Gaussian 09 GINC-KIMIK2020 CBGUSER 000292807 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:7,8,21,9,10,12,13,16,17,19,20,5,6,11,15,18,14,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41OO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s3;s9s11;s10s11;s2s3s4;s4;s15;s15;s1;s16s18;s17s18;s1;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s3;s4;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22281.inp" -scrdir="/scratch/" chk=000292807.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292807 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 18 19 20 21 21 21 18 21 14 11 14 33 14 15 34 6 7 8 22 9 10 23 24 25 26 27 28 12 29 13 30 12 13 31 32 16 17 19 35 20 36 19 20 37 38 39 40 41 1.3805 1.4473 1.2177 1.4342 1.42 1.0197 1.4168 1.436 1.0188 1.5161 1.5343 1.5343 1.1214 1.4024 1.4034 1.0955 1.0949 1.096 1.096 1.0949 1.0955 1.395 1.0898 1.3939 1.0905 1.41 1.4047 1.0863 1.0955 1.4152 1.4029 1.3876 1.0885 1.3971 1.0973 1.411 1.3986 1.0885 1.0862 1.0937 1.0937 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 11 11 14 14 14 15 6 6 6 7 7 8 5 5 9 5 5 5 23 23 24 5 5 5 26 26 27 6 6 12 6 6 13 3 3 12 9 9 11 10 10 11 2 2 3 4 4 16 15 15 19 15 15 20 1 1 19 16 16 18 17 17 18 1 1 1 39 39 40 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 14 33 33 15 34 34 7 8 22 8 22 22 9 10 10 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 13 30 30 12 13 13 11 31 31 11 32 32 3 4 4 16 17 17 19 35 35 20 36 36 19 20 20 18 37 37 18 38 38 39 40 41 40 41 41 117.5999 124.8201 115.452 119.7279 124.5767 120.0218 115.4014 110.5775 110.5778 108.829 111.3092 107.7141 107.714 119.9308 121.1661 118.9031 111.9121 111.2033 111.1358 107.3707 107.2115 107.7908 111.1357 111.2032 111.9121 107.7909 107.2114 107.3707 120.9312 119.9926 119.0761 121.1432 119.7325 119.1243 116.8087 122.9856 120.2057 119.4385 119.5293 121.0322 119.3782 120.0301 120.5917 123.6035 123.5866 112.8099 116.7232 122.9581 120.3187 119.9635 120.6639 119.3726 120.01 120.5496 119.4404 112.5786 125.9015 121.5199 119.0552 121.5362 119.4086 119.1327 119.2893 121.5781 110.3834 110.381 101.7449 111.9491 110.9712 110.971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 18 18 18 14 14 33 33 11 11 33 33 15 15 34 34 14 14 34 34 7 7 8 8 22 22 6 6 6 8 8 8 22 22 22 6 6 6 7 7 7 22 22 22 5 5 10 10 5 5 9 9 6 6 29 29 6 6 30 30 3 3 13 13 3 3 12 12 4 4 17 17 4 4 16 16 15 15 35 35 15 15 36 36 1 1 20 20 1 1 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 19 20 39 40 41 12 13 12 13 2 4 2 4 2 3 2 3 16 17 16 17 9 10 9 10 9 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 29 12 29 13 30 13 30 11 31 11 31 11 32 11 32 9 31 9 31 10 32 10 32 19 35 19 35 20 36 20 36 18 37 18 37 18 38 18 38 16 37 16 37 17 38 17 38 -179.9825 0.0205 62.1303 -62.1627 179.9844 -179.9965 0.005 -0.0069 179.9945 -0.0032 -179.9978 -179.9924 0.013 -0.0155 179.9791 -179.9786 0.016 -179.9239 0.0836 0.0407 -179.9519 -118.1248 61.8751 118.1253 -61.8748 0.0002 -179.9999 -64.7586 175.1611 55.0725 58.5691 -61.5113 178.4001 176.4374 56.3571 -63.7315 -55.0731 -175.1618 64.7579 -178.4006 61.5108 -58.5696 63.731 -56.3576 -176.4379 179.9997 -0.0004 -0.0002 179.9997 -179.9997 0.0004 0.0002 -179.9998 0.0001 -179.9997 -179.9998 0.0004 0.0 180.0 179.9999 -0.0001 -179.9985 0.0012 0.0001 179.9998 179.9984 -0.0016 -0.0001 179.9999 -179.9906 0.0097 0.0022 -179.9975 179.9918 -0.0109 -0.0005 179.9968 -0.0019 179.9994 179.9978 -0.0009 -0.0014 179.9978 -179.9988 0.0005 -179.9973 0.0015 0.0 179.9987 179.9985 -0.0007 0.0017 -179.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 246 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= 13861 NPrTT= 70626 LenC2= 10622 LenP2D= 33383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.93D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00312 0.00553 0.01067 0.01215 0.01239 0.01336 0.01347 0.01427 0.01428 0.01449 0.01470 0.01745 0.01771 0.01950 0.01963 0.02004 0.02013 0.02050 0.02053 0.02066 0.02080 0.02092 0.02092 0.02098 0.02103 0.02115 0.02117 0.02121 0.02151 0.03801 0.04859 0.05466 0.05470 0.05525 0.05531 0.05685 0.09958 0.10591 0.13966 0.15898 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16022 0.16155 0.16488 0.16857 0.18293 0.21686 0.21964 0.22068 0.22205 0.22935 0.23012 0.23982 0.24006 0.24702 0.24982 0.25000 0.25000 0.25425 0.28343 0.29030 0.29505 0.31005 0.31435 0.33532 0.33888 0.33947 0.34114 0.34127 0.34145 0.34183 0.34251 0.34253 0.34384 0.34387 0.34735 0.34810 0.34915 0.34992 0.35188 0.35317 0.35423 0.37169 0.39774 0.40335 0.41012 0.41197 0.41274 0.41616 0.42871 0.43850 0.44127 0.44379 0.44524 0.44734 0.44952 0.45423 0.45703 0.46662 0.48730 0.50017 0.50896 0.77766 RFO step: Lambda=-9.90554956D-07. 1 2 3 0.00119208 0.00000160 0.00000000 0.00000154 0.00000001 0.00000001 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 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 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 2.65836 2.76645 2.39261 2.69106 2.65898 1.93170 2.65471 2.69458 1.93129 2.89304 2.93395 2.93395 2.09608 2.67751 2.68123 2.09003 2.09042 2.08789 2.08789 2.09042 2.09003 2.66343 2.07307 2.66341 2.07294 2.68383 2.68513 2.07649 2.06176 2.69024 2.67757 2.65202 2.07545 2.67015 2.06168 2.67796 2.67447 2.06731 2.06767 2.09339 2.09339 2.07866 2.04507 2.23197 1.99555 2.05567 2.22783 2.05799 1.99736 1.94820 1.94820 1.87629 1.93171 1.87788 1.87788 2.11266 2.12237 2.04816 1.93591 1.93152 1.94068 1.88120 1.88073 1.89173 1.94068 1.93152 1.93591 1.89173 1.88073 1.88120 2.11788 2.08491 2.08040 2.13535 2.08593 2.06191 2.04672 2.15948 2.07699 2.10320 2.08750 2.09249 2.08479 2.11595 2.08244 2.16457 2.16255 1.95607 2.04510 2.16146 2.07663 2.11047 2.09414 2.07857 2.09582 2.08177 2.10559 2.01423 2.18315 2.08580 2.09365 2.11527 2.07427 2.10400 2.06630 2.11289 1.94359 1.94359 1.83625 1.91030 1.91441 1.91441 -3.14151 0.00009 1.06869 -1.06887 3.14151 3.14156 -0.00004 -0.00005 3.14154 -0.00006 3.14155 3.14155 -0.00003 -0.00010 3.14148 -3.14159 0.00000 -3.14131 0.00032 0.00018 -3.14138 -2.05553 1.08606 2.05551 -1.08608 -0.00001 3.14158 -1.09735 3.09872 0.99522 1.08401 -1.00311 -3.10661 3.13127 1.04416 -1.05935 -0.99522 -3.09872 1.09735 3.10661 1.00311 -1.08401 1.05935 -1.04416 -3.13127 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14158 -3.14155 0.00006 0.00001 -3.14157 3.14156 -0.00007 0.00000 3.14156 -0.00001 3.14159 3.14157 -0.00001 -0.00002 3.14158 -3.14157 0.00002 -3.14158 0.00000 0.00000 3.14158 -3.14159 0.00000 0.00002 -3.14158 -0.00019 -0.00016 0.00036 0.00013 -0.00008 0.00001 0.00002 0.00020 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00009 0.00000 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00010 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00012 0.00015 -0.00002 -0.00002 0.00000 -0.00004 -0.00004 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00023 0.00000 -0.00005 0.00005 0.00018 -0.00004 -0.00015 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00004 0.00001 0.00003 -0.00001 0.00006 -0.00005 -0.00007 0.00010 -0.00003 -0.00008 0.00007 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00007 0.00007 0.00008 -0.00019 0.00011 -0.00006 0.00002 0.00004 -0.00003 0.00008 -0.00005 0.00002 0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 0.00015 0.00002 -0.00012 0.00002 -0.00011 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00005 -0.00003 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00003 -0.00003 -0.00008 -0.00001 -0.00005 0.00002 -0.00003 0.00000 -0.00008 0.00005 0.00001 -0.00003 -0.00009 0.00001 -0.00006 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 0.00017 0.00006 -0.00002 -0.00004 0.00003 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 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0.00016 -0.00010 -0.00001 -0.00060 0.00061 0.00034 -0.00079 0.00045 -0.00027 0.00004 0.00023 -0.00020 0.00051 -0.00031 0.00020 0.00020 -0.00021 0.00002 -0.00011 -0.00011 -0.00004 -0.00004 0.00019 -0.00012 0.00003 0.00001 0.00001 0.00002 0.00002 0.00004 -0.00004 0.00003 -0.00005 -0.00001 0.00007 -0.00007 0.00001 -0.00012 -0.00013 -0.00006 -0.00007 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00277 -0.00294 -0.00289 -0.00273 -0.00290 -0.00285 -0.00305 -0.00322 -0.00317 0.00289 0.00295 0.00278 0.00285 0.00291 0.00274 0.00317 0.00323 0.00306 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00027 -0.00047 0.00075 0.00030 -0.00044 0.00006 -0.00017 0.00045 0.00006 -0.00001 0.00002 0.00002 0.00006 -0.00005 0.00018 -0.00008 -0.00015 -0.00004 -0.00004 -0.00015 -0.00008 0.00018 -0.00004 -0.00017 -0.00003 -0.00008 0.00010 -0.00010 0.00006 -0.00013 0.00037 0.00039 -0.00008 -0.00020 0.00002 -0.00019 -0.00011 -0.00009 0.00006 -0.00005 -0.00005 -0.00002 -0.00070 -0.00002 -0.00032 0.00033 0.00077 -0.00004 -0.00073 0.00002 0.00002 0.00031 0.00001 -0.00019 -0.00019 -0.00003 -0.00006 0.00009 0.00003 0.00009 -0.00011 0.00009 -0.00009 -0.00001 -0.00011 0.00009 0.00003 -0.00001 -0.00009 0.00009 -0.00001 -0.00003 0.00004 -0.00005 -0.00019 0.00023 0.00001 -0.00023 0.00022 -0.00018 0.00008 0.00010 -0.00008 0.00061 -0.00053 -0.00042 0.00019 0.00022 -0.00016 0.00008 0.00008 -0.00008 0.00016 -0.00009 0.00001 -0.00072 0.00071 0.00029 -0.00075 0.00046 -0.00026 -0.00001 0.00027 -0.00022 0.00050 -0.00028 0.00020 0.00020 -0.00014 -0.00002 -0.00013 -0.00012 -0.00004 -0.00004 0.00017 -0.00009 0.00004 0.00001 0.00001 0.00003 0.00002 0.00004 -0.00004 0.00003 -0.00005 -0.00001 0.00008 -0.00007 0.00001 -0.00013 -0.00014 -0.00006 -0.00008 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00295 -0.00315 -0.00312 -0.00289 -0.00309 -0.00306 -0.00323 -0.00343 -0.00340 0.00312 0.00315 0.00295 0.00307 0.00310 0.00290 0.00340 0.00343 0.00323 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 2.65809 2.76598 2.39336 2.69136 2.65854 1.93176 2.65453 2.69503 1.93134 2.89303 2.93397 2.93397 2.09614 2.67746 2.68140 2.08995 2.09027 2.08785 2.08785 2.09027 2.08995 2.66361 2.07303 2.66325 2.07291 2.68375 2.68523 2.07640 2.06182 2.69011 2.67794 2.65240 2.07537 2.66995 2.06170 2.67777 2.67437 2.06722 2.06773 2.09335 2.09335 2.07864 2.04437 2.23195 1.99523 2.05600 2.22860 2.05795 1.99663 1.94823 1.94823 1.87660 1.93171 1.87769 1.87769 2.11263 2.12231 2.04825 1.93594 1.93161 1.94057 1.88129 1.88064 1.89171 1.94057 1.93161 1.93594 1.89171 1.88064 1.88129 2.11787 2.08488 2.08044 2.13531 2.08574 2.06214 2.04673 2.15925 2.07721 2.10302 2.08758 2.09259 2.08471 2.11656 2.08192 2.16415 2.16274 1.95629 2.04495 2.16153 2.07670 2.11040 2.09430 2.07849 2.09583 2.08105 2.10630 2.01452 2.18240 2.08627 2.09339 2.11525 2.07454 2.10378 2.06680 2.11260 1.94379 1.94379 1.83611 1.91029 1.91429 1.91429 -3.14155 0.00005 1.06886 -1.06896 3.14154 3.14157 -0.00003 -0.00002 3.14157 -0.00001 3.14151 3.14158 -0.00008 -0.00010 3.14156 3.14153 0.00000 -3.14144 0.00017 0.00012 -3.14145 -2.05550 1.08609 2.05549 -1.08610 -0.00001 3.14158 -1.10030 3.09557 0.99210 1.08111 -1.00620 -3.10968 3.12804 1.04073 -1.06274 -0.99210 -3.09557 1.10030 3.10968 1.00620 -1.08111 1.06275 -1.04073 -3.12804 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14158 -3.14159 -0.00001 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14158 -3.14157 0.00003 0.00001 -3.14158 3.14158 -0.00004 0.00000 3.14158 -0.00001 3.14159 3.14158 0.00000 -0.00001 3.14158 -3.14158 0.00001 -3.14158 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000364 0.000053 0.005590 0.001192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.139543e-06 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 18 19 20 21 21 21 18 21 14 11 14 33 14 15 34 6 7 8 22 9 10 23 24 25 26 27 28 12 29 13 30 12 13 31 32 16 17 19 35 20 36 19 20 37 38 39 40 41 1.4067 1.4639 1.2661 1.4241 1.4071 1.0222 1.4048 1.4259 1.022 1.5309 1.5526 1.5526 1.1092 1.4169 1.4188 1.106 1.1062 1.1049 1.1049 1.1062 1.106 1.4094 1.097 1.4094 1.097 1.4202 1.4209 1.0988 1.091 1.4236 1.4169 1.4034 1.0983 1.413 1.091 1.4171 