Gaussian 09 GINC-KIMIK2029 CBGUSER 000132660 EM64L-G09RevD.01 13-Jul-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 319.63519999999977 0 1 AuxInfo=1/0/N:23,21,22,19,20,10,11,13,14,8,12,18,9,17,16,15,1,6,7,3,5,2,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,21.1/rA:42ClOOOO1NNCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s3s8;s6;s6;s7s9;s2s10;s2s11;s5s7;s4;s1s15s16;s16;s18;s18;s19;s20;s21s22;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4126.inp" -scrdir="/scratch/" chk=000132660.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 000132660 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 35 16 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 18 18 19 19 20 20 21 21 22 22 23 17 13 14 9 37 7 16 15 8 10 11 12 15 9 24 25 12 26 13 27 28 14 29 30 31 32 33 34 35 36 17 17 18 19 20 21 38 22 39 23 40 23 41 42 1.6842 1.4281 1.4281 1.4288 0.9724 1.4095 1.3928 1.2191 1.4615 1.4696 1.4694 1.4435 1.3687 1.5328 1.099 1.0979 1.53 1.0947 1.5261 1.0935 1.0977 1.526 1.0978 1.0961 1.0948 1.0964 1.0948 1.097 1.0969 1.0947 1.4667 1.332 1.4651 1.4 1.3999 1.3949 1.0876 1.3949 1.0876 1.3947 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 13 9 7 8 8 10 4 4 12 6 6 6 9 9 24 3 3 3 8 8 12 6 6 6 13 13 27 6 6 6 14 14 29 7 7 7 9 9 31 2 2 2 10 10 33 2 2 2 11 11 35 5 5 7 4 4 17 1 1 15 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 37 16 10 11 11 12 15 15 9 24 25 24 25 25 8 12 26 12 26 26 13 27 28 27 28 28 14 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 7 17 17 17 18 18 15 16 16 19 20 20 21 38 38 22 39 39 23 40 40 23 41 41 22 42 42 110.8117 107.7617 102.3895 110.795 110.7955 110.041 116.1433 111.9718 131.8831 112.0877 111.3147 110.3 109.0822 108.7959 104.9896 108.77 108.2321 105.0351 114.9297 110.4286 108.9589 109.8415 112.0722 110.4266 106.6221 109.4604 108.3154 109.8244 110.2924 110.3072 109.4332 108.852 108.0942 113.019 108.7218 106.3753 111.8609 108.4973 108.1126 110.3907 107.6462 109.4905 109.937 111.6612 107.5929 110.3713 109.5153 107.6943 111.6359 109.9059 107.5994 128.9887 125.2643 105.7469 114.8593 116.2719 128.8543 123.3082 131.629 105.0294 120.3555 120.3722 119.2724 120.3642 120.5577 119.078 120.3624 120.5681 119.0695 119.9964 119.9998 120.0039 120.0006 120.0046 119.9948 120.0041 119.9977 119.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 D112 D113 14 14 14 13 13 13 37 37 37 16 16 7 7 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 4 4 4 15 15 15 4 4 12 12 6 6 6 24 24 24 25 25 25 3 3 3 8 8 8 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 7 7 4 4 18 18 4 4 17 17 16 16 20 20 16 16 19 19 18 18 38 38 18 18 39 39 19 19 40 40 20 20 41 41 2 2 2 2 2 2 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 13 13 13 14 14 14 9 9 9 7 7 16 16 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 33 34 11 35 36 8 12 26 12 15 17 18 9 24 25 9 24 25 13 27 28 13 27 28 14 29 30 14 29 30 9 31 32 9 31 32 5 17 5 17 3 12 26 3 12 26 3 12 26 7 31 32 7 31 32 7 31 32 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 1 16 1 16 1 15 1 15 19 20 19 20 21 38 21 38 22 39 22 39 23 40 23 40 23 41 23 41 22 42 22 42 21 42 21 42 -59.7318 -179.731 63.5866 59.7765 -63.5138 179.7561 -176.694 57.8091 -58.4651 -179.9319 0.4862 -0.5766 -179.316 -63.1344 59.3494 175.4758 174.4306 -63.0855 53.0409 -179.4852 62.1893 -58.6658 -56.612 -174.9375 64.2074 179.5293 58.8408 -60.4938 56.6564 -64.0321 176.6333 90.5185 -34.3126 -150.5262 -90.0022 145.1667 28.9531 179.6435 -0.2526 0.1475 -179.7485 -178.7937 -57.3031 66.4381 57.4631 178.9536 -57.3051 -56.5433 64.9473 -171.3114 63.0148 -173.8771 -54.7046 -58.7679 64.3402 -176.4872 176.7147 -60.1771 58.9954 57.9424 176.5528 -64.1058 179.5861 -61.8035 57.5379 -63.458 55.1525 174.4939 -58.0359 64.0129 -176.6743 63.1703 -174.7809 -55.4681 -178.8944 -56.8456 62.4672 -1.884 179.9958 178.017 -0.1031 -177.459 0.4391 1.0895 178.9876 -91.457 88.5034 90.0117 -90.0279 179.9706 0.0396 0.0098 -179.9212 -179.9667 0.0062 -0.0059 179.967 -0.0115 -179.9867 179.9205 -0.0547 0.0037 179.9937 -179.9696 0.0204 0.0092 -179.995 179.9844 -0.0198 -0.0053 179.9989 -179.9953 0.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 252 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 42 42 42 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= 16290 NPrTT= 82349 LenC2= 14026 LenP2D= 43579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.02D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00241 0.00339 0.00530 0.00656 0.00739 0.00946 0.01032 0.01371 0.01717 0.01877 0.01968 0.01991 0.02093 0.02124 0.02138 0.02146 0.02157 0.02158 0.02160 0.02166 0.02216 0.02362 0.02865 0.03344 0.03658 0.04347 0.04470 0.04537 0.05018 0.05165 0.05294 0.05517 0.05619 0.05741 0.05797 0.06084 0.06323 0.06374 0.07714 0.08609 0.08931 0.09068 0.09263 0.09308 0.09705 0.10751 0.11545 0.11651 0.13017 0.13241 0.13365 0.15183 0.15825 0.15998 0.16000 0.16009 0.16027 0.16256 0.17869 0.18320 0.18663 0.20673 0.21423 0.21916 0.21999 0.22131 0.23357 0.23685 0.24153 0.24746 0.24966 0.25779 0.26199 0.28459 0.29026 0.29714 0.29966 0.31450 0.33333 0.33752 0.33892 0.33935 0.33955 0.34041 0.34068 0.34126 0.34168 0.34262 0.34313 0.34357 0.34366 0.34435 0.34640 0.35031 0.35119 0.35264 0.35270 0.35286 0.35736 0.36133 0.36974 0.37656 0.38259 0.39268 0.40050 0.40351 0.42168 0.42771 0.43691 0.44187 0.45938 0.46423 0.46505 0.47032 0.48985 0.54098 0.60398 0.74795 0.94304 RFO step: Lambda=-4.34201301D-08. 