419 4.234090 0.000000 2.493122 3.636187 8.630887 8.952391 3.052997 2.562534 3.846274 1.442784 5.043136 2.486122 5.237399 4.302088 4.377595 0.000000 5.603640 4.968105 6.472194 7.965463 4.250429 2.838767 2.456006 2.498185 3.785540 1.434672 4.945478 1.383705 5.074077 3.794728 0.000000 3.623440 2.505434 8.835899 10.020822 5.029741 3.821419 4.309122 2.522912 5.761422 1.436492 6.592697 3.746022 6.236482 2.888835 2.471628 0.000000 1.402107 2.319615 9.745718 10.262627 4.422547 3.793816 4.931586 2.428969 6.240481 2.790504 6.569015 5.070737 5.756006 1.384813 4.220002 2.444409 0.000000 2.319845 1.399714 9.850555 10.751406 5.245947 4.295687 5.130095 2.843516 6.552966 2.415132 7.156827 4.862621 6.555616 2.466687 3.718587 1.382602 1.424775 0.000000 8.747875 8.957420 2.333632 3.718362 4.255530 3.833673 2.534597 5.037931 1.414076 5.243599 2.447310 2.986203 3.724358 6.318456 4.368611 6.630834 7.434566 7.581648 0.000000 4.945144 6.433133 7.840010 7.325300 1.499323 2.571514 3.825808 3.053986 4.312940 4.442661 3.746367 4.986295 2.417952 2.946267 5.214666 5.395271 4.202815 5.268818 5.717169 0.000000 9.058991 9.958899 3.754583 2.454631 3.738291 4.305014 3.807762 5.745945 2.494696 6.582586 1.430794 5.008068 2.472753 6.616649 6.241446 8.001402 7.963215 8.578539 2.826636 4.876834 0.000000 9.950811 10.304988 1.370205 2.429605 5.112778 4.989670 3.828690 6.293371 2.475218 6.618871 2.843363 4.397457 4.248936 7.493074 5.779696 8.018041 8.680407 8.922641 1.411306 6.514800 2.459035 0.000000 10.084700 10.759812 2.525759 1.393353 4.893652 5.177169 4.332488 6.591053 2.877785 7.201704 2.457188 5.254539 3.744399 7.616572 6.600114 8.630811 8.910460 9.368130 2.471577 6.146203 1.393163 1.454565 0.000000 1.494496 1.492013 11.941883 12.561681 6.709659 6.098430 7.164423 4.694464 8.513981 4.666403 8.881797 7.093889 8.044044 3.671922 6.016063 3.671912 2.315941 2.313594 9.651487 6.304708 10.270855 10.931091 11.209489 0.000000 12.434681 12.669495 1.488065 2.759928 7.631634 7.512863 6.287370 8.775518 4.999725 8.964523 5.282547 6.605016 6.673849 9.999324 7.959799 10.315032 11.153180 11.308739 3.759217 9.004374 4.486549 2.538311 3.099443 13.368124 0.000000 7.517207 7.090054 4.463382 6.367193 4.619761 3.459983 2.189218 3.965222 2.737985 3.438137 4.168788 1.091711 4.877387 5.389523 2.139877 4.605427 6.123830 5.814062 2.651124 5.935472 5.147452 4.002512 5.100129 8.078781 5.943013 0.000000 7.213694 8.579434 6.272363 5.081949 2.089621 3.395323 3.893518 4.606660 3.449381 5.862433 2.179448 5.319990 1.093061 4.980871 6.121514 7.116528 6.355672 7.296302 4.615554 2.516672 2.724057 4.905791 4.108687 8.577335 7.175458 5.954988 0.000000 2.750782 4.445939 8.852528 8.824582 2.851227 2.872136 4.263287 2.230272 5.240524 3.492564 5.139208 4.994066 4.086200 1.087625 4.703354 3.971062 2.129741 3.432796 6.590214 2.416514 6.427579 7.631881 7.552186 4.158306 10.145417 6.068521 4.485644 0.000000 6.165430 5.104085 6.921749 8.707794 5.339980 3.932435 3.447457 3.482903 4.665456 2.182063 5.919665 2.151882 6.138820 4.661986 1.094814 2.669234 4.841084 4.042425 5.016883 6.270012 7.155592 6.411552 7.378036 6.334363 8.397851 2.464204 7.193454 5.639604 0.000000 4.484062 2.832251 9.143003 10.595776 5.974538 4.687611 4.928931 3.510738 6.356127 2.200886 7.335576 4.078384 7.119284 3.980903 2.699966 1.092549 3.444728 2.166515 7.051958 6.423019 8.713971 8.460059 9.216236 4.225504 10.628060 4.745326 8.047613 5.061931 2.432073 0.000000 8.940663 8.859948 2.455442 4.552819 4.952717 4.249196 2.822415 5.240387 2.197855 5.140423 3.459009 2.712302 4.637223 6.605421 4.034720 6.438221 7.582923 7.526529 1.091511 6.413135 3.916219 2.124320 3.434902 9.699218 3.939895 2.014587 5.595025 7.031374 4.471847 6.696763 0.000000 4.329247 5.680992 8.376502 8.134231 2.138510 2.693498 4.014262 2.738368 4.779208 3.993731 4.480337 4.938128 3.281224 2.513751 4.910819 4.771138 3.582318 4.574236 6.163177 1.097607 5.708858 7.104552 6.899375 5.592374 9.619449 5.940666 3.522534 2.236465 5.893162 5.783935 6.723068 0.000000 4.635237 6.432030 8.443400 7.789034 2.160278 3.165514 4.476322 3.436955 4.951005 4.884608 4.303482 5.633374 2.954445 2.941018 5.791784 5.705685 4.126909 5.372536 6.353654 1.101811 5.351187 7.105851 6.660062 6.089506 9.571712 6.610883 2.888206 2.068204 6.847254 6.780115 7.067654 1.800757 0.000000 5.911310 7.417989 7.947765 7.129823 2.119347 3.369599 4.421729 4.044193 4.641472 5.369722 3.840796 5.650900 2.499573 4.019189 6.015447 6.361503 5.231407 6.273413 5.982103 1.100633 4.749787 6.606712 6.063648 7.265362 9.007870 6.511048 2.214683 3.475708 7.061697 7.357453 6.771601 1.782659 1.792553 