1.4153 1.094 1.0942 1.1078 1.1078 1.1 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 11 11 14 14 14 15 6 6 6 7 7 8 5 5 9 5 5 5 23 23 24 5 5 5 26 26 27 6 6 12 6 6 13 3 3 12 9 9 11 10 10 11 2 2 3 4 4 16 15 15 19 15 15 20 1 1 19 16 16 18 17 17 18 1 1 1 39 39 40 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 14 33 33 15 34 34 7 8 22 8 22 22 9 10 10 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 13 30 30 12 13 13 11 31 31 11 32 32 3 4 4 16 17 17 19 35 35 20 36 36 19 20 20 18 37 37 18 38 38 39 40 41 40 41 41 117.1739 127.8824 114.3363 117.7813 127.6452 117.9142 114.4406 111.6238 111.6238 107.5034 110.6786 107.5945 107.5947 121.0466 121.6026 117.3508 110.9195 110.6679 111.1929 107.7846 107.7579 108.3879 111.193 110.6681 110.9193 108.3879 107.7579 107.7846 121.3457 119.4563 119.198 122.3467 119.5148 118.1385 117.2684 123.7291 119.0026 120.5043 119.6049 119.8909 119.4499 121.235 119.3151 124.0206 123.905 112.0744 117.1759 123.8423 118.9819 120.9211 119.9854 119.0936 120.0817 119.2767 120.6416 115.4071 125.0851 119.5078 119.9574 121.1959 118.8468 120.5502 118.3903 121.0595 111.3597 111.3596 105.2094 109.4523 109.6879 109.6876 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 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 21 21 18 18 18 14 14 33 33 11 11 33 33 15 15 34 34 14 14 34 34 7 7 8 8 22 22 6 6 6 8 8 8 22 22 22 6 6 6 7 7 7 22 22 22 5 5 10 10 5 5 9 9 6 6 29 29 6 6 30 30 3 3 13 13 3 3 12 12 4 4 17 17 4 4 16 16 15 15 35 35 15 15 36 36 1 1 20 20 1 1 19 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 19 20 39 40 41 12 13 12 13 2 4 2 4 2 3 2 3 16 17 16 17 9 10 9 10 9 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 29 12 29 13 30 13 30 11 31 11 31 11 32 11 32 9 31 9 31 10 32 10 32 19 35 19 35 20 36 20 36 18 37 18 37 18 38 18 38 16 37 16 37 17 38 17 -179.9955 0.0054 61.2315 -61.2415 179.9952 179.9982 -0.002 -0.0027 179.9972 -0.0032 179.9974 179.9977 -0.0017 -0.0056 179.9938 180.0004 -0.0002 -179.9838 0.0182 0.0103 -179.9877 -117.7729 62.2269 117.7723 -62.2279 -0.0005 179.9993 -62.8735 177.5435 57.0217 62.109 -57.4739 -177.9958 179.4087 59.8258 -60.696 -57.0218 -177.5437 62.8734 177.9957 57.4737 -62.1092 60.6961 -59.8259 -179.4088 179.9997 -0.0002 -0.0001 180.0 -179.9998 -0.0001 0.0 179.9997 0.0002 -179.9998 -179.9998 0.0002 0.0 179.9996 -179.9997 -0.0002 179.9996 -0.0004 -0.0003 179.9997 -179.9997 0.0008 0.0001 -179.9994 -179.9974 0.0032 0.0007 -179.9987 179.9981 -0.0041 0.0001 179.9979 -0.0007 179.9999 179.9987 -0.0008 -0.0009 179.9991 -179.9987 0.0013 -179.9993 0.0002 -0.0002 179.9993 180.0 0.0 0.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.456764 6.644887 6.103759 2.487426 4.998148 0.000000 8.856687 2.195001 2.755692 4.184736 4.759242 3.466992 5.195663 5.195676 3.915747 2.184397 2.174260 3.435152 1.091037 2.785386 5.112377 6.469865 5.082398 7.527991 7.549062 6.404620 9.213472 5.593956 4.727482 6.245281 5.332192 5.332215 6.245290 4.727491 5.012683 2.492737 4.346456 0.000000 8.085362 3.245801 1.022212 2.443998 6.270363 4.767665 7.085772 7.085752 3.924695 4.511271 2.067023 2.517835 3.377079 2.089394 3.864619 4.615832 4.863138 6.693021 6.006557 6.202972 8.998376 6.516327 7.160221 8.136979 6.856286 6.856254 8.136963 7.160196 4.600605 5.479494 2.276706 3.754912 0.000000 6.102383 3.243975 2.445130 1.021994 8.244141 6.716812 8.970959 8.970925 6.008085 6.196924 3.863615 4.612475 4.865134 2.088593 2.069682 2.521452 3.376213 4.745515 3.922735 4.521415 7.142502 8.579477 8.899593 10.052509 8.733735 8.733678 10.052479 8.899552 6.714966 7.015370 4.352399 4.805579 2.114419 0.000000 4.548679 4.901921 4.711113 2.642866 10.523558 8.994890 11.220171 11.220275 8.277044 8.417011 6.134614 6.874207 7.048589 4.045892 2.189916 1.098280 3.445281 3.432407 2.162082 3.913271 5.851041 10.856795 11.105051 12.308903 10.952878 10.953064 12.308999 11.105155 8.940512 9.171341 6.514051 6.827528 4.358255 2.281997 0.000000 4.677727 2.185165 4.181945 2.754385 8.955714 7.548954 9.370632 9.370581 7.543242 6.405280 5.110794 6.464900 5.081274 2.780592 2.170211 3.434749 1.090992 3.447051 3.922488 2.181318 4.966746 9.688313 8.858269 10.440636 9.339983 9.339899 10.440589 8.858209 8.554994 6.690432 6.820813 4.249292 4.802416 3.753380 4.345889 0.000000 2.567566 6.422462 6.910444 4.612019 12.703229 11.175072 13.316538 13.316654 10.598630 10.420187 8.315700 9.217919 9.013724 5.937721 3.457079 2.180987 3.925373 2.168161 1.093974 3.431608 4.027637 13.136990 13.070445 14.417636 13.077120 13.077324 14.417744 13.070562 11.334860 11.034420 8.955277 8.569310 6.734688 4.620390 2.504166 5.016363 0.000000 2.796557 4.674349 6.546198 4.662926 11.423276 10.032895 11.785688 11.785684 10.020953 8.859880 7.576785 8.901854 7.560110 5.144243 3.431895 3.909011 2.159613 2.190448 3.447018 1.094166 2.591881 12.174099 11.209952 12.844971 11.744709 11.744704 12.844966 11.209943 11.018312 9.063342 9.166183 6.683885 7.015940 5.485131 5.007286 2.489389 4.345384 0.000000 2.133454 6.908562 8.623090 6.555468 13.650609 12.250380 14.091307 13.926431 12.181349 11.098105 9.734966 11.013374 9.791703 7.255590 5.190743 5.118772 4.224609 2.772588 4.091389 2.876609 1.107775 14.383131 13.518916 15.145078 14.083474 13.799223 14.991233 13.340193 13.149799 11.302937 11.184446 8.933724 8.971132 7.213179 6.119674 4.755520 4.523408 2.383807 0.000000 2.133454 6.908530 8.623163 6.555600 13.650586 12.250375 13.926376 14.091277 12.181384 11.098076 9.735004 11.013431 9.791691 7.255643 5.190855 5.118879 4.224704 2.772659 4.091480 2.876676 1.107776 14.383128 13.340119 14.991173 13.799170 14.083471 15.145039 13.518861 13.149846 11.302875 11.184536 8.933686 8.971249 7.213363 6.119779 4.755597 4.523486 2.383821 1.808778 0.000000 2.048904 8.212641 9.754491 7.548473 15.007395 13.572187 15.399894 15.399933 13.409318 12.467231 10.954640 12.179614 11.125425 8.422027 6.125406 5.717393 5.373523 3.329492 4.435796 3.965775 1.099980 15.697404 14.857388 16.473273 15.295163 