1 2 0.00149219 0.00000089 0.00000022 0.00000011 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D108 D109 D110 D111 D112 D113 3.36230 2.78119 2.78389 2.74691 1.90839 2.76286 2.68941 2.40925 2.80377 2.81083 2.80992 2.77829 2.64556 2.92844 2.10593 2.08986 2.93878 2.09098 2.90567 2.09028 2.11411 2.90537 2.11331 2.09041 2.08544 2.09133 2.08350 2.10152 2.10127 2.08340 2.77111 2.61152 2.76752 2.69007 2.69331 2.66379 2.06503 2.66089 2.06747 2.67252 2.06942 2.67429 2.06945 2.06980 1.91447 1.88541 1.84630 1.97107 1.98204 1.91961 1.99267 1.92737 2.31837 1.95947 1.96488 1.90031 1.87196 1.90133 1.86259 1.94759 1.98257 1.82002 1.96425 1.91168 1.82671 1.91951 1.91395 1.93791 1.90679 1.90575 1.87929 1.91493 1.94901 1.90122 1.90180 1.90978 1.88663 1.98077 1.85093 1.92206 1.88147 1.90100 1.92673 1.94104 1.84134 1.91474 1.94037 1.91184 1.91341 1.94165 1.91367 1.84082 1.90970 1.94187 1.91510 2.18064 2.27829 1.82394 1.89742 2.00086 2.38485 2.10572 2.24993 1.92754 2.11720 2.08597 2.07999 2.09581 2.09794 2.08943 2.09970 2.08707 2.09641 2.10321 2.08483 2.09514 2.09946 2.08822 2.09550 2.08820 2.09748 2.09751 -1.00436 -3.11004 1.11344 1.00964 -1.10515 3.11716 1.20207 -1.04094 -3.01908 2.92724 0.06074 -0.03261 3.09899 -1.45842 0.65623 2.71799 2.62365 -1.54488 0.51688 3.04093 0.94371 -1.13097 -1.00811 -3.10533 1.10317 -3.04488 1.12779 -0.95468 1.01023 -1.10029 3.10043 2.66966 0.60745 -1.47728 -0.82641 -2.88863 1.30983 3.10409 -0.06205 0.30721 -2.85892 3.02509 -1.00538 1.01884 0.85790 3.11061 -1.14835 -1.15191 1.10080 3.12502 1.28203 -2.95669 -0.86583 -0.95242 1.09205 -3.10028 -3.02704 -0.98257 1.10829 1.01166 3.05796 -1.10784 3.11321 -1.12367 0.99371 -1.11884 0.92747 3.04485 -1.01899 1.09813 -3.06600 1.11980 -3.04627 -0.92721 -3.10396 -0.98684 1.13222 0.01799 -3.12630 -3.09713 0.04176 3.13369 -0.00492 0.00532 -3.13329 3.04275 -0.09198 -0.11263 3.03583 -3.13769 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0.00008 0.00003 -0.00001 0.00005 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00009 0.00004 0.00000 -0.00003 0.00003 0.00004 0.00002 0.00004 -0.00013 -0.00011 0.00001 0.00002 -0.00001 0.00021 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00005 -0.00008 0.00003 -0.00004 -0.00003 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00009 -0.00006 -0.00002 -0.00011 0.00000 0.00017 0.00006 0.00022 -0.00008 -0.00002 -0.00003 0.00009 0.00006 -0.00001 0.00014 -0.00008 0.00003 -0.00006 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00004 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00003 0.00010 -0.00002 0.00003 -0.00013 0.00008 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00006 0.00008 -0.00015 -0.00001 0.00005 -0.00003 -0.00009 0.00006 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00002 -0.00002 0.00004 0.00005 0.00006 -0.00048 -0.00045 -0.00042 0.00115 -0.00021 0.00009 -0.00026 0.00014 0.00018 0.00014 0.00025 0.00029 0.00025 0.00017 0.00023 0.00022 0.00001 0.00007 0.00006 -0.00012 -0.00015 -0.00013 0.00000 -0.00003 -0.00002 -0.00068 -0.00076 -0.00090 0.00104 0.00097 0.00083 0.00047 0.00024 -0.00122 -0.00145 0.00079 0.00074 0.00069 0.00081 0.00076 0.00071 0.00074 0.00070 0.00064 -0.00010 0.00002 0.00005 -0.00016 -0.00004 -0.00001 -0.00010 0.00002 0.00005 0.00001 0.00002 0.00000 -0.00005 -0.00004 -0.00006 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00023 -0.00044 0.00002 -0.00019 -0.00017 0.00006 0.00029 0.00052 -0.00038 -0.00031 -0.00086 -0.00079 -0.00004 -0.00016 -0.00011 -0.00023 0.00003 -0.00008 0.00010 0.00000 0.00004 -0.00001 0.00016 0.00011 -0.00001 -0.00004 0.00010 0.00006 0.00005 0.00002 0.00010 0.00008 -0.00007 -0.00004 -0.00004 -0.00001 3.36230 2.78119 2.78390 2.74682 1.90843 2.76286 2.68939 2.40928 2.80381 2.81084 2.80996 2.77816 2.64545 2.92845 2.10595 2.08984 2.93899 2.09098 2.90566 2.09028 2.11410 2.90539 2.11329 2.09042 2.08543 2.09131 2.08351 2.10151 2.10129 2.08339 2.77117 2.61145 2.76755 2.69003 2.69329 2.66380 2.06506 2.66090 2.06749 2.67253 2.06942 2.67429 2.06945 2.06979 1.91446 1.88532 1.84624 1.97105 1.98193 1.91961 1.99284 1.92743 2.31859 1.95938 1.96486 1.90028 1.87205 1.90139 1.86258 1.94772 1.98248 1.82005 1.96419 1.91166 1.82670 1.91950 1.91392 1.93791 1.90676 1.90579 1.87931 1.91492 1.94901 1.90119 1.90183 1.90979 1.88663 1.98074 1.85102 1.92203 1.88149 1.90087 1.92681 1.94105 1.84136 1.91474 1.94034 1.91186 1.91340 1.94163 1.91368 1.84081 1.90970 1.94191 1.91510 2.18065 2.27829 1.82393 1.89748 2.00094 2.38470 2.10571 2.24997 1.92750 2.11712 2.08603 2.08001 2.09581 2.09791 2.08946 2.09969 2.08709 2.09641 2.10320 2.08482 2.09516 2.09946 2.08822 2.09551 2.08820 2.09748 2.09750 -1.00440 -3.11006 1.11342 1.00968 -1.10510 3.11722 1.20158 -1.04139 -3.01951 2.92840 0.06052 -0.03252 3.09873 -1.45828 0.65641 2.71813 2.62390 -1.54459 0.51712 3.04110 0.94394 -1.13075 -1.00810 -3.10526 1.10323 -3.04500 1.12764 -0.95481 1.01022 -1.10032 3.10041 2.66898 0.60669 -1.47818 -0.82537 -2.88766 1.31066 3.10456 -0.06181 0.30599 -2.86038 3.02588 -1.00464 1.01953 0.85871 3.11138 -1.14764 -1.15117 1.10150 3.12566 1.28193 -2.95667 -0.86577 -0.95258 1.09200 -3.10029 -3.02714 -0.98255 1.10834 1.01167 3.05798 -1.10784 3.11316 -1.12371 0.99365 -1.11885 0.92747 3.04483 -1.01901 1.09810 -3.06601 1.11979 -3.04629 -0.92722 -3.10394 -0.98683 1.13224 0.01776 -3.12673 -3.09711 0.04158 3.13352 -0.00487 0.00561 -3.13277 3.04237 -0.09228 -0.11349 3.03504 -3.13774 -0.00066 -0.00306 3.13401 3.13789 -0.00594 0.00309 -3.14074 0.00098 3.14075 -3.13611 0.00366 -0.00103 3.14016 -3.14038 0.00081 0.00110 -3.14159 -3.13866 0.00184 -0.00108 -3.14157 3.14092 0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.005931 0.001493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.356492e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 18 18 19 19 20 20 21 21 22 22 23 17 13 14 9 37 7 16 15 8 