Gaussian 09 GINC-KIMIK2133 CBGUSER 000029855 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.2166999999999 0 1 AuxInfo=1/0/N:16,17,18,19,14,15,20,21,5,10,11,3,4,8,9,6,7,12,13,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:47NNCCCC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s5;s5;s6s8;s7s9;s1s6;s2s7;s8;s9;s3;s3;s4;s4;s12s14;s13s15;s3;s4;s5;s5;s10;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4514.inp" -scrdir="/scratch/" chk=000029855.chk nprocshared=8 mem=31GB #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 000029855 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 12 44 45 13 46 47 6 16 17 22 7 18 19 23 8 9 24 25 10 12 11 13 10 14 11 15 26 27 20 21 20 28 21 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1.4122 1.0062 1.0128 1.4122 1.0127 1.0062 1.4941 1.5395 1.5393 1.0903 1.4941 1.5394 1.5394 1.0902 1.4913 1.506 1.0989 1.0989 1.3949 1.3949 1.3949 1.3948 1.3948 1.3949 1.3875 1.3876 1.0871 1.0866 1.3947 1.3949 1.3948 1.0869 1.3948 1.0863 1.0953 1.0957 1.0957 1.0957 1.0955 1.0953 1.0954 1.0956 1.0957 1.0958 1.0955 1.0953 1.0871 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 A84 12 12 44 13 13 46 6 6 6 16 16 17 7 7 7 18 18 19 8 8 8 9 9 24 3 3 10 4 4 11 5 5 10 5 5 11 6 6 8 7 7 9 1 1 6 2 2 7 8 8 20 9 9 21 3 3 3 30 30 31 3 3 3 33 33 34 4 4 4 36 36 37 4 4 4 39 39 40 12 12 14 13 13 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 44 45 45 46 47 47 16 17 22 17 22 22 18 19 23 19 23 23 9 24 25 24 25 25 10 12 12 11 13 13 10 14 14 11 15 15 8 26 26 9 27 27 6 20 20 7 21 21 20 28 28 21 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 14 42 42 15 43 43 124.0721 118.3053 117.6139 118.3058 124.0723 117.6191 112.3756 112.387 112.4746 109.9294 104.5873 104.5386 112.3813 112.3858 112.4758 109.9256 104.5758 104.5476 112.8948 110.0513 110.0895 109.7272 109.768 103.9334 118.8822 121.1215 119.9963 118.8828 121.122 119.9953 120.0279 119.9817 119.9905 119.506 119.4517 121.0423 120.0078 120.6144 119.3778 119.4854 120.7458 119.7688 120.779 119.2251 119.996 120.7837 119.2167 119.9996 120.0017 120.7877 119.2106 119.4771 121.1706 119.3523 112.1023 110.5522 110.7876 107.5322 107.8787 107.8179 110.7807 110.5717 112.1064 107.8255 107.8413 107.5446 112.1002 110.5708 110.7768 107.5424 107.846 107.8347 110.7822 110.5586 112.0922 107.8238 107.8761 107.5385 120.0078 120.7723 119.22 120.0003 120.7808 119.2189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 44 44 45 45 46 46 47 47 16 16 17 17 22 22 6 6 6 17 17 17 22 22 22 6 6 6 16 16 16 22 22 22 18 18 19 19 23 23 7 7 7 19 19 19 23 23 23 7 7 7 18 18 18 23 23 23 9 9 24 24 25 25 8 8 24 24 25 25 3 3 12 12 3 3 10 10 4 4 13 13 4 4 11 11 5 5 14 14 5 5 10 10 5 5 15 15 5 5 11 11 1 1 6 6 2 2 7 7 8 8 28 28 9 9 29 29 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 6 20 6 20 7 21 7 21 10 12 10 12 10 12 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 11 13 11 13 11 13 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 10 14 10 14 10 14 11 15 11 15 11 15 8 26 8 26 1 20 1 20 9 27 9 27 2 21 2 21 6 26 6 26 20 28 20 28 7 27 7 27 21 29 21 29 14 42 14 42 15 43 15 43 12 42 12 42 13 43 13 43 1.1309 -178.9022 -179.9723 -0.0055 -179.9855 0.0013 0.6391 -179.3741 62.3076 -117.6779 -62.3195 117.6951 -179.9786 0.036 -64.8471 175.1865 55.7227 61.1235 -58.8429 -178.3067 172.8561 52.8897 -66.5741 -55.7855 -175.267 64.7346 178.2503 58.7688 -61.2296 66.4859 -52.9956 -172.9939 62.299 -117.6861 -62.3264 117.6884 -179.9972 0.0177 -64.7285 175.2807 55.7908 61.2418 -58.749 -178.2389 172.9775 52.9867 -66.5032 -55.7243 -175.1962 64.8316 178.3078 58.8359 -61.1362 66.5538 -52.9181 -172.8902 89.9901 -90.0097 -147.0408 32.9594 -33.0602 146.94 -89.9937 90.0087 146.857 -33.1405 33.2351 -146.7625 -179.9936 -0.0507 -0.008 179.9349 -0.029 -179.9956 179.9857 0.0191 -179.9922 0.0676 -0.0069 -179.9471 -0.0218 179.9915 179.9932 0.0065 179.9996 0.0561 -0.0005 -179.9441 179.9977 -0.0688 -0.0021 179.9313 -179.9959 -0.0551 0.0017 179.9424 -179.9984 0.0612 0.0041 -179.9364 -179.9889 0.0383 -0.0218 -179.9946 -179.9877 -0.0004 -0.0008 179.9865 0.0132 179.9865 -179.9212 0.052 -0.0045 -179.992 179.937 -0.0505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 282 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 14025 LenP2D= 43780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.47D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00139 0.00241 0.00254 0.00280 0.00324 0.00358 0.00634 0.00840 0.01155 0.01450 0.01544 0.01585 0.01611 0.01684 0.01750 0.01987 0.02081 0.02105 0.02125 0.02149 0.02160 0.02170 0.02174 0.02188 0.02222 0.02260 0.02369 0.02592 0.02951 0.03996 0.04437 0.04727 0.04880 0.05034 0.05324 0.05361 0.05364 0.05414 0.05535 0.05553 0.05589 0.05610 0.05878 0.06043 0.06363 0.10269 0.13955 0.14164 0.15132 0.15250 0.15825 0.15868 0.15930 0.15987 0.15997 0.16000 0.16003 0.16006 0.16014 0.16017 0.16022 0.16032 0.16053 0.16083 0.16095 0.16135 0.16208 0.16247 0.16426 0.16799 0.17505 0.17992 0.19020 0.20873 0.22388 0.22693 0.23015 0.23451 0.24155 0.24596 0.24737 0.25104 0.25711 0.26817 0.28100 0.28472 0.28726 0.28824 0.31264 0.32435 0.33216 0.33770 0.33852 0.33931 0.34031 0.34145 0.34162 0.34173 0.34178 0.34185 0.34202 0.34213 0.34255 0.34280 0.34492 0.34610 0.34871 0.35064 0.35119 0.35158 0.35213 0.35240 0.35458 0.36201 0.36696 0.37409 0.42641 0.42775 0.43341 0.43561 0.43853 0.45011 0.45521 0.45660 0.45917 0.46447 0.46483 0.46618 0.46712 0.46786 0.47461 0.49815 0.51996 0.55744 RFO step: Lambda=-2.64935376D-08. 1 2 3 0.00241649 0.00000202 0.00000000 0.00000196 0.00000164 0.00000164 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A79 A80 A81 A82 A83 A84 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 D114 D115 D116 2.65214 1.91649 1.91913 2.65182 1.91899 1.91633 2.89951 2.92167 2.94517 2.10499 2.89951 2.94520 2.92157 2.10471 2.88870 2.88908 2.09687 2.09725 2.67504 2.70959 2.66825 2.71500 2.67535 2.67828 2.67930 2.67319 2.07274 2.07088 2.69076 2.68625 2.65703 2.07236 2.66281 2.07418 2.08965 2.08953 2.08804 2.08818 2.09141 2.08928 2.08886 2.09143 2.08851 2.08808 2.08965 2.08919 2.07506 2.07471 2.12174 2.09220 2.06099 2.09332 2.12069 2.06227 1.99365 1.93206 1.88307 1.91815 1.85110 1.88045 1.92828 1.99296 1.88529 1.91853 1.88135 1.85246 2.01565 1.91218 1.88807 1.88604 1.90974 1.84471 2.13218 2.09133 2.05929 2.12979 2.09006 2.06277 2.11270 2.11691 2.05310 2.11521 2.11394 2.05354 2.15130 2.07147 2.06039 2.14857 2.07692 2.05766 2.12122 2.08031 2.08164 2.11843 2.08389 2.08084 2.10840 2.08541 2.08935 2.11084 2.08924 2.08310 1.94433 1.92152 1.94705 1.87211 1.88679 1.88951 1.95294 1.93701 1.91668 1.89308 1.87535 1.88653 1.91458 1.93712 1.95272 1.88803 1.87602 1.89322 1.94637 1.92122 1.94445 1.88997 1.88637 1.87300 2.11262 2.07876 2.09181 2.10979 2.08109 2.09230 0.07038 -3.07778 3.07161 -0.07654 -3.07430 0.07521 -0.06115 3.08836 0.39361 -2.77851 -1.78258 1.32848 2.44698 -0.72515 -1.16770 3.04083 0.94262 1.01586 -1.05880 3.12618 3.04390 0.96924 -1.12897 -0.91552 -3.03286 1.16548 -3.13400 1.03185 -1.05300 1.13971 -0.97762 -3.06247 1.76738 -1.33742 -0.40574 2.77266 -2.46190 0.71650 -1.15601 3.04174 0.92431 1.05906 -1.02636 3.13938 3.07084 0.98541 -1.13203 -0.93929 -3.03742 1.17011 -3.11760 1.06746 -1.00819 1.13557 -0.96256 -3.03821 2.29527 -0.87993 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-0.00026 -0.00032 -0.00038 -0.00032 -0.00037 -0.00038 -0.00032 -0.00038 -0.00004 -0.00003 -0.00006 -0.00008 -0.00008 -0.00011 -0.00008 -0.00007 -0.00010 0.00108 0.00084 0.00114 0.00091 0.00112 0.00088 -0.00045 -0.00042 -0.00048 -0.00043 -0.00040 -0.00046 -0.00046 -0.00043 -0.00049 -0.00033 -0.00034 -0.00036 -0.00036 -0.00037 -0.00040 -0.00034 -0.00035 -0.00037 -0.00109 -0.00086 -0.00113 -0.00090 -0.00104 -0.00082 -0.00196 -0.00211 -0.00194 -0.00209 -0.00200 -0.00216 -0.00011 -0.00021 0.00012 0.00002 -0.00035 0.00009 -0.00057 -0.00014 -0.00007 -0.00018 0.00016 0.00006 0.00014 -0.00006 -0.00009 -0.00029 0.00017 0.00027 -0.00005 0.00006 -0.00022 -0.00022 -0.00001 -0.00001 -0.00012 -0.00002 0.00003 0.00013 0.00006 0.00006 -0.00009 -0.00009 0.00051 0.00043 0.00009 0.00000 0.00004 -0.00001 0.00024 0.00019 -0.00002 0.00007 -0.00002 0.00007 -0.00005 0.00000 -0.00005 0.00001 2.65219 1.91652 1.91915 2.65185 1.91902 1.91636 2.89949 2.92164 2.94513 2.10501 2.89946 2.94526 2.92156 2.10476 2.88867 2.88909 2.09687 2.09723 2.67505 2.70957 2.66823 2.71506 2.67536 2.67827 2.67931 2.67315 2.07274 2.07088 2.69074 2.68618 2.65702 2.07237 2.66285 2.07418 2.08964 2.08954 2.08804 2.08819 2.09142 2.08928 2.08887 2.09142 2.08850 2.08810 2.08964 2.08918 2.07505 2.07471 2.12152 2.09204 2.06084 2.09316 2.12050 2.06214 1.99370 1.93193 1.88311 1.91826 1.85106 1.88042 1.92836 1.99301 1.88526 1.91840 1.88137 1.85247 2.01558 1.91221 1.88807 1.88603 1.90974 1.84477 2.13218 2.09132 2.05929 2.12990 2.08997 2.06276 2.11273 2.11689 2.05311 2.11517 2.11398 2.05354 2.15127 2.07147 2.06042 2.14857 2.07692 2.05767 2.12123 2.08028 2.08166 2.11838 2.08392 2.08086 2.10842 2.08540 2.08933 2.11086 2.08927 2.08306 1.94433 1.92150 1.94704 1.87207 1.88680 1.88957 1.95280 1.93704 1.91668 1.89314 1.87540 1.88654 1.91453 1.93706 1.95278 1.88807 1.87600 1.89327 1.94641 1.92121 1.94438 1.88996 1.88636 1.87307 2.11259 2.07879 2.09181 2.10977 2.08115 2.09226 0.07304 -3.07555 3.06974 -0.07884 -3.07233 0.07738 -0.06348 3.08623 0.39393 -2.77843 -1.78233 1.32849 2.44731 -0.72505 -1.16803 3.04057 0.94230 1.01548 -1.05911 3.12581 3.04351 0.96892 -1.12935 -0.91556 -3.03289 1.16542 -3.13409 1.03177 -1.05311 1.13963 -0.97770 -3.06258 1.76845 -1.33658 -0.40459 2.77356 -2.46077 0.71738 -1.15646 3.04133 0.92383 1.05864 -1.02676 3.13893 3.07038 0.98498 -1.13252 -0.93962 -3.03776 1.16975 -3.11796 1.06708 -1.00859 1.13524 -0.96291 -3.03858 2.29418 -0.88080 -1.85506 1.25315 0.14796 -3.02702 -0.84939 2.32689 -2.99725 0.17903 1.28531 -1.82159 3.10853 -0.03922 -0.00283 3.13260 0.02792 -3.10667 3.14002 0.00542 -3.10374 0.02975 0.00184 3.13533 -0.03099 3.10250 -3.13742 -0.00393 3.10601 -0.02945 -0.00338 -3.13884 -3.10225 0.04756 0.00706 -3.12631 -3.10501 0.04461 0.00306 -3.13051 3.10216 -0.03791 -0.00593 3.13719 -3.13664 0.00434 -0.00188 3.13910 3.13480 -0.00303 0.00115 -3.13668 -0.00456 3.13766 3.12880 -0.01217 0.00393 -3.14145 -3.13918 -0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.008798 0.002416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.096267e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 12 44 45 13 46 47 6 16 17 22 7 18 19 23 8 9 24 25 10 12 11 13 10 14 11 15 26 27 20 21 20 28 21 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1.4035 1.0142 1.0156 1.4033 1.0155 1.0141 1.5344 1.5461 1.5585 1.1139 1.5344 1.5585 1.546 1.1138 1.5286 1.5288 1.1096 1.1098 1.4156 1.4339 1.412 1.4367 1.4157 1.4173 1.4178 1.4146 1.0968 1.0959 1.4239 1.4215 1.406 1.0966 1.4091 1.0976 1.1058 1.1057 1.1049 1.105 1.1067 1.1056 1.1054 1.1067 1.1052 1.105 1.1058 1.1056 1.0981 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 A82 A83 A84 12 12 44 13 13 46 6 6 6 16 16 17 7 7 7 18 18 19 8 8 8 9 9 24 3 3 10 4 4 11 5 5 10 5 5 11 6 6 8 7 7 9 1 1 6 2 2 7 8 8 20 9 9 21 3 3 3 30 30 31 3 3 3 33 33 34 4 4 4 36 36 37 4 4 4 39 39 40 12 12 14 13 13 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 44 45 45 46 47 47 16 17 22 17 22 22 18 19 23 19 23 23 9 24 25 24 25 25 10 12 12 11 13 13 10 14 14 11 15 15 8 26 26 9 27 27 6 20 20 7 21 21 20 28 28 21 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 14 42 42 15 43 43 121.5667 119.8743 118.0861 119.9382 121.5064 118.1592 114.2277 110.699 107.8918 109.9021 106.0601 107.7418 110.4824 114.1883 108.0193 109.9234 107.7934 106.1379 115.488 109.5601 108.1783 108.062 109.4202 105.6938 122.1651 119.8242 117.9884 122.028 119.7514 118.1881 121.0491 121.2901 117.6341 121.1924 121.1196 117.6592 123.2605 118.6867 118.0519 123.1042 118.999 117.8953 121.5371 119.1929 119.2689 121.377 119.3983 119.2231 120.8024 119.485 119.7109 120.9422 119.7049 119.3529 111.4021 110.0952 111.5576 107.2641 108.1051 108.2612 111.8949 110.9827 109.8179 108.4656 107.4496 108.0901 109.6974 110.9887 111.8829 108.1762 107.4881 108.4733 111.5191 110.078 111.4088 108.2871 108.0813 107.3152 121.044 119.1043 119.8517 120.8823 119.2374 119.8799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 44 44 45 45 46 46 47 47 16 16 17 17 22 22 6 6 6 17 17 17 22 22 22 6 6 6 16 16 16 22 22 22 18 18 19 19 23 23 7 7 7 19 19 19 23 23 23 7 7 7 18 18 18 23 23 23 9 9 24 24 25 25 8 8 24 24 25 25 3 3 12 12 3 3 10 10 4 4 13 13 4 4 11 11 5 5 14 14 5 5 10 10 5 5 15 15 5 5 11 11 1 1 6 6 2 2 7 7 8 8 28 28 9 9 29 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 12 12 12 12 13 13 13 13 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 6 20 6 20 7 21 7 21 10 12 10 12 10 12 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 11 13 11 13 11 13 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 10 14 10 14 10 14 11 15 11 15 11 15 8 26 8 26 1 20 1 20 9 27 9 27 2 21 2 21 6 26 6 26 20 28 20 28 7 27 7 27 21 29 21 29 14 42 14 42 15 43 15 43 12 42 12 42 13 43 13 4.0323 -176.3435 175.9905 -4.3854 -176.1445 4.309 -3.5034 176.9501 22.5523 -159.1971 -102.1341 76.1165 140.2015 -41.5479 -66.9042 174.2266 54.0082 58.2047 -60.6645 179.1171 174.4024 55.5332 -64.6852 -52.4556 -173.77 66.777 -179.565 59.1205 -60.3325 65.3007 -56.0138 -175.4668 101.2632 -76.6283 -23.247 158.8615 -141.0562 41.0523 -66.2346 174.2791 52.9589 60.68 -58.8064 179.8734 175.9461 56.4598 -64.8605 -53.8173 -174.0315 67.0425 -178.625 61.1608 -57.7653 65.0635 -55.1507 -174.0767 131.5091 -50.4165 -106.2223 71.8521 8.5371 -173.3885 -48.5545 133.4419 -171.619 10.3774 73.7575 -104.2462 178.1121 -2.2351 -0.1692 179.4837 1.6197 -178.0041 179.9427 0.3188 -177.8269 1.7145 0.0962 179.6377 -1.7838 177.7634 -179.7558 -0.2085 177.9518 -1.7031 -0.1908 -179.8457 -177.733 2.7377 0.4049 -179.1244 -177.897 2.5567 0.1735 -179.3728 177.7374 -2.1753 -0.3346 179.7527 -179.7458 0.2241 -0.113 179.8569 179.6085 -0.1731 0.0522 -179.7295 -0.2601 179.7702 179.268 -0.7016 0.2278 -179.9919 -179.8591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:16,17,18,19,14,15,20,21,5,10,11,3,4,8,9,6,7,12,13,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:47NNCCCC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s5;s5;s6s8;s7s9;s1s6;s2s7;s8;s9;s3;s3;s4;s4;s12s14;s13s15;s3;s4;s5;s5;s10;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.489200 0.000000 2.890488 8.744391 0.000000 8.744101 2.890516 7.177300 0.000000 5.693159 5.693234 4.986996 4.987025 0.000000 2.440448 7.914794 1.494118 6.716223 3.781982 0.000000 7.914720 2.440471 6.716392 1.494068 3.782065 5.973900 0.000000 4.201905 6.422108 3.774958 5.664816 1.491268 2.416062 4.548264 0.000000 6.430498 4.187199 5.673075 3.763942 1.506049 4.557526 2.403328 