0.000000 9.395560 10.516016 4.672549 2.716424 4.069459 4.920671 4.675559 6.335248 3.482801 7.323266 2.187236 5.964799 2.707648 7.028702 7.131341 8.713524 8.406274 9.161521 3.923855 4.947363 1.097315 3.458967 2.160203 10.691796 5.184508 6.188986 2.501233 6.679843 8.092730 9.498498 5.013514 5.883470 5.313033 4.644968 0.000000 2.125270 2.124065 12.700126 13.264136 7.274775 6.752510 7.864922 5.375096 9.216814 5.366132 9.538107 7.810697 8.627107 4.334959 6.714932 4.353595 3.039628 3.041455 10.386243 6.701828 10.930520 11.666303 11.911117 1.101252 14.130977 8.801526 9.096987 4.757906 7.007617 4.843593 10.450934 5.885184 6.527547 7.571368 11.312737 0.000000 2.125379 2.123614 12.439846 13.072227 7.363652 6.745366 7.770426 5.363732 9.090035 5.319597 9.459644 7.682388 8.655557 4.326094 6.617866 4.311448 3.036812 3.030799 10.192479 7.019240 10.820385 11.453881 11.738130 1.101416 13.849613 8.638040 9.185680 4.721427 6.896873 4.779774 10.222960 6.415874 6.681605 8.015237 11.235749 1.843989 0.000000 11.565640 12.478701 3.896296 0.989940 6.258544 6.841538 6.197196 8.277617 4.769172 9.040609 3.971988 7.217161 4.938843 9.145600 8.542014 10.467142 10.493177 11.097495 4.458604 7.277828 2.550371 3.286492 1.992383 12.792977 3.692980 7.092139 4.879429 8.903796 9.353433 11.115773 5.379725 8.158989 7.674482 6.978858 2.385790 13.468704 13.303186 0.000000 12.805234 13.118887 2.138824 2.535378 7.776522 7.795245 6.635590 9.121991 5.294219 9.386751 5.401932 7.055173 6.738385 10.331382 8.423778 10.768661 11.529924 11.738185 4.169976 9.063418 4.470288 2.884042 3.120786 13.785414 1.100154 6.445086 7.128660 10.434417 8.904480 11.119602 4.480279 9.685539 9.687506 8.936347 5.040513 14.491030 14.329419 3.363847 0.000000 13.047398 13.106204 2.043271 3.856904 8.447969 8.187239 6.877601 9.369933 5.705686 9.405802 6.176859 6.986614 7.581121 10.648951 8.290001 10.700824 11.734898 11.773256 4.359261 9.856215 5.503193 3.346278 4.134193 13.895771 1.098805 6.193387 8.154026 10.878828 8.596458 10.910236 4.274461 10.407586 10.446201 9.911898 6.253345 14.672671 14.362215 4.779356 1.812391 0.000000 12.561815 12.928683 2.138841 2.553269 7.772201 7.741210 6.602326 9.014172 5.275521 9.302122 5.390877 7.035566 6.748577 10.152905 8.387689 10.654977 11.333146 11.574361 4.156196 9.133088 4.468620 2.878538 3.122327 13.546164 1.100374 6.461152 7.175637 10.214372 8.886977 11.024739 4.459922 9.838072 9.588231 9.151729 5.045376 14.350093 13.964061 3.377704 1.805279 1.812168 0.000000 0.6612502 0.0965190 0.0855646 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= 264 265 266 266 266 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 86478 LenC2= 13563 LenP2D= 42947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.08D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 263 263 265 265 265 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1125.39843686591 -1125.48659871074 -0.088161844830 -1125.50275808072 -0.016159369980 -1124.78944775830 0.713310322425 -1125.63766377843 -0.848216020136 -1125.68389950968 -0.046235731249 -1125.69663187020 -0.012732360520 -1125.69750965592 -0.000877785721 -1125.69758526646 -0.000075610540 -1125.69761801227 -0.000032745801 -1125.69756502521 0.000052987056 -1125.69756462556 0.000000399647 -1125.69756551909 -0.000000893528 -1125.69756570994 -0.000000190846 -1125.69756581985 -0.000000109914 -1125.69756582997 -0.000000010118 -1125.69756583042 -0.000000000447 -1125.69756583047 -0.000000000057 -1125.69756583043 0.000000000038 -1125.69756583 19 1.121294484946e+03 -6.707720118184e+03 2.408911635685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30953978e+00 2.03018537e+00 -1.87412481e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004447372 0.013429296 -0.005366544 0.010523899 -0.009873830 0.002613523 -0.001776449 -0.003481090 -0.000088913 -0.020298901 0.024176497 -0.004642669 0.006595304 0.004892532 -0.000055250 0.005170862 0.002968428 -0.000869017 -0.005939456 -0.008934932 0.002217746 -0.006804722 0.017474407 -0.003051587 0.003315382 -0.009099768 0.002267032 0.004461934 -0.019196324 0.005632120 -0.001340524 0.015629429 -0.002159397 -0.018866669 0.000134231 -0.003582800 -0.015561765 0.002109750 -0.001875193 -0.010710828 0.005573469 -0.001014238 0.015183243 -0.005636890 0.004257603 -0.011843533 -0.008003410 0.002643049 0.005563677 -0.023999264 0.006649102 -0.005566201 0.023039910 -0.005092646 0.015385491 -0.001220228 0.002975476 0.014394529 0.012228307 0.002068893 0.015043405 0.004331164 0.002841294 0.012185839 0.009966889 0.001526368 0.002325045 -0.016090536 0.001090020 0.009746366 0.001903678 -0.001853398 -0.012748012 -0.019961924 -0.000918698 0.004639407 0.000644406 0.000837525 0.006247934 -0.006715036 0.000775311 0.004387903 -0.004133631 0.000373317 -0.000300044 0.000433776 -0.000523977 -0.000053651 -0.001237385 -0.000768409 -0.005295557 0.003468107 -0.001488876 -0.004452710 -0.001260680 -0.006090081 -0.008127128 0.001828579 0.007009999 -0.004622181 -0.006142293 -0.002394831 -0.002014768 0.004015323 -0.000261395 0.005644909 0.000409252 -0.003555949 0.006084637 0.002059954 0.001837162 0.000098421 -0.007693912 0.000481525 -0.004281650 -0.000138639 -0.000052623 -0.006735271 0.002230525 -0.001154520 -0.004105539 -0.000128136 -0.001236052 0.024176497 0.008093550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1125.71291904076 -1125.71294341559 -0.000024374830 -1125.71294242986 0.000000985730 -1125.71294375100 -0.000001321136 -1125.71294379030 -0.000000039307 -1125.71294380641 -0.000000016107 -1125.71294380848 -0.000000002068 -1125.71294380885 -0.000000000374 -1125.71294380891 -0.000000000060 -1125.71294381 9 1.120454185689e+03 -6.662547732378e+03 2.386961115103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.923708 -18.921518 -18.920111 -18.917304 -14.221952 -10.118053 -10.109463 -10.109148 -10.096496 -10.094522 -10.088071 -10.086241 -10.069203 -10.061741 -10.061463 -10.056417 -10.054041 -10.046737 -10.045097 -10.042855 -10.031696 -10.031314 -10.025802 -10.025422 -10.024161 -1.141264 -1.109843 -1.088426 -1.058910 -1.054199 -0.927445 -0.921363 -0.882790 -0.852750 -0.837806 -0.829015 -0.801916 -0.797723 -0.788139 -0.752563 -0.743527 -0.726099 -0.712430 -0.697094 -0.684070 -0.671909 -0.643799 -0.631705 -0.616327 -0.603010 -0.598559 -0.585554 -0.570478 -0.564427 -0.562690 -0.561602 -0.551483 -0.536006 -0.534433 -0.525082 -0.518925 -0.518472 -0.511273 -0.500357 -0.497754 -0.494297 -0.492069 -0.479756 -0.478354 -0.469046 -0.463858 -0.449208 -0.440777 -0.437771 -0.434722 -0.432788 -0.428862 -0.423304 -0.418586 -0.413040 -0.388624 -0.388420 -0.367852 -0.339101 -0.323223 -0.308555 -0.298589 -0.229944 -0.195771 -0.174010 -0.142783 -0.136784 -0.113160 -0.096518 -0.077988 -0.071213 -0.061884 -0.058631 -0.053140 -0.043857 -0.035055 -0.027139 -0.018554 -0.013270 -0.007434 0.000945 0.008595 0.009594 0.018071 0.024531 0.027149 0.036778 0.038696 0.049347 0.054050 0.062328 0.072363 0.084101 0.087681 0.088274 0.088463 0.091246 0.092486 0.101536 0.105906 0.112422 0.116575 0.124093 0.127753 0.130225 0.132706 0.145766 0.150929 0.153581 0.156427 0.157352 0.163907 0.165659 0.170684 0.176342 0.180854 0.186005 0.189909 0.194311 0.200678 0.203864 0.208419 0.215547 0.220832 0.229467 0.234201 0.235383 0.239410 0.243351 0.244953 0.249633 0.258472 0.262205 0.266116 0.273766 0.280332 0.282377 0.286191 0.292508 0.296519 0.300309 0.307446 0.315085 0.316165 0.317973 0.329513 0.341353 0.345489 0.345761 0.359996 0.364635 0.370368 0.396713 0.409194 0.410780 0.411999 0.427429 0.436316 0.442720 0.457787 0.464280 0.470943 0.479864 0.500075 0.504236 0.511686 0.526171 0.543064 0.545344 0.561939 0.576014 0.579177 0.603338 0.610916 0.624339 0.661215 0.662970 0.670249 0.687878 0.692909 0.707758 0.710854 0.714240 0.715606 0.725562 0.742230 0.747205 0.760412 0.775750 0.781891 0.814622 0.831592 0.841018 0.852112 0.860269 0.874615 0.878515 0.879994 0.889084 0.897904 0.916070 0.928742 0.948053 0.958447 0.962440 0.971964 0.986438 0.993521 0.997230 1.006261 1.013723 1.020989 1.054988 1.073514 1.083893 1.102970 1.116303 1.127685 1.151360 1.166259 1.213702 1.231507 1.252582 1.257837 1.268699 1.302999 1.396027 1.406856 1.613893 1.649359 1.660384 1.666887 22.110674 22.281933 22.341426 22.361278 22.396241 22.412487 22.424053 22.452037 22.453216 22.474108 22.488705 22.537086 22.559593 22.590849 22.609538 22.618214 22.635116 22.654127 22.669111 22.684592 31.357196 41.392090 41.423275 41.435013 41.440140 29.116412 29.116002 29.115899 29.116018 22.046188 15.959334 15.956104 15.955535 15.952749 15.954869 15.952970 15.952986 15.956209 15.952149 15.952543 15.952943 15.954389 15.952944 15.957996 15.953888 15.953092 15.952281 15.953045 15.953140 15.953169 2.313593 2.521134 2.644015 2.817507 1.888313 1.570509 1.536295 1.609902 1.681539 1.647970 1.674097 1.607790 1.795167 1.727057 1.684509 1.724792 1.710828 1.538795 1.734812 1.632934 1.682586 1.572913 1.692171 1.541370 1.551605 1.581866 1.718377 1.374007 1.226263 1.485068 1.411743 1.399970 1.606250 1.360161 1.254719 1.501004 1.450565 1.438035 1.552707 1.267132 1.087523 1.453186 1.197295 1.533832 1.295348 1.469554 1.933786 1.399061 1.972311 1.573208 1.571026 1.887015 2.495105 1.749850 1.486367 2.081807 