10 11 12 15 9 24 25 12 26 13 27 28 14 29 30 31 32 33 34 35 36 17 17 18 19 20 21 38 22 39 23 40 23 41 42 1.7793 1.4717 1.4732 1.4536 1.0099 1.462 1.4232 1.2749 1.4837 1.4874 1.4869 1.4702 1.4 1.5497 1.1144 1.1059 1.5551 1.1065 1.5376 1.1061 1.1187 1.5375 1.1183 1.1062 1.1036 1.1067 1.1025 1.1121 1.1119 1.1025 1.4664 1.382 1.4645 1.4235 1.4252 1.4096 1.0928 1.4081 1.0941 1.4142 1.0951 1.4152 1.0951 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 13 9 7 8 8 10 4 4 12 6 6 6 9 9 24 3 3 3 8 8 12 6 6 6 13 13 27 6 6 6 14 14 29 7 7 7 9 9 31 2 2 2 10 10 33 2 2 2 11 11 35 5 5 7 4 4 17 1 1 15 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 37 16 10 11 11 12 15 15 9 24 25 24 25 25 8 12 26 12 26 26 13 27 28 27 28 28 14 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 7 17 17 17 18 18 15 16 16 19 20 20 21 38 38 22 39 39 23 40 40 23 41 41 22 42 42 109.6908 108.0261 105.7852 112.9342 113.5627 109.9855 114.1717 110.4301 132.8327 112.2692 112.5792 108.8796 107.2556 108.9379 106.7187 111.5885 113.5926 104.2793 112.543 109.5314 104.6625 109.9798 109.6614 111.034 109.251 109.1913 107.6752 109.7172 111.6703 108.932 108.9652 109.4222 108.0958 113.4898 106.0503 110.1259 107.8003 108.9195 110.3935 111.2135 105.501 109.7066 111.1748 109.5404 109.6302 111.2482 109.6455 105.4715 109.418 111.261 109.7274 124.9414 130.5366 104.504 108.7139 114.6407 136.6417 120.6488 128.9113 110.4397 121.3068 119.5174 119.1747 120.0809 120.2029 119.7158 120.3039 119.5805 120.1156 120.505 119.4521 120.0428 120.2903 119.6464 120.0633 119.645 120.1765 120.1784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 D111 D112 14 14 14 13 13 13 37 37 37 16 16 7 7 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 4 4 4 15 15 15 4 4 12 12 6 6 6 24 24 24 25 25 25 3 3 3 8 8 8 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 7 7 4 4 18 18 4 4 17 17 16 16 20 20 16 16 19 19 18 18 38 38 18 18 39 39 19 19 40 40 20 20 41 2 2 2 2 2 2 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 13 13 13 14 14 14 9 9 9 7 7 16 16 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 33 34 11 35 36 8 12 26 12 15 17 18 9 24 25 9 24 25 13 27 28 13 27 28 14 29 30 14 29 30 9 31 32 9 31 32 5 17 5 17 3 12 26 3 12 26 3 12 26 7 31 32 7 31 32 7 31 32 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 1 16 1 16 1 15 1 15 19 20 19 20 21 38 21 38 22 39 22 39 23 40 23 40 23 41 23 41 22 42 22 42 21 42 21 -57.5455 -178.1923 63.7956 57.8482 -63.3206 178.6002 68.8733 -59.6417 -172.9808 167.7185 3.48 -1.8686 177.5589 -83.5612 37.5994 155.7295 150.3241 -88.5153 29.6148 174.2323 54.0704 -64.8001 -57.7606 -177.9224 63.2071 -174.4589 64.6174 -54.699 57.8817 -63.042 177.6416 152.9603 34.8043 -84.6421 -47.3501 -165.5061 75.0475 177.8511 -3.555 17.6018 -163.8043 173.3246 -57.6043 58.375 49.1539 178.2251 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.63519999999977 AuxInfo=1/0/N:23,21,22,19,20,10,11,13,14,8,12,18,9,17,16,15,1,6,7,3,5,2,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,21.1/rA:42ClOOOO1NNCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s3s8;s6;s6;s7s9;s2s10;s2s11;s5s7;s4;s1s15s16;s16;s18;s18;s19;s20;s21s22;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.488180 0.000000 5.735401 6.436226 0.000000 3.947153 5.648637 3.946243 0.000000 3.122927 8.423158 3.298578 3.489329 0.000000 6.973488 2.846288 3.713446 3.318368 5.661754 0.000000 3.880346 6.207210 2.903400 1.409476 2.336492 3.575330 0.000000 6.287873 4.196961 2.408352 3.217175 4.730191 1.461549 3.048413 0.000000 6.033137 5.164147 1.428770 3.272138 3.813962 2.484014 2.480313 1.532784 0.000000 8.225887 2.426374 4.239414 4.528684 6.538594 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6.506366 8.580492 7.237916 6.097732 3.790076 5.082887 2.457491 2.829802 1.408080 2.445947 0.000000 5.867536 9.567600 9.569963 5.054304 7.843444 8.624870 6.423900 8.912592 8.837268 9.861965 8.353033 7.488506 9.803397 8.297323 6.634853 4.305402 5.402736 2.841036 2.451731 2.448578 1.414239 1.415171 0.000000 6.808096 4.639874 2.628785 5.230513 4.030945 2.170940 4.026762 1.114412 2.160539 2.628264 3.020571 3.519107 4.121514 4.377677 4.365873 6.050352 5.634320 7.347371 8.438958 7.743481 9.689608 9.092456 9.987931 0.000000 5.163994 4.800494 2.782306 3.817054 2.836891 2.118076 2.703731 1.105904 2.176435 3.383325 2.531147 2.840820 4.580838 3.997272 2.889225 4.423547 3.984372 5.708863 6.726755 6.237091 7.986865 7.580480 8.367302 1.781576 0.000000 7.077551 5.265338 2.032419 4.525420 4.222351 2.762372 3.419675 2.184565 1.106498 2.965278 4.214882 2.124599 4.190340 5.136967 4.258489 5.690635 5.572740 6.942898 8.198559 7.126004 9.397133 8.481342 9.529510 2.524545 3.091063 0.000000 8.504874 3.430133 4.062350 5.599648 5.937077 2.131455 4.827335 2.687815 2.920108 1.106129 3.399046 3.726002 2.170095 3.859983 5.818781 6.841729 6.953139 7.894034 9.221758 7.798847 10.283389 9.034785 10.207778 2.784361 3.751312 2.292967 0.000000 8.725469 2.770552 4.773493 6.337948 6.291780 2.158362 5.538286 2.798054 3.799254 1.118736 2.733870 4.798914 2.178705 3.301026 6.290459 7.382646 7.361912 8.426437 9.654382 8.429871 10.719768 9.636220 10.718868 2.512939 3.631047 3.565507 1.796256 0.000000 7.264515 2.768767 5.259578 5.540355 5.588862 2.165577 4.964611 2.816564 4.313512 2.741661 1.118316 4.935512 3.305209 2.175307 5.430519 6.205287 6.145208 7.110477 8.144239 7.264426 9.158015 8.388486 9.274067 2.951458 2.819180 4.713575 3.758134 2.563087 0.000000 5.782610 3.433067 4.929765 3.935447 4.601165 2.121795 3.622074 2.692263 3.900518 3.393233 1.106196 3.982199 3.861048 2.172213 4.116354 4.487838 4.574933 5.320687 6.354785 5.514700 7.363402 6.655132 