2.497913 0.000000 3.712997 6.957865 2.488273 5.690331 2.500233 1.394909 4.872774 1.394810 3.329295 0.000000 6.957794 3.712971 5.690458 2.488207 2.500329 4.872766 1.394876 3.318974 1.387488 3.648900 0.000000 1.412165 8.349183 2.516413 7.586000 4.281094 1.394853 6.676437 2.789826 5.060945 2.415959 5.645786 0.000000 8.348881 1.412197 7.585966 2.516311 4.281138 6.676237 1.394780 5.051695 2.775090 5.645639 2.415856 7.135700 0.000000 3.700445 6.950341 4.283589 6.672989 2.499694 2.789658 5.438130 1.394860 3.328896 2.415809 4.375636 2.415929 5.644900 0.000000 6.950193 3.700474 6.673027 4.283583 2.499725 5.438030 2.789702 3.318459 1.387589 4.375561 2.415809 5.644922 2.415983 3.647600 0.000000 3.971106 9.613516 1.539469 7.768151 5.374036 2.520632 7.389720 4.375277 6.272529 3.079987 6.241836 3.588551 8.397336 5.066209 7.424947 0.000000 3.970894 8.123033 1.539304 6.352027 5.374414 2.520661 6.161658 4.375586 5.688078 3.080213 5.366242 3.588700 7.115948 5.066477 6.706030 2.520896 0.000000 8.122279 3.971206 6.351589 1.539434 5.374091 6.161035 2.520644 5.682758 4.366800 5.365688 3.079946 7.115564 3.588564 6.705598 5.066266 7.006486 5.291100 0.000000 9.613550 3.970961 7.768381 1.539417 5.374501 7.389876 2.520695 6.262988 4.367151 6.242055 3.080261 8.397666 3.588629 7.425285 5.066535 8.077700 7.007057 2.520900 0.000000 2.421321 7.908065 3.793397 7.566701 3.781510 2.415809 6.443239 2.415960 4.557111 2.789514 5.438227 1.394740 6.675493 1.394826 4.871384 4.746963 4.747089 7.357403 8.413096 0.000000 7.907906 2.421379 7.566820 3.793474 3.781582 6.443178 2.415926 4.547778 2.403281 5.438206 2.789559 6.675578 1.394896 4.871405 1.394836 8.412874 7.357949 4.747083 4.747258 5.972400 0.000000 2.433006 9.547835 1.090281 8.103094 5.897118 2.160222 7.637375 4.574365 6.584697 3.412969 6.665275 2.638449 8.429629 4.818539 7.482235 2.098603 2.097801 7.206008 8.772965 4.029459 8.359786 0.000000 9.547740 2.433083 8.103270 1.090166 5.897068 7.637343 2.160103 6.576667 4.561711 6.665220 3.412811 8.429842 2.638351 7.482275 4.818496 8.772851 7.206669 2.098335 2.097940 8.359814 4.029520 8.982900 0.000000 6.154162 6.148764 5.803431 5.799112 1.098935 4.505896 4.501288 2.134317 2.143161 3.346726 3.342959 4.770671 4.765478 2.648041 2.643218 6.123189 6.350586 6.347359 6.119039 4.014196 4.009002 6.647639 6.642801 0.000000 6.160661 6.155369 4.997749 4.992823 1.098888 4.016030 4.010936 2.134761 2.143643 2.649981 2.645305 4.771682 4.766546 3.346351 3.342601 5.089640 5.361609 5.357888 5.084656 4.505915 4.501403 5.992731 5.987444 1.731122 0.000000 4.598363 6.857662 2.696096 5.181181 2.696389 2.161519 4.578888 2.148276 3.384863 1.087135 3.336832 3.405270 5.572945 3.396816 4.635415 2.945429 2.946455 4.807267 5.541658 3.876603 5.596275 3.762069 6.217180 3.663750 2.450345 0.000000 6.856015 4.599175 5.180236 2.698130 2.693919 4.577301 2.162413 3.373305 2.145428 3.334948 1.086584 5.571312 3.405516 4.633205 3.395377 5.540353 4.807464 2.948365 2.947933 5.594215 3.876075 6.216222 3.763883 3.658702 2.444101 2.726001 0.000000 4.565859 6.861455 5.370435 6.977248 2.720067 3.876450 5.616186 2.163076 3.407853 3.406031 4.657065 3.395462 5.590624 1.086868 3.356273 6.117308 6.118074 7.214785 7.730204 2.146273 4.595248 5.884664 7.711108 2.473483 3.686078 4.300126 5.099771 0.000000 6.859461 4.566934 6.974965 5.369913 2.717346 5.613771 3.875991 3.395920 2.160081 4.654482 3.404590 5.588551 3.396038 3.354077 1.086339 7.727284 7.213104 6.117011 6.116881 4.593354 2.147371 7.708890 5.884588 2.466892 3.680851 5.099508 4.296558 2.762501 0.000000 4.763754 9.127417 2.199638 7.119394 4.881228 2.845872 6.801438 4.150092 5.763204 2.880947 5.622167 4.101434 7.899539 5.093680 7.017539 1.095262 2.799547 6.452398 7.266425 5.073901 7.993506 3.037059 8.161140 5.666660 4.412350 2.399513 4.813671 6.095997 7.401392 0.000000 4.592473 10.366581 2.180532 8.371648 6.409860 3.464213 8.147237 5.434671 7.231304 4.102303 7.074082 4.458682 9.210327 6.116680 8.403295 1.095659 2.758088 7.467649 8.644496 5.708387 9.324667 2.386187 9.351947 7.191997 6.081206 3.871067 6.308940 7.179347 8.755629 1.767220 0.000000 3.824769 10.221960 2.183518 8.528404 5.516312 2.756730 8.010630 4.471464 6.609325 3.374349 6.777913 3.524240 8.943811 4.981400 7.704257 1.095677 3.481980 7.888329 8.814515 4.585601 8.808215 2.481145 9.550895 6.100378 5.253173 3.449516 6.140903 5.977896 7.865821 1.771143 1.770779 0.000000 3.824240 7.685102 2.183338 6.194644 5.517843 2.757182 5.964532 4.472766 5.628336 3.375436 5.336641 3.524725 6.770149 4.982505 6.473416 3.482011 1.095746 5.096400 7.067347 4.586222 6.999994 2.479587 6.943529 6.488569 5.700167 3.451817 4.968351 5.979906 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AuxInfo=1/0/N:16,17,18,19,14,15,20,21,5,10,11,3,4,8,9,6,7,12,13,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:47NNCCCC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s5;s5;s6s8;s7s9;s1s6;s2s7;s8;s9;s3;s3;s4;s4;s12s14;s13s15;s3;s4;s5;s5;s10;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.913371 0.000000 2.934348 10.029903 0.000000 8.095920 2.932096 8.058502 0.000000 5.797121 5.797277 5.143270 5.142482 0.000000 2.476029 8.754320 1.534354 6.995258 3.885627 0.000000 7.715073 2.476453 7.612709 1.534356 3.884092 6.408689 0.000000 4.269037 6.623136 3.900668 5.467385 1.528635 2.491264 4.476996 0.000000 6.621172 4.268981 6.275195 3.897529 1.528836 4.967357 2.488106 2.585617 0.000000 3.742374 7.751304 2.582757 6.227785 2.563872 1.415569 5.445134 1.415735 3.755205 0.000000 6.612203 3.741611 6.319427 2.577953 2.567653 5.100125 1.411977 3.113117 1.417823 4.059598 0.000000 1.403452 8.751783 2.568755 7.065761 4.394188 1.433851 6.530051 2.866107 5.260040 2.442300 5.345938 0.000000 8.729972 1.403285 8.733437 2.570262 4.394385 7.443801 1.436716 5.252097 2.866080 6.392099 2.444245 7.508488 0.000000 3.732686 6.639239 4.384284 5.564396 2.568243 2.850380 4.661656 1.417285 3.127786 2.423701 3.511180 2.463600 5.362626 0.000000 7.767561 3.734086 7.585562 4.380308 2.563954 6.236170 2.846530 3.765879 1.414590 5.023678 2.423503 6.423265 2.462207 4.091728 0.000000 4.414861 10.467571 1.546081 8.619645 5.278750 2.586807 8.072978 4.376576 6.548237 2.973821 6.731225 3.888409 9.135422 5.225777 7.814131 0.000000 3.337457 10.152902 1.558517 7.835456 5.949274 2.544342 7.688783 4.729045 6.827107 3.514937 6.543677 3.260871 8.957579 5.121595 8.213875 2.541626 0.000000 8.017383 3.342585 8.516007 1.558532 5.934093 7.384170 2.541028 5.999729 4.714302 6.832218 3.499698 7.152731 3.262535 5.722848 5.109779 9.309481 8.234197 0.000000 7.625133 4.410495 7.273324 1.546030 5.281722 6.442330 2.586189 5.383102 4.375645 5.800796 2.970923 6.676599 3.889103 5.659253 5.222318 7.796491 6.829813 2.541927 0.000000 2.438555 7.754708 3.871644 6.387490 3.861315 2.465717 5.728793 2.454905 4.479693 2.794342 4.646798 1.423891 6.548314 1.406042 5.478333 5.032362 4.525407 6.340267 6.300411 0.000000 8.734312 2.438906 8.700882 3.870470 3.862034 7.349968 2.465556 4.946140 2.456915 6.197084 2.797689 7.443165 1.421503 5.107347 1.409101 9.001466 9.167105 4.520944 5.031425 6.422746 0.000000 2.637054 10.888061 1.113911 8.978997 5.906748 2.155273 8.509725 4.586918 7.090202 3.380717 7.215389 2.720995 9.587010 4.852806 8.343834 2.141037 2.174355 9.323145 8.248286 4.105013 9.493182 0.000000 9.195298 2.629204 9.033617 1.113766 5.911925 8.010152 2.156846 6.412613 4.588845 