1.453223 1.386998 1.529688 1.858600 1.565078 1.924303 1.722567 1.676650 1.539140 1.570000 1.694271 1.801912 1.666109 2.187427 1.832224 2.009631 1.824463 2.411331 1.395024 1.664271 1.685500 1.923874 1.760052 1.466316 1.433542 1.289417 1.682944 1.473914 1.580496 1.179094 1.415110 1.600780 1.930705 1.789317 1.685739 1.571555 1.744187 1.865543 1.660671 1.232686 1.694587 1.663425 2.148843 1.538568 1.738349 1.656021 1.365152 1.550473 1.237346 1.184757 1.441069 1.744977 1.562811 1.407697 1.865777 1.371705 1.464894 1.590294 1.626688 1.781192 1.703068 1.759983 1.449984 2.100952 1.590802 1.483475 1.728998 1.829011 1.540946 1.405803 1.815302 1.771986 2.081499 1.953298 1.674871 1.838174 2.066445 1.764186 1.632031 1.948389 2.125016 1.729538 2.467730 1.962749 2.045510 2.229007 1.841098 1.772396 1.569218 2.149911 1.730334 2.012003 2.085956 2.312092 2.425168 1.664633 2.026686 1.789682 2.340953 2.381420 2.054402 1.747393 2.089325 2.219545 2.506156 1.914128 3.031477 1.997952 2.314146 2.282137 3.426774 3.325609 2.171881 2.466906 2.598558 2.235974 2.333098 2.418539 2.367245 2.212041 2.439018 2.252343 2.558012 2.356100 2.483891 2.426411 2.651496 2.584698 2.486857 2.715661 2.718886 2.834679 2.671681 2.523671 2.776210 2.838818 2.844543 2.852240 2.834149 2.712848 2.703785 2.746331 2.781432 2.837647 2.764604 2.884876 2.784521 2.791498 2.873042 2.526165 2.884214 2.720821 2.733380 2.835112 2.836187 2.880862 3.022303 2.873229 3.030598 2.861303 2.979228 3.079792 2.971384 2.975200 2.991447 2.930660 3.036434 2.937914 2.913534 3.001145 2.971609 3.701203 5.038823 5.344184 5.497577 5.373933 57.410650 57.406803 57.408140 57.391538 57.404762 57.395985 57.391371 57.400081 57.400178 57.411673 57.410552 57.412335 57.406380 57.401776 57.400860 57.402075 57.392413 57.396377 57.386606 57.379475 80.069088 105.846228 105.844614 105.840983 105.838722 1.120454185689D+03 PT4714.200S 2017-09-19T02:57:31.000+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 41 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.226815 -0.218359 -0.206138 -0.432587 -0.121942 0.111360 0.269692 0.273097 0.310871 0.440538 0.441333 -0.390140 -0.414873 -0.385275 -0.492287 -0.540168 0.118619 0.184471 -0.473064 -0.636378 -0.578396 0.186531 0.215600 -0.217158 -0.490223 0.236200 0.275561 0.234628 0.264150 0.286057 0.264829 0.290239 0.256121 0.254899 0.244064 0.263996 0.265082 0.389807 0.249821 0.246364 0.249874 1.00000 -10.11805 -10.10946 -10.10915 -10.09650 -10.09452 -10.08807 -10.08624 -10.06920 -10.06174 -10.06146 -10.05642 -10.05404 -10.04674 -10.04510 -10.04286 -10.03170 -10.03131 -10.02580 -10.02542 -10.02416 -1.14126 -1.10984 -1.08843 -1.05891 -1.05420 -0.92745 -0.92136 -0.88279 -0.85275 -0.83781 -0.82902 -0.80192 -0.79772 -0.78814 -0.75256 -0.74353 -0.72610 -0.71243 -0.69709 -0.68407 -0.67191 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0.29251 0.29652 0.30031 0.30745 0.31508 0.31617 0.31797 0.32951 0.34135 0.34549 0.34576 0.36000 0.36464 0.37037 0.39671 0.40919 0.41078 0.41200 0.42743 0.43632 0.44272 0.45779 0.46428 0.47094 0.47986 0.50007 0.50424 0.51169 0.52617 0.54306 0.54534 0.56194 0.57601 0.57918 0.60334 0.61092 0.62434 0.66122 0.66297 0.67025 0.68788 0.69291 0.70776 0.71085 0.71424 0.71561 0.72556 0.74223 0.74721 0.76041 0.77575 0.78189 0.81462 0.83159 0.84102 0.85211 0.86027 0.87462 0.87851 0.87999 0.88908 0.89790 0.91607 0.92874 0.94805 0.95845 0.96244 0.97196 0.98644 0.99352 0.99723 1.00626 1.01372 1.02099 1.05499 1.07351 1.08389 1.10297 1.11630 1.12768 1.15136 1.16626 1.21370 1.23151 1.25258 1.25784 1.26870 1.30300 1.39603 1.40686 1.61389 1.64936 1.66038 1.66689 22.11067 22.28193 22.34143 22.36128 22.39624 22.41249 22.42405 22.45204 22.45322 22.47411 22.48871 22.53709 22.55959 22.59085 22.60954 22.61821 22.63512 22.65413 22.66911 22.68459 31.35720 41.39209 41.42328 41.43501 41.44014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13242 0.85923 0.95597 0.90975 0.95151 1.15278 1.30094 0.16453 0.36493 0.45199 1.13242 0.85922 0.95704 0.90866 1.00562 1.11034 1.28888 0.22310 0.31132 0.43806 1.13230 0.85940 0.94497 0.89375 1.01807 1.15354 1.26339 0.17901 0.34442 0.45136 1.13228 0.85946 0.94623 0.90277 1.06968 1.09273 1.30067 0.32113 0.28908 0.51211 1.15924 0.83098 0.83133 0.72421 1.00204 0.98722 1.07088 0.08517 0.08496 0.36947 1.17433 0.81378 0.75135 0.42821 0.93931 0.79905 0.83431 -0.06666 0.01515 0.21768 1.17430 0.81376 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-0.244045 -0.234665 -0.240210 -0.426136 -0.145479 0.093489 0.275177 0.270364 0.312433 0.444085 0.450608 -0.403330 -0.401947 -0.416091 -0.490807 -0.542761 