15.295233 16.473309 14.857425 14.341245 12.728430 12.252503 10.311763 9.990022 8.074405 6.597582 6.063812 4.499852 3.685544 1.805037 1.805034 0.000000 1.2261085 0.0819674 0.0781941 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= 229 229 229 229 229 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 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= 13861 NPrTT= 70626 LenC2= 10513 LenP2D= 33015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.20D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -918.122082039471 -918.088897476976 0.033184562494 -918.411570326858 -0.322672849881 -918.420179324214 -0.008608997357 -918.533750951448 -0.113571627234 -918.563242077614 -0.029491126166 -918.564174125023 -0.000932047409 -918.564477557588 -0.000303432565 -918.564486654405 -0.000009096817 -918.564614447491 -0.000127793086 -918.564613367605 0.000001079886 -918.564615019954 -0.000001652349 -918.564615032739 -0.000000012785 -918.564615053909 -0.000000021170 -918.564615055000 -0.000000001090 -918.564615055088 -0.000000000088 -918.564615055106 -0.000000000018 -918.564615055107 -0.000000000001 -918.564615055 18 9.147815961207e+02 -5.137582621415e+03 1.805492923691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.97310990e-03 -8.17604713e-01 1.12404202e-03 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011720430 -0.001631422 -0.000004212 -0.001814081 0.064496546 -0.000021569 0.001494523 0.009393352 0.000003496 -0.001789601 0.009443337 -0.000009068 -0.005019465 -0.005963330 0.000003014 -0.012773082 -0.001349769 0.000000655 -0.003200707 0.000285661 -0.004393571 -0.003200424 0.000287215 0.004392476 -0.002466344 -0.005008681 0.000002296 -0.003239301 0.002528972 -0.000000588 0.018782654 -0.013311983 0.000005747 0.002035752 0.000746242 -0.000000342 0.008463392 0.015014230 -0.000006521 0.001589968 -0.073192026 0.000017614 -0.017196159 -0.011653688 0.000011479 -0.003917952 -0.001629434 0.000003199 -0.011326216 0.012187881 0.000021089 0.006570296 -0.010310295 -0.000014952 -0.000744419 -0.000190249 0.000000989 0.004108877 0.002394697 -0.000001731 0.010861691 -0.008662852 -0.000019263 0.005452221 0.005114008 -0.000002699 0.004060523 0.005485146 0.001056354 -0.007470581 0.001873136 0.000222039 0.001304770 -0.003427021 -0.004852354 0.001303929 -0.003421874 0.004855334 -0.007471002 0.001873050 -0.000224121 0.004059953 0.005484146 -0.001060329 -0.004134393 -0.002275788 0.000000765 -0.000228179 0.003746152 -0.000002172 0.003290673 -0.007141537 0.000003405 -0.002125993 -0.004697779 0.000001892 0.001387625 -0.000929469 -0.000000780 -0.001666608 -0.001615326 -0.000000358 -0.002161134 -0.005740610 -0.000002501 0.003319874 -0.005513786 -0.000007628 0.003303304 -0.000815647 -0.000002614 0.000968231 0.004944619 0.000003214 -0.002107928 0.007494318 0.005340804 -0.002111107 0.007506935 -0.005323836 0.002085989 0.008182923 0.000005348 0.073192026 0.010258826 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.576018009724 -918.576041915007 -0.000023905283 -918.576034098880 0.000007816127 -918.576043420196 -0.000009321316 -918.576043690670 -0.000000270474 -918.576043699692 -0.000000009022 -918.576043702326 -0.000000002634 -918.576043702427 -0.000000000101 -918.576043702470 -0.000000000043 -918.576043702 9 9.139501570505e+02 -5.100602363698e+03 1.787392784973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788136 -18.736736 -14.044807 -14.044503 -10.037765 -9.958711 -9.952378 -9.951342 -9.947960 -9.911818 -9.906542 -9.904898 -9.904649 -9.904452 -9.902566 -9.902011 -9.899025 -9.897237 -9.893623 -9.879338 -9.879327 -0.967833 -0.962953 -0.875860 -0.856004 -0.775486 -0.766433 -0.720356 -0.687826 -0.680492 -0.672259 -0.658747 -0.630627 -0.608871 -0.590331 -0.568360 -0.563063 -0.541262 -0.525029 -0.508044 -0.504115 -0.490606 -0.477014 -0.458379 -0.424287 -0.420051 -0.409224 -0.404704 -0.402473 -0.400863 -0.388910 -0.378320 -0.374239 -0.371770 -0.366342 -0.361839 -0.361440 -0.351207 -0.346744 -0.346030 -0.333843 -0.324967 -0.315898 -0.305253 -0.299367 -0.291809 -0.284138 -0.278452 -0.276966 -0.260930 -0.241175 -0.226719 -0.221691 -0.215917 -0.191013 -0.170959 -0.042175 -0.037708 -0.033640 -0.013479 0.017654 0.022550 0.047004 0.077245 0.086124 0.093279 0.094666 0.102617 0.104952 0.111305 0.113595 0.116395 0.128620 0.138489 0.142918 0.143938 0.152819 0.157148 0.161716 0.165455 0.170835 0.173075 0.178154 0.180826 0.190675 0.192250 0.197893 0.198013 0.202166 0.214827 0.222700 0.223751 0.231331 0.233425 0.244371 0.254020 0.260707 0.267729 0.273999 0.281092 0.283231 0.288477 0.288898 0.294782 0.296553 0.298374 0.303017 0.307974 0.319421 0.323066 0.327877 0.334379 0.335985 0.339088 0.353356 0.360749 0.363294 0.370816 0.374318 0.378158 0.380332 0.391112 0.393152 0.404261 0.404897 0.415913 0.416082 0.423517 0.425262 0.428008 0.433410 0.438781 0.440393 0.449912 0.452192 0.468364 0.478652 0.483869 0.487637 0.491535 0.507662 0.507905 0.531200 0.533268 0.551631 0.562811 0.585816 0.595448 0.613814 0.622201 0.625441 0.633552 0.642262 0.652368 0.659232 0.682416 0.688546 0.717370 0.750404 0.767955 0.783063 0.784501 0.784940 0.786702 0.803948 0.830880 0.857776 0.876998 0.895044 0.917259 0.922099 0.930009 0.946658 0.951902 0.955135 0.964115 0.974450 0.977057 1.021884 1.026473 1.045994 1.046957 1.062425 1.063028 1.077062 1.087795 1.090813 1.101229 1.112433 1.116773 1.132227 1.141498 1.170811 1.179223 1.202854 1.217562 1.218355 1.235183 1.273554 1.312809 1.345754 1.359431 1.387397 1.424498 1.471503 1.496339 1.526720 1.735750 1.802984 22.278180 22.332139 22.408818 22.515421 22.537977 22.547554 22.576632 22.582269 22.595666 22.627977 22.628019 22.652643 22.689906 22.714349 22.736999 22.780360 22.796505 31.470700 31.527194 41.555380 41.564985 29.116599 29.117380 22.045028 22.045019 15.959785 15.957084 15.957131 15.957127 15.958372 15.954943 15.954618 15.954715 15.958973 15.954629 15.955246 15.955007 15.954291 15.954286 15.953988 