7.171706 3.381085 8.147524 2.720797 6.590910 4.852484 9.498123 8.788261 2.174946 2.141937 7.472995 4.104079 9.987589 0.000000 6.234885 6.232226 5.701134 6.010828 1.109616 4.440033 4.635655 2.168809 2.149541 3.192420 3.451510 4.861952 4.861104 2.953122 2.616638 5.754012 6.699338 6.735284 6.302553 4.241627 4.022861 6.332692 6.729355 0.000000 6.236994 6.233860 5.034439 5.427461 1.109819 4.030143 4.266601 2.151036 2.167335 2.615306 2.963888 4.852873 4.856934 3.454412 3.177622 4.875493 5.807213 6.432321 5.353404 4.605155 4.402188 5.895107 6.102351 1.768945 0.000000 4.635337 8.015052 2.779711 6.499341 2.741552 2.167376 5.711968 2.160530 3.995664 1.096845 4.324631 3.435638 6.652355 3.412756 5.247528 2.586199 3.676533 7.312710 5.962783 3.891141 6.438238 3.691743 7.344356 3.365035 2.328379 0.000000 5.923264 4.635480 5.483807 2.778340 2.743857 4.380886 2.166765 2.842873 2.159860 3.473350 1.095863 4.712959 3.438612 3.332153 3.410039 5.955458 5.555072 3.656692 2.590698 4.246991 3.893468 6.424232 3.698713 3.796080 2.973599 3.738115 0.000000 4.606987 5.986016 5.480676 5.318436 2.773881 3.946950 4.309513 2.177460 2.898122 3.422015 3.371781 3.452878 4.775362 1.096646 3.547444 6.292883 6.173763 5.346130 5.710261 2.169798 4.435957 5.929127 6.300807 2.981604 3.828054 4.322286 3.504573 0.000000 8.069510 4.606924 7.866705 5.477748 2.771845 6.520344 3.944085 4.041456 2.178209 5.289829 3.424517 6.721275 3.450053 4.383538 1.097606 7.999675 8.671611 6.164426 6.290634 5.774570 2.169468 8.547405 5.928254 2.363548 3.373282 5.480131 4.322372 3.826965 0.000000 5.050270 9.875014 2.204742 7.993183 4.916717 2.922339 7.484094 4.239444 6.086089 2.887017 6.181605 4.330951 8.569336 5.283773 7.372185 1.105794 2.787237 8.822971 7.107482 5.320010 8.500273 3.081697 8.798912 5.509712 4.340152 2.192433 5.390534 6.303062 7.630073 0.000000 4.980017 11.492401 2.188094 9.539190 6.375067 3.529670 9.076388 5.473816 7.630903 4.066102 7.760404 4.709587 10.177023 6.272173 8.904887 1.105734 2.787347 10.224117 8.615771 5.959832 10.080114 2.440787 10.401985 6.841425 5.927259 3.662639 6.939395 7.351248 9.091473 1.780779 0.000000 4.699813 10.575638 2.206053 8.993036 5.060230 2.826504 8.270820 4.271635 6.467033 2.993075 6.880023 4.070896 9.202737 5.157003 7.621026 1.104942 3.518311 9.704388 8.322280 5.075672 8.897505 2.523853 9.865202 5.331130 4.673557 2.579807 6.244244 6.176015 7.655979 1.789715 1.791432 0.000000 2.767794 10.039673 2.221367 7.662219 6.219912 2.762708 7.620222 4.883383 6.954405 3.881045 6.567786 2.973366 8.903435 4.978708 8.322440 3.518537 1.105019 7.855760 6.704168 4.174799 9.192368 2.569822 8.662598 6.988075 6.253820 4.300092 5.578349 5.970465 8.836144 3.811146 3.808361 4.390239 0.000000 4.064243 11.193360 2.211133 8.814335 6.946804 3.508913 8.722116 5.766431 7.870693 4.485487 7.588253 4.215088 10.007471 6.192113 9.259239 2.791986 1.106727 9.232334 7.723132 5.545402 10.225138 2.496266 9.734375 7.666117 6.720070 4.507604 6.584903 7.255191 9.695039 3.124484 2.580641 3.818815 1.794608 0.000000 4.097729 9.495402 2.195378 7.091711 5.596569 2.844929 7.021208 4.561311 6.345026 3.406791 5.931224 3.729304 8.334764 5.131474 7.756010 2.783575 1.105598 7.625010 5.984662 4.791204 8.634084 3.094040 7.982505 6.460672 5.340412 3.390825 4.896353 6.134085 8.297032 2.572012 3.144239 3.799119 1.782165 1.790830 0.000000 7.007980 4.099367 7.730927 2.193675 5.567380 6.579282 2.834510 5.378931 4.533743 6.174839 3.380508 6.217176 3.724655 4.939152 5.107989 8.647820 7.457739 1.105378 2.784905 5.400865 4.778435 8.469890 3.093373 6.377816 6.154525 6.775594 3.356095 4.619183 6.114146 8.264987 9.555588 9.052337 6.995980 8.471439 6.951772 0.000000 8.613880 4.072270 9.123417 2.211231 6.931627 8.098556 3.506947 6.927265 5.752628 7.643470 4.470705 7.859333 4.219061 6.653278 6.182193 9.948001 8.670768 1.106737 2.789952 7.144335 5.543445 9.933543 2.499967 7.779049 7.362013 8.098734 4.487670 6.343437 7.247324 9.439605 10.801732 10.432474 8.239318 9.610147 8.028226 1.791635 0.000000 8.577021 2.776665 9.236414 2.221361 6.206723 8.000855 2.761994 6.395681 4.871218 7.389883 3.869422 7.685494 2.976927 6.012495 4.969676 10.030883 9.081712 1.105193 3.518826 6.713015 4.172215 10.003024 2.567514 6.868198 6.808403 7.911253 4.283241 5.444734 5.963810 9.578340 10.991251 10.334812 8.695222 10.112677 8.524437 1.782567 1.794844 0.000000 7.915314 4.691459 7.150542 2.205540 5.066822 6.422090 2.823725 5.342567 4.272498 5.643777 2.992461 6.885034 4.068176 5.886372 5.152947 7.457757 6.759798 3.518187 1.104965 6.627098 5.072344 8.191705 2.526990 6.097496 4.918240 5.602776 2.594638 6.029872 6.171819 6.654852 8.255855 7.965115 6.812537 7.603554 5.823043 3.797175 3.819179 4.389910 0.000000 8.279579 4.974234 7.986018 2.187873 6.378160 7.263412 3.528998 6.407760 5.472695 6.742284 4.062916 7.452515 4.709538 6.617799 6.268490 8.548836 7.361359 2.791614 1.105794 7.135855 5.958094 8.947079 2.439185 7.404949 6.427930 6.899967 3.666226 6.673976 7.348662 7.853028 9.293485 9.160615 7.169008 8.180421 6.495080 3.153749 2.582949 3.810344 1.791792 0.000000 6.567719 5.049323 6.343472 2.204597 4.917652 5.520831 2.922671 4.724760 4.237502 5.039817 2.883054 5.684054 4.334081 4.909411 5.280539 7.002452 5.860974 2.784103 1.105551 5.386429 5.321227 7.278336 3.081950 5.973860 5.061336 5.317126 2.189325 5.086768 6.302504 6.408948 7.813885 7.570042 5.659865 6.780635 5.084813 2.570223 3.115487 3.810250 1.789266 1.781217 0.000000 2.655864 8.027063 4.746849 6.772707 4.739201 3.457666 6.192049 3.446947 5.165977 3.892414 5.279944 2.180422 6.924705 2.172493 6.013615 6.006219 5.286467 6.475379 6.808008 1.098072 6.829834 4.822352 7.864977 5.032914 5.579234 4.989209 4.965903 2.496166 6.302992 6.357919 6.874153 6.052991 4.757511 6.261318 5.629463 5.470488 7.240149 6.752138 7.275837 7.572679 5.891625 0.000000 9.659869 2.659779 9.695391 4.747344 4.738051 8.322936 3.458838 5.875667 3.448016 7.160293 3.895576 8.377153 2.179581 5.978196 2.175397 9.965216 10.221204 5.285214 6.006195 7.294936 1.097891 10.455005 4.822805 4.703535 5.273499 7.392268 4.991338 5.214696 2.494090 9.480696 11.050427 9.793698 10.246541 11.280491 9.709081 5.619907 6.263318 4.758274 6.050094 6.873429 6.359866 7.632607 0.000000 1.014160 10.711372 2.592662 8.763977 6.403946 2.709063 8.435172 4.893845 7.324168 4.106708 7.294766 2.118583 9.510520 4.572090 8.528072 4.046246 2.888989 8.761540 8.150828 3.368461 9.532259 2.042389 9.846623 6.860394 6.702887 4.833928 6.525343 5.514786 8.822090 4.796042 4.409310 4.427403 2.392713 3.389499 3.835669 7.772821 9.306820 9.390267 8.367150 8.761471 7.083446 3.667655 10.482544 0.000000 1.015558 10.108605 3.948922 8.393814 6.345511 3.389361 8.039913 4.838130 7.050287 4.542907 7.033837 2.102594 8.987635 4.030712 8.101735 5.418871 4.274756 8.133852 8.040512 2.630125 8.997528 3.583839 9.506158 6.721658 6.912006 5.508156 6.422848 4.728169 8.395246 6.057357 5.969915 5.649892 3.572513 4.962506 5.014433 7.076280 8.712262 8.616372 8.444428 8.660074 6.982082 2.408271 9.876700 1.740593 0.000000 10.685892 1.015486 10.830478 3.946675 6.348861 9.518908 3.390945 7.281257 4.841605 8.470541 4.544996 9.503600 2.103039 7.283165 4.036771 11.227105 11.036654 4.278534 5.414672 8.446379 2.633556 11.667612 3.576050 6.637033 6.800828 8.721591 5.510531 6.548712 4.732157 10.645211 12.270223 11.263761 10.941639 12.085369 10.399951 5.015125 4.969420 3.579115 