7.501436 3.401588 2.294188 4.556825 4.232010 3.746926 1.800774 0.000000 6.011307 4.880774 3.428152 2.493321 4.109212 2.683330 2.067979 2.819600 2.164622 3.511678 3.755950 1.103566 4.110829 4.312789 3.424067 3.868284 4.266055 4.877469 6.241197 4.830585 7.301984 6.145576 7.269258 3.817805 3.223833 2.392026 3.323069 4.491897 4.700202 3.744745 0.000000 5.693026 6.570286 2.700340 2.932736 3.496627 4.046492 2.122725 3.525495 2.181575 4.815338 5.215876 1.106687 5.687087 6.020679 3.072274 4.037309 4.098858 5.212089 6.422022 5.461023 7.590169 6.799830 7.760600 4.327153 3.822193 2.460829 4.360565 5.643466 6.012713 5.085325 1.814877 0.000000 10.153204 2.061296 6.533222 7.004632 8.035935 3.442251 6.634142 4.654798 5.283107 2.191934 3.850889 5.762820 1.102542 3.334450 7.716609 8.220185 8.590798 8.974067 10.306744 8.573761 11.153395 9.582102 10.832882 4.766037 5.496984 4.788962 2.551803 2.485316 4.087529 4.891791 5.018652 6.489803 0.000000 8.915784 2.122860 5.912258 5.447680 7.083944 2.754948 5.314912 4.100459 4.499666 2.178264 3.291091 4.521621 1.112078 2.688430 6.536457 6.710139 7.261709 7.359392 8.726847 6.861691 9.522485 7.856761 9.143340 4.625116 4.834804 4.146988 2.483342 3.099222 4.000010 4.087114 3.594482 5.242568 1.810010 0.000000 7.522150 2.123227 6.281029 4.506567 6.468058 2.743136 4.712486 4.095280 4.909745 3.278601 2.176442 4.641261 2.683815 1.111945 5.720504 5.414277 6.047373 5.843867 7.063451 5.403314 7.770949 6.307490 7.445565 4.855179 4.259848 5.122021 4.078809 3.989424 3.095474 2.481380 3.823349 5.606445 3.672079 2.483099 0.000000 8.084560 2.062092 7.094789 5.801628 7.139596 3.439680 5.843909 4.662367 5.870083 3.849701 2.192838 5.929635 3.333886 1.102489 6.570125 6.455920 6.870793 6.891453 7.927330 6.628509 8.620694 7.449507 8.410964 5.146440 4.659435 6.168054 4.892300 4.087989 2.482584 2.558717 5.300526 6.985981 4.112181 3.673308 1.810939 0.000000 5.007633 7.012095 1.009875 4.287249 1.767127 4.109064 2.834082 2.731169 2.010306 5.018343 5.027387 2.697203 6.378466 6.382162 2.562861 4.801201 4.012430 6.261569 7.169533 7.004779 8.543228 8.405494 9.095911 2.986885 2.610049 2.876410 4.799540 5.323798 5.342642 4.805833 3.712614 2.943755 7.162135 6.440664 6.436854 7.171812 0.000000 2.621324 9.550212 7.697330 4.146887 5.355616 7.779306 4.937395 7.509504 7.415878 9.221640 7.601057 6.335741 9.686660 8.173322 4.422477 2.751405 2.959367 2.187616 1.092767 3.450993 2.169859 3.922531 3.438429 8.440983 6.705032 8.356389 9.530154 9.890806 8.320360 6.579904 6.618500 6.610258 10.783279 9.283103 7.629933 8.373865 6.955455 0.000000 5.483584 6.667260 6.845833 2.375129 5.904008 5.584538 3.807020 6.034496 5.853991 6.675686 5.643578 4.470070 6.616169 5.579432 4.641917 2.706210 4.070511 2.183518 3.447746 1.094058 3.918986 2.173833 3.440194 7.147449 5.790438 6.365278 6.906107 7.638564 6.707919 5.046121 3.999926 4.830760 7.620784 5.871841 4.625497 6.037177 6.638357 4.356376 0.000000 5.081247 10.831218 9.963166 5.864227 7.778865 9.548005 6.984173 9.552784 9.500797 10.924229 9.223944 8.273143 11.104025 9.452127 6.745788 4.683529 5.312104 3.443800 2.168928 3.920014 1.095087 3.439765 2.179452 10.550537 8.815613 10.349965 11.289113 11.670371 10.010826 8.230477 8.319896 8.523463 12.182815 10.576966 8.762469 9.507886 9.301597 2.489754 5.014069 0.000000 7.004026 8.414679 9.330981 4.789285 8.173457 7.876772 6.246657 8.454491 8.350457 8.894551 7.704255 6.960185 8.573016 7.340116 6.899433 4.664655 6.008478 3.447517 3.924906 2.169662 3.439773 1.095106 2.180525 9.558877 8.152512 8.833097 9.196144 9.848037 8.729322 7.076758 6.448529 7.241792 9.513252 7.772598 6.336404 7.545126 9.075914 5.017636 2.498715 4.347100 0.000000 6.859486 10.363138 10.654120 6.118120 8.934576 9.602996 7.504769 9.955265 9.896738 10.803066 9.280769 8.535720 10.650801 9.116993 7.729506 5.400682 6.484932 3.936325 3.443215 3.440650 2.181053 2.181912 1.095289 11.032722 9.420772 10.562058 11.165438 11.667626 10.197495 8.447759 8.268091 8.791521 11.656299 9.963614 8.243836 9.166489 10.189678 4.340760 4.344643 2.513058 2.514367 0.000000 0.3111395 0.1368049 0.1065203 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= 267 267 267 267 267 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 82349 LenC2= 13701 LenP2D= 42329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.59D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 265 265 265 265 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1489.64230315247 -1488.98699905690 0.655304095571 -1489.69899818536 -0.711999128453 -1489.99912887912 -0.300130693763 -1490.01197543102 -0.012846551898 -1490.03688692555 -0.024911494528 -1490.03762318084 -0.000736255296 -1490.03777449584 -0.000151314998 -1490.03780198667 -0.000027490832 -1490.03780886829 -0.000006881619 -1490.03788649290 -0.000077624612 -1490.03788668268 -0.000000189778 -1490.03788699353 -0.000000310847 -1490.03788720567 -0.000000212141 -1490.03788732045 -0.000000114781 -1490.03788732563 -0.000000005180 -1490.03788732599 -0.000000000361 -1490.03788732605 -0.000000000057 -1490.03788732604 0.000000000010 -1490.03788733 19 1.485649167040e+03 -7.757908688998e+03 2.652551987816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.93379740e-01 1.37102755e+00 6.46721458e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 8 8 8 7 7 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 0.038631423 -0.014083983 -0.011646785 -0.023880129 0.022541768 -0.003118463 0.008156788 -0.001967249 -0.031774015 0.001389695 0.017662155 -0.000374445 -0.016549848 -0.071028266 0.001999990 0.006308769 -0.006366073 0.006392616 -0.029936156 -0.008379060 0.010052200 0.008549331 -0.008574182 