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13233 0.85936 0.94507 0.90194 1.04938 1.06297 1.31628 0.27386 0.24393 0.48275 1.13249 0.85922 0.96955 0.86191 1.30681 1.01224 1.07208 0.44497 0.21966 0.41189 1.15909 0.83119 0.81728 0.75062 0.96204 0.97041 1.19725 0.15960 0.15522 0.49993 1.15909 0.83119 0.81697 0.75108 0.96122 0.97081 1.19808 0.15695 0.15914 0.49962 1.17432 0.81409 0.72201 0.61117 0.86290 0.90109 0.85302 0.10781 0.15426 0.03976 1.17441 0.81398 0.75497 0.39938 0.90372 0.91054 0.76515 -0.17412 -0.33119 0.20464 1.17428 0.81433 0.72659 0.68984 0.91448 0.90168 0.88073 0.21321 0.20943 0.16718 1.17428 0.81433 0.72659 0.68984 0.91448 0.90166 0.88075 0.21321 0.20941 0.16721 1.17440 0.81404 0.75134 0.55356 0.92026 0.92602 0.76492 0.16059 0.13755 0.25520 1.17437 0.81397 0.74924 0.57040 0.91980 0.93668 0.75815 0.04780 0.17924 0.25375 1.17439 0.81410 0.76477 0.31597 0.80904 0.94940 0.81082 -0.09783 -0.20893 0.19879 1.17433 0.81409 0.74458 0.55170 0.91718 0.91142 0.80115 0.12420 0.14397 0.27481 1.17434 0.81403 0.74872 0.56869 0.94572 0.91572 0.76710 0.07109 0.11077 0.24066 1.17445 0.81438 0.78954 0.13075 0.84473 0.85986 0.79391 0.13943 0.03293 0.15176 1.17436 0.81413 0.76261 0.30719 0.80976 0.94131 0.82700 -0.10150 -0.21465 0.20243 1.17434 0.81412 0.74622 0.54845 0.91397 0.91697 0.79641 0.10382 0.15062 0.27180 1.17434 0.81404 0.74910 0.57097 0.94129 0.91794 0.76630 0.06913 0.09862 0.23433 1.17445 0.81406 0.77429 0.31371 0.76772 0.94618 0.81946 -0.01097 -0.11985 0.20512 1.17435 0.81412 0.75013 0.53753 0.93039 0.91255 0.78393 0.08577 0.09938 0.24427 1.17432 0.81410 0.74562 0.54121 0.90897 0.93063 0.79552 0.00400 0.13939 0.28882 1.17435 0.81432 0.74808 0.68659 0.94999 0.72084 0.96405 0.21977 0.07070 0.18904 0.51822 0.27587 0.51136 0.27641 0.51110 0.27872 0.51094 0.26271 0.51094 0.26271 0.51110 0.27872 0.51136 0.27641 0.51672 0.25164 0.51669 0.25582 0.51625 0.27307 0.50628 0.19102 0.50066 0.21400 0.50058 0.21352 0.51598 0.26900 0.50542 0.18978 0.51177 0.23870 0.51542 0.24478 0.51174 0.26745 0.51174 0.26745 0.51321 0.24377 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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.267876 -0.290820 -0.502625 -0.504147 -0.240435 0.578512 -0.691732 -0.691732 -0.457876 -0.403389 0.469485 -0.457436 -0.356849 0.268247 0.477358 -0.436715 -0.336049 0.315825 -0.332413 -0.342586 -0.537740 0.205916 0.212233 0.210181 0.226351 0.226350 0.210181 0.212233 0.231642 0.227487 0.210684 0.302707 0.285340 0.285903 0.215020 0.304797 0.249528 0.239804 0.220807 0.220807 0.243022 0.00000 -5.53791697e-02 -9.22557224e-01 3.71751511e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1408 -2.3449 0.0009 2.3491 -110.2618 -105.4873 -132.4224 10.7625 0.0007 -0.0033 5.7954 10.5698 -16.3652 10.7625 0.0007 -0.0033 26.9235 -43.0614 -0.0648 53.3082 88.7462 -0.0180 12.6316 -4.4597 -0.0124 0.0021 -15358.5301 -1003.4050 -320.8068 748.5672 0.0704 43.2862 0.0171 0.0672 0.0510 -2549.7808 -2944.1969 -259.1227 -0.0110 0.0184 13.5293 0 -918.5760437 6.88E-9 8.169E-5 4.3087395,7.8584022,-12.1671417,8.0016751,0.0005196,-0.002438 C01 [X(C17H20N2O2)] -0.0553792 -0.9225572 0.0003718 @ -0.000039925 0.000096273 0.000001334 -0.000074543 0.000362357 0.000001096 0.000250972 0.000040372 0.000001290 -0.000234465 0.000028784 -0.000002014 0.000043840 -0.000014798 -0.000000147 -0.000026145 -0.000065646 -0.000000138 -0.000029060 0.000013033 0.000033240 -0.000029081 0.000013063 -0.000033122 -0.000107232 0.000024960 -0.000000045 0.000094814 0.000075585 -0.000000021 -0.000178165 0.000020140 -0.000000102 0.000140882 -0.000086450 0.000000209 -0.000058127 0.000076283 -0.000000140 -0.000029230 -0.000424176 -0.000001379 0.000173616 -0.000075861 0.000001993 -0.000213507 -0.000060391 0.000000182 0.000145780 0.000151921 -0.000001704 0.000029271 -0.000057727 -0.000000907 0.000231137 0.000030442 -0.000000160 0.000010949 0.000037856 0.000000400 -0.000172741 -0.000127652 -0.000000851 -0.000054168 0.000028051 0.000000061 -0.000006376 0.000007623 -0.000002196 0.000024824 -0.000013620 -0.000015831 0.000012563 0.000002425 -0.000006521 0.000012576 0.000002352 0.000006557 0.000024814 -0.000013691 0.000015850 -0.000006374 0.000007678 0.000002295 -0.000001206 0.000005025 -0.000000046 -0.000025574 -0.000011475 0.000000094 -0.000014926 0.000019611 0.000000030 0.000048402 -0.000028785 0.000000028 -0.000050466 -0.000015407 -0.000000439 0.000054510 -0.000014751 -0.000000315 0.000021188 0.000010709 0.000000499 -0.000046159 -0.000054373 0.000000650 -0.000019650 0.000003040 -0.000000034 0.000070703 0.000016238 0.000000029 0.000015828 0.000004913 0.000003461 0.000015427 0.000004908 -0.000003176 -0.000004979 -0.000018838 -0.000000011 264.1940999999998 AuxInfo=1/0/N:7,8,21,9,10,12,13,16,17,19,20,5,6,11,15,18,14,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41OO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s3;s9s11;s10s11;s2s3s4;s4;s15;s15;s1;s16s18;s17s18;s1;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s3;s4;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000292807 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:7,8,21,9,10,12,13,16,17,19,20,5,6,11,15,18,14,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41OO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s3;s9s11;s10s11;s2s3s4;s4;s15;s15;s1;s16s18;s17s18;s1;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s3;s4;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6871.inp" -scrdir="/scratch/" chk=000292807-Freq.chk nprocshared=4 mem=3GB #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 000292807 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000423 0.000082 0.004491 0.001134 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.075939e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1480.6833744830 250 584 250 76 76 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 0 264.1940999999998 