5.642104 5.963479 6.056831 8.686662 2.415983 11.508166 10.855027 0.000000 10.154730 1.014079 10.281163 2.586496 6.401272 9.069802 2.706350 7.106233 4.890530 8.142805 4.101404 9.056840 2.117761 7.106122 4.570988 10.765798 10.251317 2.891834 4.038023 8.122178 3.367791 11.164506 2.030542 6.955490 6.785019 8.404287 4.829928 6.521268 5.513051 10.140859 11.753113 10.971219 10.092181 11.266157 9.546611 3.835850 3.396518 2.398905 4.417017 4.399657 4.790007 8.373534 3.671647 10.926442 10.345363 1.741127 0.000000 0.5237406 0.1426235 0.1334574 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= 253 253 253 253 253 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 13785 LenP2D= 42813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.08D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 254 254 254 254 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -847.462662278155 -847.627147849286 -0.164485571131 -847.933875183750 -0.306727334464 -847.929131427643 0.004743756107 -847.959164373421 -0.030032945778 -847.960057620790 -0.000893247369 -847.960074950852 -0.000017330061 -847.960093397616 -0.000018446765 -847.959890109504 0.000203288112 -847.959890611663 -0.000000502158 -847.959890769096 -0.000000157434 -847.959890922629 -0.000000153532 -847.959890955777 -0.000000033148 -847.959890956622 -0.000000000845 -847.959890956687 -0.000000000065 -847.959890956741 -0.000000000054 -847.959890956726 0.000000000015 -847.959890957 17 8.447117452941e+02 -5.242625053935e+03 1.913915331585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845667. IVT= 228244 IEndB= 228244 NGot= 4160749568 MDV= 3566999494 LenX= 3566999494 LenY= 3566930409 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.08837532e-03 2.82277733e-01 7.47717668e-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 43 44 45 46 47 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004228650 -0.012437356 -0.000655459 -0.004116495 -0.012432076 -0.000803111 -0.001612724 0.021201665 -0.003365898 0.001657847 0.021204536 -0.003245028 0.005718698 -0.003930948 -0.015956036 0.002534260 0.017479707 -0.004121143 -0.001869481 0.018593919 -0.003842818 0.007184081 -0.000744055 -0.010433607 -0.021900328 -0.002596355 -0.020075190 -0.001834408 -0.004914736 0.002066234 0.005647259 -0.001090985 0.003915597 -0.027942003 0.001630088 0.018934044 0.027778709 0.001427087 0.019002743 -0.005665997 -0.006269561 0.005243382 0.009549002 -0.009163611 0.008306225 -0.002450248 -0.000264183 -0.002824727 0.001746736 0.000644763 0.003509819 -0.001709481 0.000638029 0.003431796 0.002375269 -0.000416060 -0.002934589 0.004965413 -0.016111544 0.000614227 -0.004269730 -0.016826006 0.001136426 -0.008455781 -0.004442304 0.006563130 0.008544229 -0.004402626 0.006597257 0.000056382 -0.006540003 0.000063458 0.000068930 0.006293622 -0.002592677 0.001682068 0.005234827 -0.002692994 -0.001843290 0.005212165 -0.002763634 0.003567558 -0.005156741 -0.001914203 -0.003704951 -0.005137028 -0.001968544 0.005541344 -0.000029508 -0.003488772 -0.002920510 0.006591167 0.000919098 -0.003486025 -0.003966308 -0.003685519 0.002655149 -0.002188682 0.005311265 -0.003193797 0.006624541 0.000559631 0.005506431 -0.000027705 -0.003814596 -0.005465863 -0.000032924 -0.003771028 0.003161122 0.006574634 0.000556971 -0.002683220 -0.002172932 0.005331985 0.003458944 -0.003921030 -0.003643754 0.002942863 0.006645310 0.000933500 -0.005519767 -0.000016206 -0.003490849 -0.004336043 -0.004548680 0.003603943 0.004459820 -0.004535646 0.003733790 -0.000797247 0.005855253 -0.000615383 -0.001610670 -0.001697020 0.001438163 0.001598268 -0.001715004 0.001480981 0.000759028 0.005876511 -0.000554106 0.027942003 0.007499612 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -847.981761171239 -847.981894818815 -0.000133647576 -847.981893946366 0.000000872449 -847.982019770239 -0.000125823873 -847.982019870607 -0.000000100368 -847.982020104174 -0.000000233567 -847.982020303739 -0.000000199565 -847.982020306586 -0.000000002847 -847.982020307074 -0.000000000488 -847.982020307161 -0.000000000087 -847.982020307154 0.000000000007 -847.982020307 11 8.433674509405e+02 -5.172762112726e+03 1.879818509760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845667. IVT= 228244 IEndB= 228244 NGot= 4160749568 MDV= 3566999494 LenX= 3566999494 LenY= 3566930409 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= 34453 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.995159 -13.994307 -9.932033 -9.931367 -9.905213 -9.903190 -9.890239 -9.889316 -9.883584 -9.883040 -9.882875 -9.882569 -9.882065 -9.881713 -9.880298 -9.880219 -9.878425 -9.878408 -9.876885 -9.876312 -9.875578 -0.827583 -0.826760 -0.755216 -0.745272 -0.719117 -0.712865 -0.678304 -0.646376 -0.643627 -0.636994 -0.609254 -0.606814 -0.588198 -0.553509 -0.552414 -0.526901 -0.514360 -0.495510 -0.482860 -0.464382 -0.462539 -0.455859 -0.455093 -0.402606 -0.397031 -0.391646 -0.390172 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0.25167 0.24999 1.17434 0.81382 0.74446 0.61704 0.91119 0.91626 0.79727 0.14060 0.20279 0.23696 1.17441 0.81395 0.76119 0.37979 0.83020 0.84522 0.88603 0.03754 0.07061 -0.07173 1.17441 0.81395 0.76159 0.37641 0.81956 0.93342 0.80809 -0.01058 -0.08884 0.14320 1.17438 0.81400 0.74982 0.56261 0.88022 0.82919 0.90618 0.15028 0.24046 0.08510 1.17439 0.81403 0.74910 0.56954 0.90474 0.91126 0.79754 0.13376 0.18847 0.24757 1.17426 0.81429 0.72418 0.70860 0.91717 0.92208 0.86340 0.22339 0.24137 0.13940 1.17428 0.81431 0.72501 0.69134 0.91702 0.85949 0.91900 0.22381 0.13981 0.22966 1.17428 0.81430 0.72494 0.69171 0.92358 0.92031 0.85176 0.24939 0.21758 0.12630 1.17426 0.81429 0.72418 0.70895 0.90481 0.87844 0.91977 0.19349 0.17953 0.23250 1.17431 0.81410 0.74203 0.55187 0.87793 0.84529 0.91207 0.13536 0.20155 0.18386 1.17431 0.81410 0.74141 0.54582 0.91302 0.89107 0.83178 0.16919 0.10439 0.24735 0.51730 0.30252 0.51759 0.30412 0.51184 0.27206 0.51208 0.26978 0.51870 0.24741 0.51700 0.24144 0.51562 0.24467 0.51737 0.25462 0.51156 0.28120 0.51143 0.27437 0.51057 0.26053 0.51153 0.26036 0.51144 0.28164 0.50968 0.26948 0.50945 0.26526 0.51148 0.28220 0.51158 0.26209 0.51064 0.26239 0.51153 0.27551 0.51114 0.27509 0.51611 0.27708 0.51617 0.27763 0.49740 0.19602 0.49699 0.20443 0.49709 0.20516 0.49728 0.19592 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 43 44 45 46 47 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.697256 -0.696458 -0.197784 -0.200399 -0.752743 0.364702 0.372236 0.541647 0.548772 -0.646342 -0.554738 0.272795 0.268784 -0.392234 -0.490381 -0.728131 -0.693722 -0.694151 -0.730222 -0.438385 -0.432435 0.180180 0.178290 0.216094 0.218142 0.233894 0.241561 0.239709 0.228010 0.207241 0.214204 0.228907 0.228114 0.206915 0.220835 0.225282 0.206317 0.226330 0.226967 0.212956 0.213765 0.206813 0.206205 0.306580 0.298585 0.297751 0.306799 0.00000 5.78203996e-02 3.89301368e-01 6.21331401e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1470 0.9895 1.5793 1.8694 -95.0025 -124.5577 -123.6321 -6.9412 -2.0143 0.2295 19.3949 -10.1603 -9.2346 -6.9412 -2.0143 0.2295 44.4245 -76.2654 28.1314 13.5495 -9.4002 65.6047 -48.5733 -22.3794 -4.6721 8.8143 -6967.0675 -1964.7091 -1307.5266 264.3887 -312.6988 562.4354 -68.4913 -375.4125 -116.2703 -1618.6629 -1567.3392 -553.5160 -5.9805 -94.7555 229.8753 0 -847.9820203 6.248E-9 1.218E-5 14.4196344,-7.5539126,-6.8657217,-5.1606333,-1.4975732,0.170658 