0.000526958 -0.005747582 0.003978249 0.003778872 0.000555763 0.006817749 0.012877214 0.007694309 0.004769320 0.007978249 0.000089692 0.003838168 0.003879092 -0.007019998 -0.009813662 0.003733658 0.011471501 0.003717427 -0.010367445 0.025561192 0.016423076 -0.008384620 0.028169932 0.050043677 -0.002904412 -0.042844923 -0.002856111 0.012068275 -0.007011990 -0.000484296 0.001309408 -0.005066750 -0.001545510 -0.011031479 0.001000243 -0.003323600 0.011904245 0.000364139 0.004456623 -0.009225928 0.004910432 0.003220197 0.008214859 0.006624945 0.011068734 -0.000894066 -0.009702741 -0.004893838 -0.008339977 0.006388338 0.001171147 0.001232342 -0.010714003 0.006616303 0.010803295 0.001925685 -0.007735765 0.002005702 -0.010958429 -0.001183469 -0.008627477 -0.008056945 0.002178995 -0.011218473 0.006722564 -0.002200853 -0.001599544 -0.001138396 0.005600749 0.003109926 0.000403610 -0.006486845 0.004230804 -0.006394398 0.002062037 -0.000000246 0.008338575 -0.003456810 0.007115996 0.008887473 -0.002782718 0.006009536 -0.002841536 0.005218799 -0.003003327 0.003492191 -0.016528945 0.003785815 -0.003038869 -0.003841227 -0.003402659 -0.001341557 -0.004168055 0.003911061 0.000208745 0.002728400 -0.005628801 0.002955398 0.001970166 0.005125078 0.003443519 0.005616777 -0.000503031 0.071028266 0.012849954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1490.08650479822 -1490.08660114903 -0.000096350810 -1490.08719735105 -0.000596202015 -1490.08719543949 0.000001911561 -1490.08719818366 -0.000002744178 -1490.08719866978 -0.000000486114 -1490.08719881880 -0.000000149023 -1490.08719883863 -0.000000019828 -1490.08719883884 -0.000000000211 -1490.08719883896 -0.000000000117 -1490.08719883895 0.000000000007 -1490.08719884 11 1.483949815950e+03 -7.647412873359e+03 2.598055745853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.736264 -18.881017 -18.762444 -18.761268 -18.735269 -14.110789 -14.000949 -10.032693 -10.015279 -9.988335 -9.960303 -9.957848 -9.956106 -9.943135 -9.942098 -9.934081 -9.934024 -9.932897 -9.931580 -9.931208 -9.926996 -9.926207 -9.922722 -9.214922 -7.041356 -7.026564 -7.026160 -1.074873 -0.965959 -0.934754 -0.912444 -0.850381 -0.843120 -0.826302 -0.803569 -0.746989 -0.726807 -0.702614 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22.429674 22.451191 22.492339 22.500645 22.529333 22.548350 22.573162 22.577292 22.607028 22.638808 22.642841 22.649682 22.657693 22.704041 22.752857 31.430879 31.532081 41.495191 41.520620 41.543230 41.569487 217.790388 137.016851 29.115608 29.117474 29.118325 29.117716 22.045896 22.049566 15.955925 15.953988 15.953315 15.959857 15.956946 15.954256 15.958538 15.958506 15.954164 15.954849 15.955922 15.955715 15.955674 15.957366 15.957621 15.957117 21.398722 20.478752 20.498576 20.498621 2.369230 2.572176 2.389838 2.471105 2.125931 1.891627 2.538551 1.625484 2.273328 1.621367 1.500662 1.618659 1.751224 1.696355 1.699123 1.793746 1.543744 1.580258 1.641828 1.607705 1.743425 1.360806 1.301036 1.558093 1.294478 1.314656 1.565365 1.780381 1.420893 1.442001 1.583229 1.240715 1.140979 1.389670 1.265089 1.595199 1.891564 1.669757 1.493112 1.816008 1.633775 1.432270 1.559520 1.454278 1.348235 1.475930 1.398581 1.443681 1.768542 1.189493 1.507146 2.385227 1.636978 2.045438 2.048014 1.145033 2.402912 1.723313 2.204038 2.267792 2.255044 1.715405 1.777078 1.400706 3.039095 2.113277 2.954065 1.990882 1.951047 1.991694 1.344938 1.360596 1.624537 1.685341 1.424972 1.505826 1.511532 1.440993 1.518833 1.265387 1.453516 1.295101 1.534573 1.282995 1.392939 1.480252 1.751669 1.414840 1.534687 1.534708 1.445490 1.358624 1.530968 1.327580 1.732110 1.530579 1.206401 1.395960 1.229175 1.400418 1.558209 1.482893 1.851786 2.048335 1.561657 1.485368 1.522275 1.619625 1.357868 1.729087 1.665896 1.438973 1.714822 1.609445 1.636871 1.564542 1.894907 2.045837 2.013283 1.564276 2.179533 1.654054 1.728518 1.947338 1.736719 1.684963 1.696074 1.613325 1.766316 1.939033 2.089206 2.154497 2.077954 1.889081 2.003766 2.471501 2.237146 2.216850 1.888904 2.303525 2.067516 2.163912 1.645428 2.369281 1.732261 1.805487 1.975637 2.048442 2.410578 2.412644 2.093047 2.505671 2.253983 2.179618 3.085899 2.196375 2.396556 1.976931 2.355219 2.453761 2.649175 2.383958 2.473855 2.847132 2.806874 2.929876 2.497795 2.528749 2.626500 2.631667 2.680558 2.593835 2.634846 2.681632 2.815131 2.778305 2.824687 2.846672 2.729467 2.885255 2.929594 2.974602 2.815357 2.824598 2.904271 2.793332 2.997947 3.003348 2.916517 3.046494 2.941696 3.045737 2.835548 2.704294 2.922804 2.789017 2.717301 2.631965 2.743597 2.833055 2.818503 2.785900 2.706434 2.895521 2.915306 2.729414 3.209254 3.035240 2.779639 2.866813 3.026391 2.982940 2.936210 3.328033 3.733447 3.028200 2.932923 3.940456 5.164651 5.173203 5.133586 5.283384 16.513678 16.581553 16.505991 34.910576 57.411453 57.405967 57.405257 57.406764 57.412337 57.405766 57.411323 57.399637 57.387545 57.382975 57.394910 57.384568 57.389701 57.396423 57.394888 57.379875 80.072267 80.071882 105.840196 105.847396 105.844296 105.844390 562.045049 1.483949815950D+03 PT15337.800S 2017-07-13T08:16:31.000+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 42 Cl O O O O N N 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 0.082515 -0.221494 -0.405937 -0.148909 -0.228693 -0.077125 -0.069447 -0.398463 -0.121942 -0.356936 -0.345192 -0.436223 -0.342204 -0.339048 0.322983 0.294649 -0.539417 0.344117 -0.382100 -0.374351 -0.221704 -0.221575 -0.233884 0.226816 0.244590 0.221793 0.202710 0.207334 0.199297 0.219531 0.248618 0.243914 0.219484 0.193327 0.200539 0.218628 0.353533 0.251129 0.251335 0.238745 