0.144693 0.189334 -0.483471 -0.648793 -0.560535 0.217062 0.186458 -0.201798 -0.481460 0.242709 0.275839 0.270082 0.264581 0.285183 0.269028 0.296656 0.264547 0.260666 0.239944 0.263906 0.264292 0.387239 0.251341 0.251732 0.250075 1.00000 -1.37799160e+00 1.93722693e+00 -2.42928445e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5025 4.9239 -0.6175 6.0740 -33.7107 -105.5834 -143.3598 -4.7912 6.0946 -0.9749 60.5073 -11.3654 -49.1418 -4.7912 6.0946 -0.9749 -119.7761 42.6028 38.6536 -65.1862 41.9763 -65.1867 -2.5603 5.7683 22.6169 7.6513 -7598.6056 -1654.8840 -303.7867 133.5474 -97.8376 -265.6729 13.2609 -232.6645 45.6982 -2111.1946 -2091.0869 -384.9384 13.3636 6.5362 -42.9022 0 -1125.7129438 9.954E-9 3.862E-5 44.9856858,-8.4499245,-36.5357613,-3.5621488,4.531159,-0.7247778 C01 [X(C20H16N1O4)] 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AuxInfo=1/0/N:20,25,15,12,21,16,19,14,13,24,10,11,7,9,8,23,22,18,17,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:41OOOONC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9;s7;s5s11;s8;s10s12;s10;s1s14;s2s16s17;s9;s5;s11;s3s19;s4s21s22;s1s2;s3;s12;s13;s14;s15;s16;s19;s20;s20;s20;s21;s24;s24;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000181847 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H16NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2182999999998 1 1 AuxInfo=1/0/N:20,25,15,12,21,16,19,14,13,24,10,11,7,9,8,23,22,18,17,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:41OOOONC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9;s7;s5s11;s8;s10s12;s10;s1s14;s2s16s17;s9;s5;s11;s3s19;s4s21s22;s1s2;s3;s12;s13;s14;s15;s16;s19;s20;s20;s20;s21;s24;s24;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9200.inp" -scrdir="/scratch/" chk=000181847-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 000181847 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000166 0.000043 0.017098 0.005747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.983405e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2029.4194629762 282 664 282 87 87 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2182999999998 AuxInfo=1/0/N:20,25,15,12,21,16,19,14,13,24,10,11,7,9,8,23,22,18,17,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:41OOOONC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9;s7;s5s11;s8;s10s12;s10;s1s14;s2s16s17;s9;s5;s11;s3s19;s4s21s22;s1s2;s3;s12;s13;s14;s15;s16;s19;s20;s20;s20;s21;s24;s24;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399488 0.000000 11.051886 11.207512 0.000000 11.406724 12.140757 2.912814 0.000000 5.452021 6.564013 6.417873 6.164107 0.000000 5.046441 5.681120 6.151334 6.547613 1.426395 0.000000 6.263121 6.524498 4.866042 5.724736 2.444744 1.440146 0.000000 3.768170 4.226161 7.364354 7.967808 2.524324 1.455173 2.515262 0.000000 7.514396 7.948496 3.662696 4.269295 2.843329 2.517138 1.456503 3.842895 0.000000 4.178155 3.761732 7.492655 8.593172 3.806793 2.487784 2.875415 1.455557 4.329858 0.000000 7.705439 8.540017 4.207514 3.755698 2.437273 2.875663 2.489695 4.320696 1.444527 5.180479 0.000000 6.464729 6.188373 5.119049 6.606553 3.744577 2.468877 1.434210 2.874157 2.515052 2.456201 3.812679 0.000000 6.762925 7.891268 5.611365 4.926288 1.364330 2.432767 2.804165 3.764004 2.448843 4.919893 1.407420 4.234090 0.000000 2.493123 3.636187 8.630888 8.952391 3.052997 2.562535 3.846274 1.442784 5.043136 2.486123 5.237400 4.302088 4.377596 0.000000 5.603639 4.968105 6.472195 7.965463 4.250429 2.838768 2.456006 2.498184 3.785540 1.434672 4.945479 1.383706 5.074078 3.794728 0.000000 3.623440 2.505434 8.835900 10.020822 5.029740 3.821419 4.309122 2.522911 5.761422 1.436492 6.592697 3.746022 6.236483 2.888835 2.471628 0.000000 1.402106 2.319615 9.745719 10.262627 4.422546 3.793816 4.931586 2.428970 6.240481 2.790505 6.569016 5.070737 5.756006 1.384813 4.220002 2.444410 0.000000 2.319845 1.399715 9.850554 10.751406 5.245946 4.295687 5.130094 2.843515 6.552965 2.415132 7.156827 4.862621 6.555616 2.466687 3.718586 1.382602 1.424775 0.000000 8.747875 8.957420 2.333633 3.718362 4.255530 3.833673 2.534597 5.037931 1.414076 5.243598 2.447310 2.986203 3.724359 6.318456 4.368611 6.630834 7.434566 7.581647 0.000000 4.945145 6.433134 7.840010 7.325300 1.499323 2.571514 3.825809 3.053987 4.312940 4.442662 3.746367 4.986295 2.417953 2.946267 5.214666 5.395272 4.202815 5.268818 5.717170 0.000000 9.058991 9.958899 3.754583 2.454631 3.738291 4.305013 3.807762 5.745945 2.494697 6.582586 1.430794 5.008068 2.472753 6.616650 6.241446 8.001403 7.963215 8.578539 2.826636 4.876834 0.000000 9.950811 10.304989 