AuxInfo=1/0/N:7,8,21,9,10,12,13,16,17,19,20,5,6,11,15,18,14,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41OO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s3;s9s11;s10s11;s2s3s4;s4;s15;s15;s1;s16s18;s17s18;s1;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s3;s4;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.680168 0.000000 7.947165 2.361434 0.000000 5.667754 2.358148 2.332177 0.000000 13.428161 6.795250 5.820377 8.091546 0.000000 11.948849 5.368865 4.289693 6.564234 1.530928 0.000000 13.901233 7.279986 6.562518 8.743658 1.552579 2.550699 0.000000 13.901309 7.280037 6.562518 8.743647 1.552579 2.550697 2.554100 0.000000 11.657608 5.384196 3.731563 6.061913 2.566841 1.416874 3.635925 3.635920 0.000000 10.945911 4.272375 3.775274 5.844616 2.575534 1.418844 3.165602 3.165609 2.422372 0.000000 9.224029 2.990807 1.424050 3.711799 4.398354 2.867425 5.175987 5.175989 2.456754 2.444321 0.000000 10.373478 4.389786 2.428615 4.729573 3.868877 2.464076 4.818935 4.818934 1.409425 2.802499 1.420221 0.000000 9.561354 2.912839 2.508786 4.451912 3.882626 2.477794 4.477774 4.477780 2.824718 1.409417 1.420910 2.448034 0.000000 6.682141 1.266113 1.407072 1.404811 6.819292 5.308233 7.438976 7.438989 4.990173 4.482653 2.543331 3.777183 3.077859 0.000000 4.246176 2.983001 3.712766 1.425911 9.359350 7.845534 9.944790 9.944815 7.439663 6.997655 5.038416 6.132831 5.588247 2.540399 0.000000 3.686384 4.385605 4.733362 2.431903 10.522399 8.994098 11.152897 11.152973 8.436021 8.257262 6.135252 7.066628 6.854783 3.777272 1.423615 0.000000 3.776650 2.903967 4.450473 2.508228 9.675009 8.215710 10.150144 10.150135 8.043861 7.173423 5.587244 6.850524 5.797377 3.073695 1.416911 2.447255 0.000000 1.406745 5.337860 6.540432 4.266593 12.048511 10.561191 12.546896 12.546956 10.251982 9.586373 7.821333 8.966927 8.193193 5.281203 2.842571 2.442109 2.456103 0.000000 2.387000 5.380979 6.062606 3.732366 11.798241 10.277302 12.383156 12.383244 9.786320 9.456895 7.439856 8.432200 8.047531 4.989113 2.459558 1.403387 2.831518 1.417114 0.000000 2.504129 4.263315 5.848845 3.783603 11.055951 9.609967 11.495016 11.495032 9.456839 8.532857 7.000200 8.257899 7.173644 4.483048 2.451770 2.815026 1.412984 1.415271 2.446811 0.000000 1.463944 7.122114 8.718110 6.554592 13.915217 12.486014 14.306193 14.306226 12.348463 11.371467 9.892034 11.137250 10.034257 7.368552 5.142634 4.890948 4.304983 2.450120 3.724124 2.892405 0.000000 14.040525 7.505578 6.229073 8.552842 1.109196 2.143714 2.163777 2.163781 2.599954 3.455123 4.848454 4.008005 4.621505 7.367549 9.885180 10.962070 10.331325 12.644778 12.284663 11.732341 14.614731 0.000000 13.458368 6.856872 6.504092 8.550542 2.204533 2.839074 1.105996 2.828772 4.115061 2.926675 5.164437 5.111503 4.210912 7.195977 9.654244 10.930627 9.710815 12.137078 12.093642 11.009892 13.762163 3.095267 0.000000 14.992781 8.358261 7.639218 9.837992 2.201490 3.510837 1.106204 2.787631 4.532025 4.195188 6.240880 5.801378 5.544888 8.531556 11.043115 12.251586 11.236435 13.641232 13.484371 12.576097 15.378057 2.505937 1.787259 0.000000 13.754615 7.267568 6.409779 8.565424 2.207145 2.796728 1.104865 3.523241 3.575803 3.460851 5.095078 4.661202 4.579375 7.328423 9.782052 10.933943 10.059994 12.399329 12.176622 11.405038 14.213187 2.518845 1.785875 1.793181 0.000000 13.754749 7.267657 6.409780 8.565406 2.207144 2.796727 3.523240 1.104864 3.575794 3.460863 5.095082 4.661200 4.579387 7.328448 9.782097 10.934079 10.059980 12.399434 12.176776 11.405067 14.213244 2.518849 3.849658 3.801154 4.382169 0.000000 14.992851 8.358305 7.639218 9.837982 2.201490 3.510837 2.787630 1.106204 4.532023 4.195192 6.240882 5.801378 5.544893 8.531567 11.043137 12.251656 11.236426 13.641286 13.484451 12.576111 15.378086 2.505943 3.161915 2.563406 3.801155 1.793181 0.000000 13.458444 6.856922 6.504085 8.550523 2.204529 2.839067 2.828770 1.105996 4.115051 2.926677 5.164432 5.111496 4.210913 7.195985 9.654264 10.930702 9.710800 12.137136 12.093730 11.009904 13.762193 3.095268 2.654053 3.161917 3.849655 1.785874 1.787260 0.000000 12.541045 6.418834 4.595603 6.892444 2.768931 2.177087 3.868397 3.868386 1.097020 3.422128 3.444247 2.167594 3.921674 5.925996 8.299567 9.202364 8.998091 11.134512 10.579312 10.408845 13.293734 2.336145 4.585719 4.582447 3.740210 3.740191 4.582440 4.585705 0.000000 11.334315 4.687654 4.658929 6.547545 2.783502 2.179435 3.039290 3.039307 3.422129 1.096950 3.428233 3.899327 2.155925 5.148446 7.579758 8.907104 7.565958 10.016390 10.028278 8.864278 11.628451 3.838095 2.458598 3.966904 3.541415 3.541440 3.966914 2.458613 4.337726 0.000000 10.360657 4.903838 2.638910 4.705087 4.739728 3.452777 5.711676 5.711674 2.173499 3.901291 2.186297 1.098833 3.446454 4.043964 6.130509 6.871949 7.042316 8.965897 8.269604 8.417510 11.247573 4.678943 6.103767 6.644887 5.456767 5.456764 6.644887 6.103759 2.487426 4.998148 0.000000 8.856686 2.195001 2.755692 4.184736 4.759243 3.466993 5.195663 5.195676 3.915747 2.184398 2.174261 3.435153 1.091038 2.785386 5.112376 6.469865 5.082397 7.527991 7.549062 6.404620 9.213471 5.593957 4.727483 6.245281 5.332193 5.332215 6.245291 4.727491 5.012683 2.492738 4.346457 0.000000 8.085362 3.245801 1.022211 2.443998 6.270363 4.767665 7.085772 7.085753 3.924694 4.511271 2.067022 2.517836 3.377079 2.089394 3.864619 4.615831 4.863138 6.693021 6.006558 6.202972 8.998376 6.516327 7.160221 8.136978 6.856286 6.856254 8.136962 7.160195 4.600605 5.479494 2.276707 3.754912 0.000000 6.102383 3.243975 2.445130 1.021994 8.244142 6.716812 8.970959 8.970926 6.008086 6.196924 3.863615 4.612476 4.865134 2.088593 2.069682 2.521451 3.376213 4.745514 3.922735 4.521414 7.142502 8.579478 8.899594 10.052509 8.733735 8.733678 10.052480 8.899553 6.714966 7.015370 4.352400 4.805579 2.114419 0.000000 4.548678 4.901922 4.711114 2.642867 10.523559 8.994891 11.220171 11.220276 8.277044 8.417012 6.134614 6.874208 7.048590 4.045892 2.189917 1.098280 3.445282 3.432408 2.162082 3.913271 5.851041 10.856795 