0.238847 0.240209 0.00000 -14.11079 -14.00095 -10.03269 -10.01528 -9.98834 -9.96030 -9.95785 -9.95611 -9.94314 -9.94210 -9.93408 -9.93402 -9.93290 -9.93158 -9.93121 -9.92700 -9.92621 -9.92272 -9.21492 -7.04136 -7.02656 -7.02616 -1.07487 -0.96596 -0.93475 -0.91244 -0.85038 -0.84312 -0.82630 -0.80357 -0.74699 -0.72681 -0.70261 -0.70175 -0.69276 -0.65950 -0.61320 -0.60189 -0.59031 -0.58331 -0.56226 -0.55304 -0.52580 -0.50748 -0.49943 -0.47677 -0.46904 -0.45326 -0.44862 -0.43885 -0.43480 -0.42764 -0.42481 -0.42363 -0.41783 -0.41113 -0.40015 -0.39776 -0.39489 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0.64115 0.65084 0.67151 0.67800 0.68610 0.69297 0.70044 0.73137 0.73510 0.74402 0.75809 0.78473 0.79677 0.81537 0.81956 0.84490 0.85759 0.87015 0.88233 0.88915 0.89910 0.90393 0.91238 0.91995 0.92048 0.92441 0.94445 0.96554 0.97293 0.98681 0.99317 1.00050 1.00943 1.02636 1.05154 1.05995 1.06288 1.07695 1.10176 1.11379 1.12082 1.12387 1.13643 1.13978 1.15893 1.18005 1.18541 1.19051 1.21158 1.22463 1.24040 1.26877 1.28125 1.30733 1.32693 1.38070 1.43399 1.47429 1.48813 1.55817 1.68782 1.70646 1.72740 1.81420 5.85432 5.88055 5.91626 8.87685 22.22917 22.42967 22.45119 22.49234 22.50064 22.52933 22.54835 22.57316 22.57729 22.60703 22.63881 22.64284 22.64968 22.65769 22.70404 22.75286 31.43088 31.53208 41.49519 41.52062 41.54323 41.56949 217.79039 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 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0.13611 -0.40803 -0.46141 0.01573 -0.36055 0.15696 0.41386 0.42213 0.27864 -0.06326 -0.75609 -0.03109 -0.24372 0.20978 0.07414 -0.07386 0.29837 0.15202 -0.00016 0.05930 0.16344 0.61239 0.62306 2.31722 -0.56779 -0.50288 1.43288 0.99524 0.89005 -0.30530 0.01911 -0.43248 0.41275 -0.88791 0.35564 -0.49616 1.89359 1.83257 0.66074 -0.42739 0.76382 -1.92371 0.31013 -0.20205 -0.06137 -0.01936 -0.08916 0.00845 -0.01025 0.00603 0.02926 0.07580 -0.05688 -0.08550 -0.00073 -0.06579 -0.01103 -0.00955 -0.00174 -0.07791 0.00954 -0.00115 0.04608 0.00872 -0.00582 0.02745 -0.07931 -0.01975 -0.00102 -0.00030 -0.00077 -0.00019 -0.00249 0.00210 0.01508 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S 0.74385 1.22399 0.97514 1.00894 1.09948 0.91814 1.79596 1.80143 1.78970 0.22758 0.22715 0.22828 0.83978 0.90940 0.75809 0.80525 0.91155 0.70670 1.13243 0.85935 0.95031 0.90135 1.08154 1.17675 1.14190 0.29797 0.38593 0.31788 1.13232 0.85949 0.94160 0.91234 1.21759 1.02984 1.20070 0.41702 0.33690 0.39645 1.13259 0.85894 0.97107 0.94775 1.02673 1.12017 1.19599 0.24741 0.34475 0.37104 1.13249 0.85922 0.96697 0.87496 1.19008 1.04030 1.15513 0.39335 0.28200 0.40039 1.15939 0.83091 0.82744 0.75758 1.04371 0.91091 1.05563 0.20907 0.08305 0.24034 1.15944 0.83074 0.84858 0.71857 0.98776 0.94661 1.04217 0.21026 0.17413 0.18934 1.17434 0.81414 0.73330 0.63932 0.93650 0.80615 0.89138 0.20072 0.04906 0.13573 1.17446 0.81403 0.74292 0.54421 0.87704 0.75590 0.90444 0.13565 0.04750 0.11958 1.17433 0.81419 0.73409 0.61087 0.81861 0.90587 0.91155 0.10754 0.09786 0.16717 1.17433 0.81420 0.73505 0.60662 0.94539 0.83627 0.85213 0.21203 0.03969 0.12841 1.17433 0.81416 0.74089 0.62851 0.81835 0.97618 0.84748 0.07938 0.17468 0.11971 1.17441 0.81415 0.74449 0.61203 0.96739 0.79568 0.82321 0.20412 0.06748 0.11372 1.17441 0.81415 0.74452 0.61160 0.76136 0.91802 0.90619 0.09240 0.13616 0.15600 1.17443 0.81407 0.78658 0.13475 0.86860 0.83710 0.82181 0.02212 0.08353 0.09505 1.17444 0.81373 0.77620 0.34423 0.79811 0.91864 0.81187 -0.01210 -0.03326 0.00527 1.17423 0.81399 0.71549 0.81899 0.86390 0.90742 0.84159 0.14436 0.17719 0.08049 1.17432 0.81393 0.75499 0.42827 0.88419 0.86170 0.87478 -0.10196 -0.02287 0.00179 1.17439 0.81401 0.75335 0.56680 0.87343 0.88451 0.85174 0.06405 0.17569 0.20038 1.17438 0.81404 0.75269 0.55813 0.91571 0.85628 0.83941 0.17925 0.08452 0.17419 1.17441 0.81412 0.75613 0.52692 0.90395 0.85737 0.84385 0.16001 0.05209 0.14026 1.17441 0.81413 0.75498 0.53470 0.88069 0.87465 0.85093 0.00897 0.15091 0.18081 1.17444 0.81414 0.75863 0.53334 0.89289 0.87187 0.83054 0.10088 0.14984 0.10293 0.51037 0.26294 0.51461 0.25646 0.51817 0.25934 0.51507 0.27888 0.50915 0.28889 0.50981 0.29089 0.51388 0.27184 0.50407 0.24836 0.50982 0.22690 0.51554 0.26719 0.51228 0.30177 0.51213 0.30030 0.51561 0.26853 0.45790 0.17001 0.51235 0.23313 0.51365 0.22291 0.51483 0.24863 0.51507 0.24904 0.51484 0.24736 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O O O N N 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 0.029588 -0.245414 -0.444243 -0.216440 -0.294896 -0.118035 -0.107610 -0.380640 -0.115739 -0.342077 -0.344121 -0.373672 -0.316688 -0.314815 0.361962 0.402875 -0.537636 0.330869 -0.358357 -0.348590 -0.229105 -0.225196 -0.229500 0.226693 0.228930 0.222490 0.206044 0.201958 0.199302 0.214284 0.247570 0.263280 0.217269 0.185950 0.187574 0.215857 0.372092 0.254524 0.263440 0.236540 0.235888 0.237796 0.00000 1.30451439e+00 1.75841331e+00 8.69642615e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3157 4.4694 2.2104 5.9880 -132.4935 -163.0517 -138.8675 11.3514 -4.4039 -3.5042 12.3107 -18.2474 5.9367 11.3514 -4.4039 -3.5042 114.5886 77.2502 120.4962 99.9802 6.9664 32.8719 -15.6222 11.3933 62.4445 9.5304 -8393.4697 -3580.0849 -1197.9993 265.7962 74.3718 -216.0211 -307.5639 327.6168 -327.8771 -2160.5512 -1583.4598 -733.8214 -66.4401 202.9512 -103.2257 0 -1490.0871988 6.502E-9 1.897E-5 9.1527108,-13.5665048,4.413794,8.439516,-3.274181,-2.605305 C01 [X(C16H19Cl1N2O4)] 1.3045144 1.7584133 0.8696426 @ 0.000002860 -0.000010985 0.000000890 -0.000003813 0.000000614 -0.000003980 0.000014077 0.000023713 