1.370205 2.429605 5.112778 4.989670 3.828691 6.293372 2.475218 6.618871 2.843363 4.397457 4.248936 7.493075 5.779697 8.018042 8.680407 8.922641 1.411306 6.514800 2.459035 0.000000 10.084701 10.759812 2.525759 1.393353 4.893653 5.177170 4.332489 6.591054 2.877785 7.201704 2.457187 5.254539 3.744399 7.616572 6.600114 8.630811 8.910460 9.368129 2.471577 6.146203 1.393163 1.454565 0.000000 1.494495 1.492013 11.941883 12.561680 6.709658 6.098430 7.164423 4.694464 8.513981 4.666403 8.881797 7.093889 8.044044 3.671921 6.016062 3.671911 2.315940 2.313594 9.651487 6.304708 10.270854 10.931091 11.209489 0.000000 12.434682 12.669495 1.488064 2.759929 7.631634 7.512863 6.287370 8.775519 4.999726 8.964523 5.282546 6.605016 6.673849 9.999325 7.959800 10.315032 11.153180 11.308739 3.759217 9.004374 4.486549 2.538311 3.099443 13.368123 0.000000 7.517207 7.090054 4.463383 6.367193 4.619761 3.459983 2.189217 3.965221 2.737985 3.438136 4.168789 1.091711 4.877388 5.389522 2.139877 4.605427 6.123830 5.814061 2.651124 5.935473 5.147453 4.002512 5.100130 8.078781 5.943014 0.000000 7.213695 8.579434 6.272363 5.081949 2.089622 3.395323 3.893519 4.606661 3.449381 5.862433 2.179448 5.319990 1.093060 4.980871 6.121515 7.116529 6.355672 7.296302 4.615554 2.516672 2.724057 4.905792 4.108687 8.577335 7.175458 5.954988 0.000000 2.750782 4.445939 8.852528 8.824583 2.851227 2.872137 4.263287 2.230272 5.240525 3.492564 5.139209 4.994066 4.086201 1.087625 4.703354 3.971062 2.129740 3.432795 6.590214 2.416515 6.427580 7.631882 7.552187 4.158305 10.145417 6.068521 4.485645 0.000000 6.165430 5.104085 6.921749 8.707793 5.339979 3.932435 3.447455 3.482902 4.665456 2.182063 5.919665 2.151881 6.138820 4.661985 1.094813 2.669234 4.841084 4.042425 5.016883 6.270012 7.155591 6.411552 7.378035 6.334363 8.397850 2.464203 7.193453 5.639604 0.000000 4.484062 2.832251 9.143003 10.595776 5.974538 4.687612 4.928930 3.510737 6.356128 2.200886 7.335577 4.078385 7.119285 3.980903 2.699966 1.092549 3.444729 2.166515 7.051958 6.423020 8.713972 8.460060 9.216236 4.225504 10.628060 4.745326 8.047613 5.061930 2.432073 0.000000 8.940663 8.859949 2.455442 4.552818 4.952717 4.249196 2.822415 5.240388 2.197855 5.140422 3.459008 2.712302 4.637224 6.605422 4.034721 6.438221 7.582923 7.526529 1.091511 6.413136 3.916219 2.124320 3.434902 9.699218 3.939895 2.014587 5.595025 7.031375 4.471847 6.696763 0.000000 4.329247 5.680992 8.376502 8.134231 2.138510 2.693498 4.014262 2.738368 4.779208 3.993731 4.480337 4.938127 3.281224 2.513751 4.910819 4.771138 3.582318 4.574236 6.163177 1.097607 5.708858 7.104552 6.899375 5.592373 9.619449 5.940666 3.522534 2.236465 5.893161 5.783935 6.723068 0.000000 4.635237 6.432031 8.443400 7.789033 2.160278 3.165514 4.476322 3.436955 4.951005 4.884609 4.303483 5.633373 2.954445 2.941018 5.791784 5.705685 4.126909 5.372536 6.353653 1.101811 5.351187 7.105851 6.660062 6.089506 9.571712 6.610882 2.888206 2.068205 6.847254 6.780115 7.067654 1.800757 0.000000 5.911310 7.417989 7.947765 7.129823 2.119346 3.369598 4.421729 4.044193 4.641472 5.369722 3.840796 5.650899 2.499573 4.019190 6.015447 6.361504 5.231407 6.273413 5.982103 1.100632 4.749787 6.606712 6.063648 7.265361 9.007870 6.511047 2.214683 3.475708 7.061697 7.357453 6.771601 1.782659 1.792552 0.000000 9.395560 10.516016 4.672550 2.716424 4.069459 4.920671 4.675560 6.335248 3.482801 7.323266 2.187236 5.964799 2.707647 7.028702 7.131341 8.713525 8.406274 9.161521 3.923855 4.947362 1.097315 3.458968 2.160204 10.691796 5.184509 6.188987 2.501232 6.679843 8.092729 9.498498 5.013514 5.883470 5.313033 4.644967 0.000000 2.125269 2.124065 12.700127 13.264136 7.274775 6.752510 7.864922 5.375096 9.216814 5.366132 9.538107 7.810697 8.627108 4.334959 6.714931 4.353595 3.039628 3.041456 10.386243 6.701828 10.930520 11.666303 11.911118 1.101252 14.130977 8.801525 9.096988 4.757906 7.007617 4.843593 10.450935 5.885184 6.527547 7.571368 11.312737 0.000000 2.125379 2.123614 12.439847 13.072228 7.363652 6.745367 7.770427 5.363732 9.090036 5.319598 9.459645 7.682388 8.655558 4.326094 6.617866 4.311448 3.036812 3.030799 10.192480 7.019241 10.820385 11.453881 11.738130 1.101416 13.849613 8.638040 9.185681 4.721426 6.896874 4.779774 10.222960 6.415874 6.681605 8.015237 11.235750 1.843988 0.000000 11.565641 12.478701 3.896296 0.989940 6.258545 6.841538 6.197197 8.277618 4.769172 9.040609 3.971988 7.217161 4.938843 9.145601 8.542015 10.467143 10.493178 11.097495 4.458604 7.277828 2.550371 3.286493 1.992384 12.792977 3.692980 7.092140 4.879429 8.903797 9.353433 11.115774 5.379725 8.158990 7.674482 6.978858 