11.105052 12.308903 10.952879 10.953065 12.308999 11.105156 8.940513 9.171342 6.514052 6.827529 4.358255 2.281997 0.000000 4.677727 2.185165 4.181945 2.754385 8.955715 7.548954 9.370631 9.370582 7.543242 6.405280 5.110794 6.464900 5.081275 2.780591 2.170211 3.434748 1.090992 3.447051 3.922488 2.181318 4.966746 9.688313 8.858270 10.440635 9.339984 9.339900 10.440589 8.858209 8.554994 6.690433 6.820813 4.249291 4.802416 3.753380 4.345890 0.000000 2.567566 6.422462 6.910443 4.612018 12.703229 11.175071 13.316538 13.316654 10.598630 10.420187 8.315699 9.217919 9.013723 5.937721 3.457079 2.180987 3.925373 2.168161 1.093974 3.431607 4.027637 13.136989 13.070445 14.417635 13.077120 13.077324 14.417743 13.070561 11.334859 11.034420 8.955277 8.569310 6.734687 4.620389 2.504165 5.016362 0.000000 2.796557 4.674348 6.546198 4.662926 11.423276 10.032895 11.785688 11.785684 10.020952 8.859880 7.576785 8.901855 7.560110 5.144243 3.431895 3.909011 2.159613 2.190448 3.447019 1.094166 2.591881 12.174099 11.209953 12.844970 11.744709 11.744704 12.844965 11.209943 11.018312 9.063342 9.166183 6.683885 7.015940 5.485130 5.007286 2.489389 4.345384 0.000000 2.133455 6.908562 8.623091 6.555468 13.650610 12.250381 14.091307 13.926432 12.181350 11.098105 9.734966 11.013375 9.791703 7.255590 5.190744 5.118773 4.224609 2.772588 4.091389 2.876609 1.107775 14.383132 13.518917 15.145078 14.083475 13.799223 14.991234 13.340194 13.149799 11.302938 11.184447 8.933724 8.971132 7.213179 6.119674 4.755521 4.523409 2.383808 0.000000 2.133454 6.908531 8.623163 6.555600 13.650587 12.250376 13.926376 14.091278 12.181384 11.098076 9.735004 11.013432 9.791691 7.255643 5.190855 5.118879 4.224704 2.772659 4.091479 2.876676 1.107776 14.383128 13.340120 14.991173 13.799171 14.083471 15.145039 13.518862 13.149847 11.302875 11.184536 8.933686 8.971250 7.213363 6.119779 4.755597 4.523486 2.383822 1.808778 0.000000 2.048905 8.212641 9.754491 7.548473 15.007395 13.572187 15.399894 15.399933 13.409318 12.467231 10.954639 12.179615 11.125425 8.422027 6.125406 5.717393 5.373523 3.329492 4.435795 3.965775 1.099980 15.697404 14.857388 16.473273 15.295163 15.295233 16.473308 14.857425 14.341245 12.728430 12.252503 10.311762 9.990021 8.074405 6.597581 6.063812 4.499852 3.685543 1.805037 1.805033 0.000000 C17H20N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:7,8,21,9,10,12,13,16,17,19,20,5,6,11,15,18,14,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41OO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s3;s9s11;s10s11;s2s3s4;s4;s15;s15;s1;s16s18;s17s18;s1;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s3;s4;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2261085 0.0819674 0.0781941 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= 13861 NPrTT= 70626 LenC2= 10513 LenP2D= 33015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.20D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -918.146147110797 -918.046180501612 0.099966609185 -918.406306611637 -0.360126110024 -918.423242306830 -0.016935695194 -918.562869224430 -0.139626917599 -918.574476514808 -0.011607290378 -918.575768406154 -0.001291891346 -918.575980699035 -0.000212292881 -918.575990988119 -0.000010289084 -918.576042181794 -0.000051193675 -918.576045622038 -0.000003440244 -918.576043840749 0.000001781288 -918.576046922507 -0.000003081757 -918.576046979718 -0.000000057211 -918.576046980588 -0.000000000869 -918.576046980690 -0.000000000102 -918.576046980740 -0.000000000050 -918.576046981 17 9.139501446151e+02 -5.100602337036e+03 1.787392770957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209548 IEndB= 209548 NGot= 402653184 MDV= 402523027 LenX= 402523027 LenY= 402460086 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 7.43D+02 1.95D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.08D+02 3.56D+00. 123 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 8.29D-01 8.21D-02. 123 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 5.36D-04 2.02D-03. 79 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 6.61D-08 2.41D-05. 12 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 8.03D-12 2.29D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 2.69D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 585 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.493 -4.100 199.640 0.005 -0.009 106.231 585.030 -5.227 431.035 0.012 -0.028 157.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3426.400S 2018-04-24T16:40:57.000+02:00 -18.78814 -18.73674 -14.04481 -14.04450 -10.03777 -9.95871 -9.95238 -9.95134 -9.94796 -9.91182 -9.90654 -9.90490 -9.90465 -9.90445 -9.90257 -9.90201 -9.89903 -9.89724 -9.89362 -9.87934 -9.87933 -0.96783 -0.96295 -0.87586 -0.85600 -0.77549 -0.76643 -0.72036 -0.68783 -0.68049 -0.67226 -0.65875 -0.63063 -0.60887 -0.59033 -0.56836 -0.56306 -0.54126 -0.52503 -0.50804 -0.50411 -0.49061 -0.47701 -0.45838 -0.42429 -0.42005 -0.40922 -0.40470 -0.40247 -0.40086 -0.38891 -0.37832 -0.37424 -0.37177 -0.36634 -0.36184 -0.36144 -0.35121 -0.34674 -0.34603 -0.33384 -0.32497 -0.31590 -0.30525 -0.29937 -0.29181 -0.28414 -0.27845 -0.27697 -0.26093 -0.24118 -0.22672 -0.22169 -0.21592 -0.19101 -0.17096 -0.04217 -0.03771 -0.03364 -0.01348 0.01765 0.02255 0.04700 0.07724 0.08612 0.09328 0.09467 0.10262 0.10495 0.11130 0.11360 0.11640 0.12862 0.13849 0.14292 0.14394 0.15282 0.15715 0.16172 0.16545 0.17083 0.17308 0.17815 0.18083 0.19068 0.19225 0.19789 0.19801 0.20217 0.21483 0.22270 0.22375 0.23133 0.23342 0.24437 0.25402 0.26071 0.26773 0.27400 0.28109 0.28323 0.28848 0.28890 0.29478 0.29655 0.29837 0.30302 0.30797 0.31942 0.32307 0.32788 0.33438 0.33599 0.33909 0.35336 0.36075 0.36329 0.37082 0.37432 0.37816 0.38033 0.39111 0.39315 0.40426 0.40490 0.41591 0.41608 0.42352 0.42526 0.42801 0.43341 0.43878 0.44039 0.44991 0.45219 0.46836 0.47865 0.48387 0.48764 0.49153 0.50766 0.50790 0.53120 0.53327 0.55163 0.56281 0.58582 0.59545 0.61381 0.62220 0.62544 