0.000019089 0.000033595 0.000036321 0.000010868 -0.000030015 -0.000020863 -0.000001416 0.000000981 -0.000004868 0.000040760 -0.000012545 -0.000090052 0.000025182 -0.000010182 -0.000004466 -0.000024837 -0.000024655 -0.000052261 0.000008356 -0.000011593 0.000006111 -0.000000593 -0.000008015 -0.000006584 -0.000024034 0.000042633 0.000071396 -0.000013076 0.000011421 0.000006147 0.000002640 0.000006482 0.000000805 -0.000011438 0.000001495 0.000023673 0.000034173 -0.000045140 -0.000065947 0.000008138 0.000025710 0.000053179 0.000011463 0.000018375 0.000028171 -0.000019226 -0.000022598 -0.000005608 0.000002621 0.000007807 -0.000012844 -0.000017360 0.000004057 0.000005668 -0.000006094 0.000002577 0.000000874 -0.000007717 0.000005383 -0.000004149 -0.000013546 -0.000006424 0.000002341 0.000007579 -0.000005927 -0.000001942 0.000005464 -0.000006810 0.000010646 0.000004037 0.000002612 0.000004510 0.000007717 0.000003793 -0.000001216 0.000003495 0.000004873 0.000001864 0.000004740 -0.000000214 -0.000006948 -0.000000130 -0.000002925 0.000003494 0.000000596 -0.000001539 0.000002369 -0.000007203 0.000000715 0.000005242 -0.000000326 -0.000001240 0.000004352 -0.000005903 0.000007493 0.000010635 -0.000003802 -0.000001074 -0.000001246 -0.000003610 0.000003797 0.000007205 0.000014434 -0.000001283 -0.000020743 -0.000006934 -0.000005901 0.000007044 -0.000005140 -0.000000338 -0.000009404 -0.000010263 0.000001738 0.000004520 -0.000010752 -0.000000244 -0.000000769 -0.000014863 319.63519999999977 AuxInfo=1/0/N:23,21,22,19,20,10,11,13,14,8,12,18,9,17,16,15,1,6,7,3,5,2,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,21.1/rA:42ClOOOO1NNCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s3s8;s6;s6;s7s9;s2s10;s2s11;s5s7;s4;s1s15s16;s16;s18;s18;s19;s20;s21s22;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000132660 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H19ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.63519999999977 0 1 AuxInfo=1/0/N:23,21,22,19,20,10,11,13,14,8,12,18,9,17,16,15,1,6,7,3,5,2,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,21.1/rA:42ClOOOO1NNCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s3s8;s6;s6;s7s9;s2s10;s2s11;s5s7;s4;s1s15s16;s16;s18;s18;s19;s20;s21s22;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5618.inp" -scrdir="/scratch/" chk=000132660-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 000132660 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 35 16 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000309 0.000073 0.067049 0.026381 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.192703e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2075.3201460748 276 640 276 89 89 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.63519999999977 AuxInfo=1/0/N:23,21,22,19,20,10,11,13,14,8,12,18,9,17,16,15,1,6,7,3,5,2,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,21.1/rA:42ClOOOO1NNCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s3s8;s6;s6;s7s9;s2s10;s2s11;s5s7;s4;s1s15s16;s16;s18;s18;s19;s20;s21s22;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.074967 0.000000 5.915184 6.647350 0.000000 4.025516 6.231421 4.587995 0.000000 3.251020 7.462863 2.720348 3.578178 0.000000 6.796806 2.906866 3.795253 4.202850 4.674423 0.000000 3.968081 6.051956 3.159730 1.462041 2.372727 3.516107 0.000000 6.086519 4.322462 2.484360 4.144658 3.503630 1.483693 3.018383 0.000000 6.018140 5.340168 1.453603 3.798896 3.168820 2.519012 2.530336 1.549662 0.000000 8.251066 2.483537 4.452871 5.478144 5.916342 1.487426 4.800041 2.476632 3.243138 0.000000 6.765514 2.485087 4.936667 4.577182 5.192570 1.486947 4.152734 2.485198 3.796697 2.436247 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3.439774 1.095106 2.180525 9.558877 8.152512 8.833097 9.196143 9.848037 8.729321 7.076758 6.448530 7.241792 9.513252 7.772598 6.336404 7.545125 9.075914 5.017636 2.498714 4.347100 0.000000 6.859486 10.363138 10.654120 6.118120 8.934576 9.602996 7.504770 9.955265 9.896738 10.803067 9.280769 8.535720 10.650802 9.116994 7.729506 5.400682 6.484932 3.936325 3.443215 3.440650 2.181053 2.181913 1.095289 11.032722 9.420772 10.562058 11.165438 11.667626 10.197495 8.447760 8.268092 8.791521 11.656300 9.963615 8.243837 9.166489 10.189678 4.340760 4.344642 2.513057 2.514368 0.000000 C16H19ClN2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.63519999999977 AuxInfo=1/0/N:23,21,22,19,20,10,11,13,14,8,12,18,9,17,16,15,1,6,7,3,5,2,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,21.1/rA:42ClOOOO1NNCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s3s8;s6;s6;s7s9;s2s10;s2s11;s5s7;s4;s1s15s16;s16;s18;s18;s19;s20;s21s22;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3111395 0.1368049 0.1065203 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= 16290 NPrTT= 82349 LenC2= 13701 LenP2D= 42329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.59D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 265 265 265 265 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1489.70856608826 -1488.18939271533 1.519173372926 -1489.48878512273 -1.299392407395 -1490.03208281824 -0.543297695507 -1490.04813503815 -0.016052219910 -1490.08466221246 -0.036527174318 -1490.08564034060 -0.000978128140 -1490.08671407378 -0.001073733174 -1490.08685656832 -0.000142494541 -1490.08687541020 -0.000018841879 -1490.08687874218 -0.000003331984 -1490.08717712272 -0.000298380535 -1490.08717751583 -0.000000393115 -1490.08717757685 -0.000000061015 -1490.08717792333 -0.000000346485 -1490.08717794165 -0.000000018324 -1490.08717794366 -0.000000002005 -1490.08717794404 -0.000000000377 -1490.08717794407 -0.000000000039 -1490.08717794410 -0.000000000023 -1490.08717794 20 1.483949834687e+03 -7.647412771311e+03 2.598055612605e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271982. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 4.99D+02 1.23D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 2.79D+02 3.52D+00. 126 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.24D+00 9.78D-02. 126 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 7.60D-04 1.97D-03. 90 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.76D-07 2.97D-05. 12 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 1.52D-11 2.65D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.98D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 608 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.199 -42.261 238.330 -26.673 -24.790 147.549 425.122 -79.077 486.356 -62.128 -96.478 270.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4474S 2017-07-13T08:35:32.000+02:00 -100.73627 -18.88102 -18.76245 -18.76126 -18.73527 -14.11078 -14.00095 -10.03269 -10.01530 -9.98835 -9.96031 -9.95786 -9.95610 -9.94313 -9.94209 -9.93407 -9.93402 -9.93289 -9.93158 -9.93121 -9.92699 -9.92620 -9.92273 -9.21493 -7.04137 -7.02657 -7.02617 -1.07487 -0.96596 -0.93475 -0.91244 -0.85038 -0.84312 -0.82631 -0.80356 -0.74699 -0.72681 -0.70262 -0.70175 -0.69276 -0.65950 -0.61320 -0.60189 -0.59031 -0.58331 -0.56226 -0.55304 -0.52580 -0.50748 -0.49942 -0.47676 -0.46905 -0.45325 -0.44862 -0.43885 -0.43481 -0.42764 -0.42481 -0.42363 -0.41783 -0.41113 -0.40015 -0.39777 -0.39489 -0.38180 -0.37876 -0.37496 -0.36421 -0.36094 -0.35177 -0.35015 -0.34212 -0.33927 -0.32893 -0.32796 -0.32365 -0.31838 -0.30598 -0.29248 -0.27951 -0.27531 -0.25939 -0.25261 -0.23255 -0.23149 -0.22407 -0.21272 -0.20374 -0.17585 -0.10798 -0.06242 -0.04937 -0.03642 -0.03119 0.01420 0.04463 0.06998 0.07382 0.08028 0.08352 0.08657 0.09087 0.09411 0.09938 0.10937 0.11119 0.11379 0.11988 0.12613 0.13175 0.13322 0.14261 0.14466 0.14806 0.14942 0.15626 0.15934 0.16916 0.17162 0.17709 0.18180 0.18692 0.19118 0.19631 0.20062 0.20287 0.20645 0.21214 0.21618 0.22670 0.23143 0.23502 0.24157 0.25060 0.25438 0.26124 0.27159 0.27630 0.28653 0.28986 0.29666 0.30281 0.30778 0.30876 0.31704 0.32202 0.32690 0.33198 0.34088 0.34092 0.34450 0.35313 0.36072 0.36517 0.36800 0.37119 0.37486 0.37682 0.37947 0.38529 0.39293 0.39764 0.40125 0.41141 0.41817 0.43290 0.43307 0.43938 0.44545 0.45782 0.46706 0.47500 0.47646 0.48757 0.49500 0.50300 0.51219 0.52297 0.55728 0.56027 0.57423 0.59913 0.60474 0.63558 0.63665 0.64114 0.65084 0.67150 0.67800 0.68611 0.69298 0.70043 0.73139 0.73510 0.74403 0.75810 0.78474 0.79678 0.81537 0.81955 0.84489 0.85762 0.87016 0.88234 0.88915 0.89912 0.90396 0.91238 0.91995 0.92049 0.92440 0.94440 0.96552 0.97292 0.98681 0.99317 1.00047 1.00943 1.02634 1.05153 1.05994 1.06288 1.07693 1.10175 1.11378 1.12081 1.12387 1.13643 1.13977 1.15895 1.18005 1.18542 1.19050 1.21153 1.22464 1.24041 1.26876 1.28123 1.30734 1.32693 1.38070 1.43398 1.47429 1.48812 1.55815 1.68783 1.70646 1.72738 1.81420 5.85430 5.88055 5.91630 8.87684 22.22917 22.42967 22.45119 22.49233 22.50064 22.52934 22.54836 22.57316 22.57729 22.60703 22.63880 22.64284 22.64968 22.65770 22.70403 22.75286 31.43089 31.53208 41.49519 41.52063 41.54323 41.56949 217.79038 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O O O N N 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 0.029649 -0.245428 -0.444248 -0.216393 -0.294899 -0.117814 -0.107430 -0.381004 -0.115324 -0.341938 -0.344329 -0.374245 -0.316726 -0.314717 0.362032 0.402673 -0.537617 0.330814 -0.358282 -0.348580 -0.229120 -0.225158 -0.229491 0.226713 0.229013 0.222433 0.206005 0.201951 0.199284 0.214348 0.247693 0.263334 0.217267 0.185942 0.187545 0.215850 0.372074 0.254495 0.263434 0.236544 0.235862 0.237787 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O O O N N C C C C C C C C C C C C C C C C 0.029649 -0.245428 -0.072174 -0.216393 -0.294899 -0.117814 -0.107430 0.074722 0.107108 0.066019 0.069303 0.136783 0.086484 0.088678 0.362032 0.402673 -0.537617 0.330814 -0.103787 -0.085145 0.007424 0.010704 0.008296 0.00000 -1.34583526e+00 1.87321557e+00 -4.78516297e-01 2.64199356e+02 -4.22612987e+01 2.38329904e+02 -2.66725742e+01 -2.47896258e+01 1.47549363e+02 -11.3883 -5.2615 -0.0016 -0.0010 0.0011 1.2766 11.3404 15.4799 16.5839 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1693 15.4378 16.0482 23.5317 48.7862 79.0612 86.0358 106.4493 118.8559 159.9296 172.4866 189.7585 217.6237 236.6654 248.2518 273.5660 298.8519 300.9017 314.9347 327.8665 345.0867 351.1383 386.7149 398.4814 418.6768 425.0778 456.0002 468.7100 486.2146 578.0385 580.5531 608.5199 612.4298 615.8201 651.7016 693.6314 700.8639 710.7029 755.7702 770.3982 779.2956 795.3217 807.8698 830.5696 839.7570 853.8880 885.6582 895.0323 932.4132 936.1048 977.7250 985.8120 988.4216 996.1121 1005.1217 1009.2947 1022.9188 1027.3596 1040.3114 1051.6392 1075.9990 1079.6859 1098.6993 1101.7515 1104.9702 1129.9470 1145.7551 1165.1759 1179.2086 1190.5058 1201.4520 1209.6672 1236.7733 1263.0790 1272.5535 1280.8721 1290.7962 1293.7734 1299.5766 1330.3498 1332.8594 1335.9783 1344.5935 1361.3036 1363.6437 1370.5997 1384.6340 1386.6291 1436.2777 1439.0864 1442.6974 1448.0869 1449.8247 1452.3266 1459.6740 1474.8028 1479.9514 1580.0124 1601.9780 1604.8433 1618.1860 2873.0259 2880.4583 2922.8651 2947.9346 2953.1314 2998.3355 3018.1718 3029.9379 3034.1816 3044.2390 3080.8085 3082.7663 3083.9212 3135.4116 3147.0757 3160.7252 3172.3370 3182.3862 3217.5729 5.1191 4.0839 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