2.385791 13.468704 13.303187 0.000000 12.805233 13.118886 2.138823 2.535378 7.776522 7.795244 6.635590 9.121991 5.294218 9.386750 5.401931 7.055172 6.738385 10.331381 8.423778 10.768661 11.529924 11.738184 4.169975 9.063418 4.470288 2.884042 3.120786 13.785414 1.100154 6.445086 7.128660 10.434417 8.904479 11.119602 4.480279 9.685539 9.687505 8.936346 5.040513 14.491030 14.329418 3.363846 0.000000 13.047398 13.106204 2.043270 3.856904 8.447969 8.187239 6.877601 9.369933 5.705686 9.405802 6.176858 6.986614 7.581121 10.648951 8.290001 10.700824 11.734898 11.773256 4.359261 9.856215 5.503193 3.346278 4.134193 13.895771 1.098805 6.193388 8.154025 10.878828 8.596458 10.910236 4.274461 10.407585 10.446201 9.911897 6.253345 14.672671 14.362215 4.779356 1.812391 0.000000 12.561815 12.928682 2.138840 2.553269 7.772201 7.741209 6.602326 9.014172 5.275521 9.302121 5.390876 7.035566 6.748577 10.152905 8.387689 10.654977 11.333145 11.574361 4.156195 9.133088 4.468620 2.878537 3.122326 13.546164 1.100374 6.461151 7.175636 10.214372 8.886976 11.024739 4.459922 9.838072 9.588231 9.151729 5.045376 14.350093 13.964061 3.377704 1.805278 1.812168 0.000000 C20H16NO4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2182999999998 AuxInfo=1/0/N:20,25,15,12,21,16,19,14,13,24,10,11,7,9,8,23,22,18,17,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:41OOOONC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9;s7;s5s11;s8;s10s12;s10;s1s14;s2s16s17;s9;s5;s11;s3s19;s4s21s22;s1s2;s3;s12;s13;s14;s15;s16;s19;s20;s20;s20;s21;s24;s24;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6612501 0.0965190 0.0855646 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 86478 LenC2= 13563 LenP2D= 42947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.08D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 264 264 264 265 265 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1125.42826009272 -1125.50847221860 -0.080212125879 -1125.50713150667 0.001340711929 -1124.91632559953 0.590805907140 -1124.91625971052 0.000065889008 -1124.32046624858 0.595793461938 -1125.45122457695 -1.130758328369 -1124.48102229202 0.970202284938 -1125.63185764492 -1.150835352908 -1125.70767096105 -0.075813316122 -1125.71220294939 -0.004531988340 -1125.71288425332 -0.000681303931 -1125.71297392963 -0.000089676313 -1125.71298704670 -0.000013117069 -1125.71298744734 -0.000000400637 -1125.71298795942 -0.000000512088 -1125.71298801123 -0.000000051802 -1125.71298801428 -0.000000003055 -1125.71298801459 -0.000000000307 -1125.71298801460 -0.000000000013 -1125.71298801461 -0.000000000007 -1125.71298801 21 1.120453819578e+03 -6.662546710028e+03 2.386960439459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489472. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 2.70D+03 3.52D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 5.49D+02 3.01D+00. 123 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 2.57D+00 1.55D-01. 123 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 1.35D-03 3.05D-03. 100 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 3.21D-07 4.22D-05. 22 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 3.41D-11 4.11D-07. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 6.84D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 616 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 567.513 -5.795 244.834 1.799 7.038 105.794 1225.105 -59.070 596.155 9.524 27.549 172.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4808.800S 2017-09-19T03:17:51.000+02:00 -18.92371 -18.92152 -18.92012 -18.91731 -14.22196 -10.11806 -10.10947 -10.10916 -10.09650 -10.09453 -10.08807 -10.08625 -10.06920 -10.06175 -10.06147 -10.05642 -10.05405 -10.04674 -10.04510 -10.04286 -10.03169 -10.03132 -10.02581 -10.02542 -10.02417 -1.14127 -1.10985 -1.08843 -1.05891 -1.05420 -0.92745 -0.92137 -0.88279 -0.85275 -0.83781 -0.82902 -0.80192 -0.79772 -0.78814 -0.75257 -0.74353 -0.72610 -0.71243 -0.69710 -0.68407 -0.67191 -0.64380 -0.63171 -0.61633 -0.60301 -0.59856 -0.58556 -0.57048 -0.56443 -0.56269 -0.56161 -0.55148 -0.53601 -0.53444 -0.52509 -0.51893 -0.51847 -0.51128 -0.50036 -0.49776 -0.49430 -0.49207 -0.47976 -0.47836 -0.46905 -0.46386 -0.44921 -0.44078 -0.43778 -0.43473 -0.43279 -0.42887 -0.42331 -0.41859 -0.41304 -0.38863 -0.38842 -0.36785 -0.33910 -0.32323 -0.30856 -0.29859 -0.22995 -0.19578 -0.17402 -0.14279 -0.13679 -0.11317 -0.09652 -0.07799 -0.07122 -0.06189 -0.05864 -0.05316 -0.04386 -0.03506 -0.02715 -0.01857 -0.01327 -0.00744 0.00094 0.00858 0.00959 0.01806 0.02452 0.02714 0.03675 0.03868 0.04933 0.05404 0.06231 0.07232 