0.63355 0.64226 0.65237 0.65923 0.68242 0.68855 0.71737 0.75040 0.76795 0.78306 0.78450 0.78494 0.78670 0.80395 0.83088 0.85778 0.87700 0.89504 0.91726 0.92210 0.93001 0.94666 0.95190 0.95513 0.96412 0.97445 0.97706 1.02188 1.02647 1.04599 1.04696 1.06243 1.06303 1.07706 1.08779 1.09081 1.10123 1.11243 1.11677 1.13223 1.14150 1.17081 1.17922 1.20285 1.21756 1.21835 1.23518 1.27355 1.31281 1.34575 1.35943 1.38740 1.42450 1.47150 1.49634 1.52672 1.73575 1.80299 22.27818 22.33214 22.40882 22.51542 22.53798 22.54755 22.57663 22.58227 22.59567 22.62798 22.62802 22.65264 22.68991 22.71435 22.73700 22.78036 22.79650 31.47070 31.52719 41.55538 41.56498 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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.267876 -0.290820 -0.502625 -0.504140 -0.240440 0.578502 -0.691728 -0.691727 -0.457870 -0.403384 0.469486 -0.457434 -0.356846 0.268243 0.477349 -0.436715 -0.336050 0.315823 -0.332413 -0.342587 -0.537737 0.205917 0.212232 0.210181 0.226350 0.226350 0.210181 0.212232 0.231639 0.227487 0.210683 0.302706 0.285341 0.285902 0.215021 0.304799 0.249529 0.239805 0.220806 0.220806 0.243022 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C C C C C C C C C -0.267876 -0.290820 -0.217284 -0.218238 -0.034523 0.578502 -0.042965 -0.042965 -0.226230 -0.175897 0.469486 -0.246752 -0.054140 0.268243 0.477349 -0.221694 -0.031251 0.315823 -0.082884 -0.102782 0.146898 0.00000 -5.85133966e-02 9.22360774e-01 -3.72125907e-04 3.90493382e+02 -4.09971157e+00 1.99639982e+02 4.86976917e-03 -9.45800969e-03 1.06231125e+02 -0.0009 -0.0007 0.0008 4.2235 5.6478 18.9078 22.8275 26.1720 43.6399 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 22.7565 25.8377 43.6044 47.3359 54.7399 72.1213 93.2983 112.9700 130.3967 161.5909 169.9990 206.0211 207.5423 225.8039 239.1053 243.7035 266.8299 297.0091 345.1425 352.0218 360.5661 400.6543 409.4297 414.6672 427.3434 462.4834 469.3728 509.6057 525.9561 551.8163 563.1593 608.2729 628.1324 636.5574 689.7280 692.6252 719.4050 740.6521 747.1874 771.0216 809.2506 810.2940 821.5628 832.9984 861.3798 881.9707 890.0224 916.0755 936.2064 940.6064 953.4210 969.9487 986.3217 987.6853 994.7657 1004.4513 1011.9161 1052.3504 1112.1868 1112.5218 1116.6474 1119.2053 1155.3792 1157.7442 1175.9034 1183.9214 1191.4723 1219.2560 1220.0801 1253.2269 1276.7328 1290.5893 1306.5463 1310.9664 1329.8417 1370.5530 1375.1694 1384.4273 1394.3141 1412.8687 1421.6937 1436.8416 1465.5334 1466.2735 1467.5488 1472.6921 1477.6332 1485.3334 1496.6333 1503.4978 1506.8815 1520.3658 1593.7036 1597.6266 1626.8324 1633.4010 1648.7572 2956.5953 2973.0828 2975.4080 2977.4125 3042.8883 3065.7376 3072.5070 3076.6319 3081.0269 3097.6009 3107.3098 3122.9016 3123.7089 3130.1792 3156.7326 3167.7578 3194.0835 3196.6304 3519.1534 3531.7986 5.4405 3.2709 3.0274 4.8587 4.3712 6.5299 3.4146 3.5120 4.1490 3.3116 4.7234 1.0837 2.7872 2.8159 1.1751 1.5228 2.3517 3.7305 5.4235 2.8609 4.4193 3.1529 2.9440 3.0839 4.5873 2.1110 3.4440 3.8320 2.3565 2.3065 3.9219 1.1874 7.0824 7.0157 4.1368 11.7832 3.6691 3.4619 4.8653 6.7680 6.0077 1.3253 1.4254 1.5801 1.4503 5.4313 2.6521 1.1856 1.3652 1.3716 1.4730 1.3102 8.5767 1.3254 4.2446 3.1951 3.1125 1.5196 1.2606 2.5405 1.3422 1.4968 1.6902 1.3323 1.7625 1.5878 1.1340 2.2000 2.0254 2.4373 1.9836 1.6408 1.5183 1.3203 1.9680 4.1849 1.1967 3.1266 1.2195 3.4384 3.9997 1.1743 1.0479 1.0498 1.0475 1.0808 1.0506 1.1184 1.9786 2.2913 2.2497 2.7566 5.0601 5.8432 6.2114 6.4274 3.8295 1.0331 1.0348 1.0392 1.0800 1.1039 1.1000 1.0992 1.1004 1.0996 1.0877 1.0901 1.0992 1.0906 1.0952 1.0897 1.0945 1.0940 1.0944 1.0765 1.0755 0.0017 0.0013 0.0034 0.0064 0.0077 0.0200 0.0175 0.0264 0.0416 0.0509 0.0804 0.0271 0.0707 0.0846 0.0396 0.0533 0.0987 0.1939 0.3806 0.2089 0.3385 0.2982 0.2908 0.3124 0.4936 0.2660 0.4470 0.5863 0.3841 0.4138 0.7328 0.2589 1.6464 1.6749 1.1595 3.3305 1.1188 1.1189 1.6003 2.3705 2.3181 0.5127 0.5668 0.6460 0.6340 2.4892 1.2378 0.5862 0.7050 0.7150 0.7889 0.7263 4.9160 0.7618 2.4747 1.8993 1.8778 0.9915 0.9187 1.8526 0.9861 1.1047 1.3293 1.0522 1.4359 1.3113 0.9485 1.9269 1.7764 2.2554 1.9051 1.6102 1.5270 1.3369 2.0506 4.6316 1.3333 3.5307 1.3968 4.0440 4.7631 1.4284 1.3261 1.3298 1.3292 1.3811 1.3515 1.4538 2.6113 3.0516 3.0098 3.7542 7.5722 8.7873 9.6856 10.1035 6.1334 5.3206 5.3891 5.4205 5.6410 6.0220 6.0914 6.1141 6.1371 6.1500 6.1490 6.2011 6.3160 6.2697 6.3222 6.3981 6.4709 6.5761 6.5888 7.8551 7.9041 0.7505 0.2750 1.3246 0.0842 0.1227 11.0768 7.8169 0.2607 5.6659 1.0621 1.1570 0.0084 3.9848 0.0977 0.0043 0.0802 3.2487 0.1775 7.1333 2.4907 0.2609 1.7749 0.0019 0.0039 8.6586 0.6017 0.7789 24.2243 31.4766 36.0607 4.0452 132.5928 4.9218 0.2462 9.3148 17.6910 0.0018 1.5317 5.5645 5.6008 1.6481 15.4765 39.8833 91.3911 45.1620 0.3675 1.9161 3.2744 0.2993 0.3474 0.0578 4.0864 43.6188 3.7629 0.3388 20.1711 7.6520 40.3343 0.1826 1.6740 5.0507 33.0612 2.3400 0.3612 340.5839 45.6009 31.9428 268.0833 108.1919 88.8415 32.0498 4.9693 13.6092 0.9633 155.4407 78.8992 15.6119 150.8347 18.3669 33.2207 50.3023 38.0404 5.7289 13.1116 0.3145 77.5517 13.8396 4.2431 123.9357 225.6775 1357.0398 4.5185 49.7952 16.6939 37.5777 4.4268 99.3607 75.0509 32.7380 42.4479 24.3178 51.6212 0.0214 121.9806 26.1192 41.1586 27.5888 23.4540 29.6492 27.6523 17.5316 12.0671 7.4474 6.5256 7.6375 9.5544 14.3266 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.18 0.00 0.00 0.25 0.00 0.00 0.14 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 0.00 -0.03 -0.10 0.02 -0.15 0.10 -0.02 -0.15 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.17 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.00 0.13 0.00 0.00 -0.09 0.00 0.00 -0.16 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 0.00 -0.19 -0.11 0.01 -0.10 -0.10 0.02 -0.23 -0.16 0.02 -0.14 0.16 -0.02 -0.14 0.10 -0.02 -0.23 0.11 -0.01 -0.10 0.00 0.00 -0.16 0.00 0.00 0.12 0.00 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