C01 [X(C19H26N2)] 0.0578204 0.3893014 0.6213314 @ 0.000023044 0.000030809 0.000016046 -0.000004616 -0.000003462 0.000031467 -0.000000692 0.000006276 -0.000029682 -0.000000336 -0.000023105 -0.000004263 -0.000003975 0.000005834 -0.000022684 -0.000010047 -0.000032141 0.000022916 -0.000032668 0.000032902 0.000006444 0.000022085 -0.000020773 0.000018274 -0.000001158 -0.000000071 0.000009354 0.000023142 0.000031972 -0.000005649 0.000014077 0.000000388 -0.000002778 -0.000010425 -0.000026009 -0.000026619 0.000010775 -0.000020386 -0.000022440 -0.000013004 0.000017189 -0.000008200 -0.000008880 0.000013479 -0.000006165 -0.000009572 -0.000014287 0.000003001 0.000003838 -0.000010269 0.000000092 0.000017424 0.000015870 0.000007012 -0.000009587 0.000009636 0.000034780 0.000000988 0.000002711 -0.000003359 0.000016925 0.000018997 0.000016247 0.000001650 0.000005030 0.000000984 0.000001173 0.000007283 -0.000001593 0.000000335 0.000004521 -0.000002411 0.000006783 0.000000121 0.000004522 -0.000006289 -0.000000017 -0.000000771 0.000001086 -0.000000019 -0.000000366 0.000000734 -0.000006736 -0.000004870 0.000005415 0.000000851 0.000001713 -0.000006827 0.000003500 -0.000002197 0.000004253 0.000005705 0.000000039 0.000006594 -0.000000853 0.000000883 -0.000003757 -0.000010562 0.000005638 -0.000000227 0.000000246 0.000000002 -0.000001574 -0.000002505 0.000000322 -0.000006281 -0.000007575 0.000006650 -0.000004581 -0.000002883 -0.000001689 -0.000011756 -0.000004443 0.000007096 -0.000001338 0.000006650 -0.000002658 -0.000002891 -0.000004088 0.000002090 0.000004477 -0.000007137 -0.000009366 -0.000001051 -0.000006886 -0.000005730 -0.000003029 -0.000001101 0.000000037 -0.000006225 -0.000008209 -0.000007353 -0.000011085 -0.000019474 -0.000006397 0.000005592 0.000004622 -0.000015192 0.000001481 0.000008398 -0.000003173 256.2166999999999 AuxInfo=1/0/N:16,17,18,19,14,15,20,21,5,10,11,3,4,8,9,6,7,12,13,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:47NNCCCC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s5;s5;s6s8;s7s9;s1s6;s2s7;s8;s9;s3;s3;s4;s4;s12s14;s13s15;s3;s4;s5;s5;s10;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000029855 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:16,17,18,19,14,15,20,21,5,10,11,3,4,8,9,6,7,12,13,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:47NNCCCC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s5;s5;s6s8;s7s9;s1s6;s2s7;s8;s9;s3;s3;s4;s4;s12s14;s13s15;s3;s4;s5;s5;s10;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15283.inp" -scrdir="/scratch/" chk=000029855-Freq.chk nprocshared=8 mem=31GB #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 000029855 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000248 0.000065 0.075320 0.025260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.439500e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1601.5941122028 262 608 262 77 77 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 47 47 47 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 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:16,17,18,19,14,15,20,21,5,10,11,3,4,8,9,6,7,12,13,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:47NNCCCC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s5;s5;s6s8;s7s9;s1s6;s2s7;s8;s9;s3;s3;s4;s4;s12s14;s13s15;s3;s4;s5;s5;s10;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.913370 0.000000 2.934348 10.029903 0.000000 8.095920 2.932096 8.058502 0.000000 5.797121 5.797277 5.143271 5.142483 0.000000 2.476030 8.754319 1.534354 6.995258 3.885627 0.000000 7.715074 2.476452 7.612710 1.534355 3.884092 6.408689 0.000000 4.269037 6.623135 3.900668 5.467385 1.528635 2.491264 4.476996 0.000000 6.621173 4.268980 6.275196 3.897530 1.528836 4.967357 2.488107 2.585618 0.000000 3.742374 7.751304 2.582757 6.227785 2.563873 1.415568 5.445134 1.415736 3.755205 0.000000 6.612203 3.741611 6.319426 2.577953 2.567653 5.100124 1.411978 3.113116 1.417823 4.059598 0.000000 1.403451 8.751782 2.568756 7.065761 4.394188 1.433852 6.530051 2.866107 5.260040 2.442300 5.345937 0.000000 8.729972 1.403285 8.733436 2.570262 4.394384 7.443800 1.436715 5.252097 2.866079 6.392098 2.444245 7.508488 0.000000 3.732686 6.639238 4.384284 5.564396 2.568243 2.850381 4.661657 1.417286 3.127786 2.423701 3.511179 2.463600 5.362626 0.000000 7.767561 3.734086 7.585562 4.380308 2.563954 6.236170 2.846531 3.765879 1.414590 5.023678 2.423504 6.423265 2.462207 4.091727 0.000000 4.414861 10.467570 1.546081 8.619644 5.278750 2.586806 8.072978 4.376575 6.548236 2.973820 6.731224 3.888409 9.135421 5.225777 7.814131 0.000000 3.337457 10.152902 1.558517 7.835456 5.949275 2.544341 7.688783 4.729045 6.827107 3.514936 6.543677 3.260871 8.957578 5.121596 8.213875 2.541626 0.000000 8.017382 3.342585 8.516007 1.558532 5.934093 7.384169 2.541028 5.999729 4.714303 6.832218 3.499698 7.152730 3.262535 5.722847 5.109779 9.309481 8.234197 0.000000 7.625133 4.410495 7.273324 1.546030 5.281722 6.442330 2.586189 5.383102 4.375645 5.800796 2.970923 6.676598 3.889103 5.659253 5.222318 7.796491 6.829813 2.541928 0.000000 2.438555 7.754709 3.871644 6.387491 3.861316 2.465717 5.728794 2.454906 4.479694 2.794342 4.646798 1.423891 6.548314 1.406043 5.478333 5.032361 4.525407 6.340267 6.300412 0.000000 8.734312 2.438905 8.700882 3.870470 3.862034 7.349968 2.465556 4.946140 2.456915 6.197085 2.797689 7.443165 1.421502 5.107347 1.409102 9.001466 9.167105 4.520943 5.031425 6.422747 0.000000 2.637054 10.888061 1.113911 8.978998 5.906749 2.155274 8.509726 4.586918 7.090203 3.380717 7.215389 2.720996 9.587010 4.852807 8.343834 2.141037 2.174355 9.323145 8.248286 4.105014 9.493182 0.000000 9.195297 2.629203 9.033617 1.113765 5.911925 8.010152 2.156845 6.412613 4.588845 7.171706 3.381085 8.147523 2.720797 6.590909 4.852485 9.498122 8.788261 2.174946 2.141937 7.472995 4.104079 9.987589 0.000000 6.234885 6.232225 5.701135 6.010828 1.109616 4.440033 4.635656 2.168809 2.149540 3.192421 3.451509 4.861952 4.861104 2.953123 2.616637 5.754012 6.699339 6.735284 6.302553 4.241628 4.022861 6.332693 6.729355 0.000000 6.236994 6.233860 5.034439 5.427461 1.109819 4.030143 4.266601 2.151036 2.167335 2.615306 2.963888 4.852873 4.856934 3.454412 3.177622 4.875492 5.807213 6.432322 5.353404 4.605156 4.402189 5.895108 6.102351 1.768945 0.000000 4.635337 8.015052 2.779711 6.499341 2.741552 2.167375 5.711969 2.160530 3.995664 1.096845 4.324630 3.435638 6.652355 3.412756 5.247528 2.586198 3.676533 7.312710 5.962783 3.891141 6.438238 3.691744 7.344356 3.365035 2.328379 0.000000 5.923264 4.635479 5.483808 2.778340 2.743858 4.380886 2.166766 2.842873 2.159861 3.473351 1.095863 4.712959 3.438611 3.332153 3.410039 5.955457 5.555073 3.656692 2.590698 4.246992 3.893468 6.424232 3.698713 3.796081 2.973599 3.738115 0.000000 4.606986 5.986015 5.480676 5.318436 2.773881 3.946950 4.309513 2.177460 2.898122 3.422014 3.371780 3.452878 4.775362 1.096646 3.547443 6.292882 6.173762 5.346130 5.710261 2.169798 4.435957 5.929128 6.300807 2.981604 3.828054 4.322285 3.504573 0.000000 8.069510 4.606924 7.866705 5.477748 2.771845 6.520344 3.944086 4.041455 2.178209 5.289829 3.424516 6.721275 3.450053 4.383537 1.097605 7.999675 8.671610 6.164426 6.290634 5.774570 2.169468 8.547405 5.928254 2.363547 3.373282 5.480131 4.322372 3.826964 0.000000 5.050271 9.875013 2.204742 7.993183 4.916717 2.922339 