0.08408 0.08767 0.08827 0.08845 0.09123 0.09246 0.10153 0.10588 0.11241 0.11655 0.12407 0.12773 0.13019 0.13261 0.14574 0.15091 0.15357 0.15639 0.15734 0.16384 0.16564 0.17067 0.17634 0.18084 0.18600 0.18988 0.19429 0.20067 0.20379 0.20841 0.21553 0.22081 0.22946 0.23416 0.23536 0.23938 0.24333 0.24494 0.24961 0.25843 0.26218 0.26607 0.27376 0.28033 0.28236 0.28615 0.29250 0.29651 0.30030 0.30741 0.31505 0.31615 0.31796 0.32949 0.34133 0.34549 0.34575 0.35998 0.36463 0.37040 0.39670 0.40919 0.41079 0.41200 0.42742 0.43633 0.44271 0.45778 0.46430 0.47094 0.47986 0.50009 0.50422 0.51169 0.52617 0.54306 0.54535 0.56195 0.57601 0.57916 0.60335 0.61089 0.62435 0.66121 0.66298 0.67025 0.68789 0.69287 0.70775 0.71084 0.71424 0.71560 0.72557 0.74222 0.74720 0.76040 0.77576 0.78192 0.81463 0.83158 0.84101 0.85210 0.86024 0.87463 0.87849 0.87992 0.88906 0.89784 0.91605 0.92874 0.94802 0.95845 0.96243 0.97196 0.98642 0.99350 0.99722 1.00626 1.01371 1.02097 1.05495 1.07352 1.08389 1.10295 1.11630 1.12768 1.15131 1.16626 1.21371 1.23146 1.25257 1.25785 1.26869 1.30300 1.39604 1.40685 1.61389 1.64935 1.66037 1.66688 22.11067 22.28193 22.34142 22.36127 22.39623 22.41249 22.42405 22.45203 22.45321 22.47410 22.48870 22.53708 22.55958 22.59084 22.60953 22.61821 22.63511 22.65412 22.66911 22.68458 31.35719 41.39209 41.42327 41.43501 41.44013 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.243999 -0.234610 -0.240206 -0.426118 -0.145442 0.093443 0.275163 0.270277 0.312431 0.444153 0.450563 -0.403321 -0.401942 -0.416136 -0.490836 -0.542808 0.144758 0.189342 -0.483427 -0.648731 -0.560542 0.217101 0.186405 -0.201909 -0.481487 0.242728 0.275809 0.270095 0.264575 0.285189 0.269035 0.296660 0.264532 0.260642 0.239958 0.263932 0.264314 0.387239 0.251344 0.251743 0.250084 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C C C C C C C C C C C C C C -0.243999 -0.234610 -0.240206 -0.038879 -0.145442 0.093443 0.275163 0.270277 0.312431 0.444153 0.450563 -0.160593 -0.126133 -0.146041 -0.226262 -0.257618 0.144758 0.189342 -0.214393 0.173102 -0.320585 0.217101 0.186405 0.326338 0.271684 1.00000 1.34147696e+00 1.97183349e+00 -1.05545500e-01 5.67512862e+02 -5.79495666e+00 2.44834455e+02 1.79863332e+00 7.03811633e+00 1.05793614e+02 -2.9871 -0.0010 -0.0008 -0.0007 2.6091 7.7369 28.8071 38.9534 62.2409 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8055 38.9452 62.2366 75.1350 77.5218 105.0727 117.7756 145.3991 168.6153 186.3090 198.1083 212.5534 242.2279 261.8550 270.5412 289.1391 313.5950 326.6418 337.6851 348.0692 356.2852 384.3817 402.2961 418.2248 424.6537 434.8056 445.7075 482.8205 500.5686 524.3760 549.2690 579.2629 587.8598 628.0208 658.6721 662.6521 678.3902 682.7828 698.6574 710.2838 731.1615 736.4617 753.5442 776.6228 795.0706 801.3241 825.1640 827.7560 833.9852 862.6389 883.9474 890.9015 896.3472 904.1297 951.3327 964.6396 972.3915 978.9676 1016.6585 1060.5926 1069.8803 1094.5330 1106.4291 1108.6479 1114.4562 1121.3537 1137.7315 1148.5578 1191.8380 1205.9060 1211.0382 1237.2020 1250.0980 1258.4784 1285.8295 1289.8627 1318.1004 1335.3455 1359.7098 1370.0226 1383.8488 1403.7162 1414.5717 1429.0850 1439.6345 1451.6781 1454.6709 1461.2956 1462.1520 1469.9831 1482.3338 1486.9159 1494.8512 1504.8348 1529.5408 1537.9793 1569.1414 1604.6901 1623.4117 1627.5147 1634.9478 3019.8973 3023.4839 3044.0364 3117.5986 3126.2907 3133.4603 3141.8990 3150.9180 3151.0054 3157.5619 3168.9723 3180.8941 3181.9950 3192.7996 3228.2285 3576.2735 4.6798 4.2165 3.8345 3.0150 3.8688 5.8827 5.1749 4.4297 2.3255 3.3438 1.8761 4.7235 4.1646 2.6053 1.5249 4.8040 5.2042 5.1286 4.6346 5.7709 3.9401 1.2576 3.2022 4.4014 4.4144 7.0435 3.6040 3.5393 5.6884 5.8904 4.3970 5.6814 4.7418 6.8259 6.0036 5.2998 7.6555 7.3595 7.9508 4.5784 4.6982 2.9268 6.4173 3.7023 5.9482 5.6436 1.5066 1.5896 8.4848 1.5348 1.5983 1.5762 3.9164 1.6297 5.8341 4.8794 4.1041 1.4997 3.6583 1.4510 4.1198 2.0275 1.2378 1.7207 1.3753 1.0372 2.4266 1.3197 1.9122 1.7180 1.4292 1.9156 1.6083 2.6828 5.8075 1.5341 3.3041 2.5832 1.5318 2.8057 2.7132 2.9323 6.3517 1.9576 1.2314 3.2426 1.2851 1.3161 1.2854 1.8716 1.2614 1.2454 1.2296 3.6226 5.6001 4.2068 5.7751 7.5519 7.6697 6.3757 7.7784 1.0351 1.0281 1.0539 1.1030 1.0921 1.1197 1.1063 1.0904 1.1019 1.1067 1.0937 1.0943 1.0953 1.0907 1.0906 1.0664 0.0023 0.0038 0.0088 0.0100 0.0137 0.0383 0.0423 0.0552 0.0390 0.0684 0.0434 0.1257 0.1440 0.1053 0.0658 0.2366 0.3015 0.3224 0.3114 0.4119 0.2947 0.1095 0.3053 0.4536 0.4690 0.7846 0.4218 0.4861 0.8398 0.9543 0.7816 1.1232 0.9655 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