7.484095 4.239444 6.086089 2.887017 6.181605 4.330952 8.569336 5.283773 7.372186 1.105794 2.787238 8.822971 7.107482 5.320011 8.500273 3.081698 8.798912 5.509713 4.340152 2.192433 5.390534 6.303062 7.630073 0.000000 4.980017 11.492401 2.188094 9.539191 6.375067 3.529670 9.076388 5.473816 7.630903 4.066101 7.760404 4.709588 10.177022 6.272174 8.904887 1.105734 2.787348 10.224117 8.615771 5.959832 10.080114 2.440787 10.401985 6.841425 5.927258 3.662639 6.939395 7.351247 9.091473 1.780779 0.000000 4.699813 10.575638 2.206054 8.993037 5.060231 2.826504 8.270821 4.271636 6.467033 2.993075 6.880023 4.070897 9.202736 5.157004 7.621027 1.104942 3.518312 9.704388 8.322280 5.075673 8.897505 2.523854 9.865202 5.331130 4.673557 2.579807 6.244245 6.176014 7.655978 1.789715 1.791432 0.000000 2.767794 10.039673 2.221367 7.662219 6.219913 2.762708 7.620222 4.883383 6.954406 3.881044 6.567786 2.973366 8.903435 4.978708 8.322440 3.518537 1.105019 7.855760 6.704168 4.174799 9.192368 2.569822 8.662598 6.988075 6.253820 4.300092 5.578349 5.970465 8.836144 3.811147 3.808362 4.390240 0.000000 4.064242 11.193359 2.211133 8.814335 6.946804 3.508913 8.722117 5.766431 7.870693 4.485486 7.588253 4.215087 10.007471 6.192113 9.259238 2.791986 1.106727 9.232334 7.723132 5.545402 10.225138 2.496265 9.734375 7.666117 6.720069 4.507603 6.584903 7.255190 9.695039 3.124484 2.580641 3.818815 1.794608 0.000000 4.097729 9.495401 2.195378 7.091711 5.596570 2.844928 7.021208 4.561310 6.345026 3.406790 5.931224 3.729304 8.334763 5.131474 7.756010 2.783574 1.105598 7.625010 5.984662 4.791204 8.634084 3.094040 7.982504 6.460672 5.340412 3.390825 4.896353 6.134084 8.297031 2.572012 3.144239 3.799119 1.782165 1.790830 0.000000 7.007980 4.099367 7.730927 2.193675 5.567380 6.579282 2.834510 5.378931 4.533743 6.174839 3.380508 6.217176 3.724654 4.939151 5.107989 8.647819 7.457739 1.105377 2.784905 5.400866 4.778434 8.469890 3.093373 6.377816 6.154526 6.775594 3.356096 4.619183 6.114145 8.264987 9.555588 9.052338 6.995981 8.471439 6.951772 0.000000 8.613880 4.072270 9.123418 2.211231 6.931627 8.098556 3.506947 6.927266 5.752629 7.643471 4.470706 7.859333 4.219062 6.653278 6.182194 9.948000 8.670769 1.106737 2.789952 7.144336 5.543445 9.933543 2.499967 7.779049 7.362014 8.098735 4.487670 6.343437 7.247324 9.439606 10.801732 10.432474 8.239319 9.610147 8.028226 1.791635 0.000000 8.577021 2.776665 9.236415 2.221361 6.206724 8.000855 2.761994 6.395681 4.871218 7.389883 3.869422 7.685493 2.976927 6.012495 4.969676 10.030882 9.081713 1.105193 3.518826 6.713015 4.172215 10.003025 2.567514 6.868198 6.808403 7.911254 4.283241 5.444734 5.963810 9.578341 10.991252 10.334813 8.695222 10.112677 8.524437 1.782567 1.794844 0.000000 7.915314 4.691459 7.150542 2.205540 5.066823 6.422089 2.823725 5.342566 4.272498 5.643777 2.992461 6.885033 4.068175 5.886372 5.152947 7.457757 6.759798 3.518187 1.104965 6.627099 5.072343 8.191706 2.526990 6.097495 4.918240 5.602776 2.594638 6.029871 6.171818 6.654852 8.255855 7.965115 6.812537 7.603554 5.823043 3.797175 3.819179 4.389910 0.000000 8.279579 4.974234 7.986018 2.187873 6.378161 7.263412 3.528998 6.407761 5.472696 6.742284 4.062917 7.452514 4.709538 6.617800 6.268491 8.548835 7.361360 2.791615 1.105794 7.135856 5.958094 8.947079 2.439185 7.404949 6.427930 6.899967 3.666226 6.673976 7.348662 7.853028 9.293485 9.160615 7.169009 8.180422 6.495080 3.153750 2.582950 3.810344 1.791792 0.000000 6.567720 5.049322 6.343473 2.204597 4.917653 5.520830 2.922671 4.724761 4.237502 5.039817 2.883055 5.684054 4.334080 4.909411 5.280539 7.002451 5.860975 2.784103 1.105551 5.386430 5.321227 7.278337 3.081949 5.973860 5.061336 5.317127 2.189325 5.086768 6.302504 6.408948 7.813885 7.570043 5.659866 6.780635 5.084813 2.570224 3.115487 3.810251 1.789266 1.781217 0.000000 2.655864 8.027063 4.746848 6.772707 4.739201 3.457666 6.192050 3.446947 5.165978 3.892414 5.279944 2.180421 6.924705 2.172492 6.013615 6.006218 5.286466 6.475379 6.808008 1.098071 6.829834 4.822352 7.864977 5.032914 5.579235 4.989208 4.965904 2.496166 6.302991 6.357919 6.874152 6.052991 4.757511 6.261318 5.629463 5.470488 7.240150 6.752139 7.275837 7.572680 5.891626 0.000000 9.659869 2.659779 9.695392 4.747344 4.738050 8.322935 3.458838 5.875667 3.448016 7.160294 3.895576 8.377153 2.179581 5.978196 2.175397 9.965216 10.221204 5.285215 6.006195 7.294937 1.097891 10.455005 4.822805 4.703535 5.273499 7.392268 4.991338 5.214696 2.494090 9.480696 11.050427 9.793698 10.246541 11.280491 9.709080 5.619907 6.263318 4.758274 6.050093 6.873429 6.359866 7.632608 0.000000 1.014161 10.711372 2.592662 8.763978 6.403947 2.709064 8.435173 4.893846 7.324169 4.106707 7.294766 2.118584 9.510520 4.572091 8.528072 4.046246 2.888989 8.761540 8.150829 3.368461 9.532259 2.042390 9.846623 6.860394 6.702887 4.833928 6.525344 5.514787 8.822090 4.796043 4.409310 4.427403 2.392713 3.389499 3.835669 7.772822 9.306821 9.390268 8.367150 8.761472 7.083447 3.667654 10.482544 0.000000 1.015558 10.108605 3.948922 8.393814 6.345512 3.389362 8.039914 4.838131 7.050288 4.542907 7.033836 2.102594 8.987634 4.030712 8.101735 5.418870 4.274756 8.133852 8.040512 2.630125 8.997528 3.583840 9.506157 6.721659 6.912007 5.508156 6.422848 4.728169 8.395245 6.057358 5.969915 5.649892 3.572513 4.962506 5.014432 7.076281 8.712262 8.616372 8.444427 8.660075 6.982082 2.408272 9.876700 1.740592 0.000000 10.685893 1.015486 10.830478 3.946675 6.348861 9.518908 3.390944 7.281257 4.841606 8.470541 4.544996 9.503600 2.103039 7.283165 4.036772 11.227105 11.036654 4.278534 5.414672 8.446380 2.633556 11.667613 3.576049 6.637033 6.800829 8.721591 5.510532 6.548712 4.732157 10.645212 12.270223 11.263761 10.941640 12.085369 10.399951 5.015125 4.969420 3.579115 5.642104 5.963479 6.056831 8.686663 2.415984 11.508167 10.855028 0.000000 10.154730 1.014080 10.281164 2.586496 6.401272 9.069802 2.706350 7.106233 4.890530 8.142805 4.101404 9.056839 2.117761 7.106122 4.570988 10.765798 10.251317 2.891834 4.038023 8.122178 3.367790 11.164507 2.030542 6.955490 6.785019 8.404287 4.829928 6.521268 5.513051 10.140859 11.753113 10.971219 10.092181 11.266157 9.546611 3.835850 3.396518 2.398905 4.417017 4.399657 4.790007 8.373534 3.671647 10.926442 10.345362 1.741127 0.000000 C19H26N2 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 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:16,17,18,19,14,15,20,21,5,10,11,3,4,8,9,6,7,12,13,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:47NNCCCC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s5;s5;s6s8;s7s9;s1s6;s2s7;s8;s9;s3;s3;s4;s4;s12s14;s13s15;s3;s4;s5;s5;s10;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5237405 0.1426235 0.1334574 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= 15931 NPrTT= 79920 LenC2= 13785 LenP2D= 42813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.08D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 254 254 254 254 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -847.525535959516 -847.676733743796 -0.151197784280 -847.953077274630 -0.276343530834 -847.946643944074 0.006433330556 -847.980838130149 -0.034194186075 -847.981946158049 -0.001108027899 -847.981963262210 -0.000017104161 -847.981983277188 -0.000020014979 -847.982010277382 -0.000027000193 -847.982010487134 -0.000000209753 -847.982010675094 -0.000000187960 -847.982010742853 -0.000000067759 -847.982010769182 -0.000000026329 -847.982010769562 -0.000000000380 -847.982010769556 0.000000000005 -847.982010769573 -0.000000000016 -847.982010770 16 8.433676394659e+02 -5.172762465749e+03 1.879818703311e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846107. IVT= 228684 IEndB= 228684 NGot= 4160749568 MDV= 3566999054 LenX= 3566999054 LenY= 3566929969 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= 34453 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631101. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 5.08D+02 1.15D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.07D+02 1.92D+00. 141 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 2.40D-01 3.44D-02. 141 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 6.31D-05 4.49D-04. 68 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 6.71D-09 5.81D-06. 4 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 5.19D-13 4.47D-08. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 5.51D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 639 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.545 -20.833 204.283 10.010 5.846 179.861 490.753 -46.692 367.471 19.552 18.366 332.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3395.800S Wed May 3 01:19:36 2017 -13.99515 -13.99431 -9.93203 -9.93137 -9.90521 -9.90319 -9.89024 -9.88932 -9.88358 -9.88303 -9.88286 -9.88257 -9.88205 -9.88171 -9.88029 -9.88022 -9.87842 -9.87841 -9.87688 -9.87631 -9.87558 -0.82758 -0.82676 -0.75521 -0.74527 -0.71912 -0.71286 -0.67830 -0.64637 -0.64363 -0.63699 -0.60925 -0.60681 -0.58820 -0.55351 -0.55241 -0.52690 -0.51436 -0.49551 -0.48286 -0.46438 -0.46254 -0.45585 -0.45509 -0.40261 -0.39703 -0.39165 -0.39017 -0.38519 -0.37791 -0.37277 -0.36772 -0.36200 -0.35933 -0.35278 -0.34725 -0.33255 -0.32927 -0.32711 -0.32063 -0.31391 -0.31343 -0.31105 -0.29813 -0.29527 -0.29013 -0.28817 -0.27932 -0.27361 -0.26943 -0.26513 -0.25038 -0.24108 -0.20156 -0.19800 -0.15739 -0.14965 -0.02013 -0.01064 -0.00185 0.00334 0.05793 0.05913 0.09262 0.09526 0.09902 0.10259 0.10731 0.11407 0.12239 0.12537 0.12578 0.12659 0.13207 0.13374 0.13713 0.15139 0.15685 0.15852 0.16168 0.16842 0.17085 0.17398 0.17692 0.18034 0.18499 0.18822 0.18884 0.19093 0.19455 0.19687 0.20935 0.21366 0.21488 0.21839 0.22339 0.22718 0.23586 0.23717 0.24119 0.25246 0.25974 0.26515 0.27383 0.28214 0.28504 0.28706 0.29331 0.30167 0.30860 0.31539 0.31936 0.32240 0.32981 0.33315 0.33587 0.33922 0.34422 0.35115 0.35436 0.36145 0.36341 0.37819 0.38497 0.38716 0.38959 0.39568 0.39718 0.40009 0.40813 0.41144 0.41221 0.42297 0.43137 0.43379 0.44081 0.44533 0.45367 0.45999 0.46659 0.46948 0.47262 0.47405 0.48152 0.49120 0.49534 0.50381 0.51648 0.53083 0.55111 0.56379 0.56632 0.57180 0.58190 0.58590 0.59224 0.60009 0.61653 0.64234 0.65029 0.66470 0.67888 0.68056 0.69029 0.70432 0.71532 0.72602 0.74728 0.78063 0.78910 0.80773 0.81309 0.83713 0.84929 0.86642 0.90257 0.91537 0.92977 0.94035 0.94704 0.94995 0.97433 0.97796 0.99337 1.00035 1.01452 1.01818 1.03271 1.05336 1.06553 1.06726 1.06837 1.07591 1.08711 1.09476 1.10039 1.10598 1.11401 1.12720 1.14556 1.15085 1.15441 1.15718 1.16641 1.19181 1.20264 1.22296 1.23161 1.23508 1.24877 1.30788 1.31606 1.36957 1.38394 1.40659 1.41438 1.44212 1.46852 1.48017 1.50255 1.51572 22.32984 22.39214 22.56201 22.56731 22.59194 22.60560 22.62027 22.62724 22.64660 22.64887 22.68226 22.68360 22.70840 22.72180 22.73034 22.75911 22.76588 22.82881 22.83309 31.51296 31.51386 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 43 44 45 46 47 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.697165 -0.696388 -0.197815 -0.200458 -0.752689 0.364536 0.372308 0.541738 0.548983 -0.646398 -0.554894 0.272878 0.268661 -0.392370 -0.490348 -0.728056 -0.693660 -0.694173 -0.730223 -0.438377 -0.432526 0.180160 0.178309 0.216057 0.218111 0.233979 0.241667 0.239734 0.227997 0.207225 0.214193 0.228892 0.228111 0.206897 0.220818 0.225284 0.206318 0.226325 0.226971 0.212943 0.213771 0.206814 0.206196 0.306548 0.298571 0.297744 0.306797 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 N N C C C C C C C C C C C C C C C C C C C -0.092047 -0.091847 -0.017655 -0.022149 -0.318521 0.364536 0.372308 0.541738 0.548983 -0.412418 -0.313227 0.272878 0.268661 -0.152636 -0.262351 -0.077746 -0.037834 -0.036245 -0.076537 -0.231563 -0.226329 0.00000 3.04379033e-02 6.35515995e-01 3.68842224e-01 2.89544715e+02 -2.08331250e+01 2.04282597e+02 1.00096881e+01 5.84558447e+00 1.79861349e+02 -6.8820 -4.5703 -0.0002 0.0004 0.0005 3.6197 12.4648 17.7941 35.9206 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0292 17.5390 35.8868 65.4061 74.8226 115.2469 118.1684 129.2196 133.8966 165.6274 191.1020 215.2414 231.3994 252.4662 254.7194 263.0700 272.5624 280.4106 289.1033 291.0139 304.5725 318.8589 326.3267 347.8309 349.3926 375.7739 376.7126 400.8267 403.6888 468.4121 471.6549 484.4508 488.0601 505.3946 512.3510 547.3277 572.1754 596.6952 631.5186 700.2123 710.7616 743.6061 748.8302 780.0640 793.7227 811.4025 820.9129 857.4869 864.7106 887.5985 901.1797 917.4958 920.2708 924.7694 936.3672 937.1169 943.7989 957.6309 960.7272 965.5952 1015.8027 1017.4085 1075.5895 1078.8760 1090.1790 1093.6950 1123.6514 1124.4360 1159.1551 1161.8564 1180.8236 1186.4216 1192.8714 1226.2846 1231.8559 1277.1136 1286.8687 1293.6625 1298.0288 1304.2248 1310.9002 1317.6287 1344.6296 1345.6765 1375.7682 1377.7598 1387.6119 1389.7994 1396.2233 1396.6248 1428.9340 1429.5613 1464.0623 1464.8255 1465.8732 1471.0343 1471.4882 1482.4820 1482.8356 1491.6680 1492.4395 1507.5153 1509.6908 1581.1584 1585.4186 1623.3931 1624.1890 1639.8000 1640.4871 2920.4935 2921.7021 2953.0553 2970.9270 2972.6019 2977.7105 2977.9694 2996.1736 3064.8363 3066.1983 3070.7062 3071.0773 3075.2571 3076.7501 3080.6167 3080.7205 3102.1777 3104.2611 3121.9031 3127.2024 3135.4458 3136.1417 3571.0486 3572.8494 3710.4982 3712.7416 3.9295 3.7609 3.9743 2.9142 2.9669 3.1184 3.0902 4.3985 3.8923 3.1063 2.2689 1.2004 1.2460 2.3912 1.3398 1.5520 1.1252 1.4360 3.3197 1.2680 2.9810 3.0260 2.4226 2.3324 1.8309 1.3171 1.4554 2.3091 2.3031 3.5739 3.1764 3.8551 3.2906 2.8945 3.2774 3.5514 3.4842 3.3883 4.6264 4.5840 4.6374 3.3029 3.3612 3.3840 4.0726 1.5199 1.6636 3.1701 2.9292 1.4144 1.6679 1.2461 1.3123 1.7090 2.0340 1.5422 1.4236 1.4452 1.4949 1.8585 1.5783 1.5603 1.5829 1.6178 2.3292 2.2926 2.1802 2.1910 1.3222 1.2592 1.6333 1.3417 1.8144 1.9505 1.7225 1.4904 1.7506 1.4646 1.4938 2.2639 2.4577 1.7526 1.7007 1.6924 1.2097 1.2088 3.0916 3.0161 1.2723 1.3244 3.5221 3.3182 1.0813 1.0932 1.0533 1.0659 1.0729 1.0575 1.0574 1.0594 1.0579 2.9495 2.8968 6.7935 6.7098 2.2717 2.2510 1.7236 1.7415 1.0819 1.0819 1.0595 1.0350 1.0350 1.0356 1.0357 1.1001 1.1000 1.0999 1.0993 1.0993 1.0998 1.1001 1.0995 1.0998 1.0863 1.0872 1.0896 1.0958 1.0957 1.0907 1.0449 1.0448 1.1033 1.1032 0.0003 0.0007 0.0030 0.0073 0.0098 0.0244 0.0254 0.0433 0.0411 0.0502 0.0488 0.0328 0.0393 0.0898 0.0512 0.0633 0.0493 0.0665 0.1635 0.0633 0.1629 0.1813 0.1520 0.1663 0.1317 0.1096 0.1217 0.2186 0.2211 0.4620 0.4163 0.5331 0.4618 0.4356 0.5069 0.6268 0.6721 0.7108 1.0871 1.3242 1.3803 1.0761 1.1105 1.2132 1.5117 0.5896 0.6605 1.3733 1.2905 0.6565 0.7981 0.6180 0.6548 0.8611 1.0507 0.7980 0.7471 0.7808 0.8130 1.0209 0.9595 0.9516 1.0789 1.1095 1.6310 1.6157 1.6218 1.6322 1.0467 1.0015 1.3418 1.1127 1.5212 1.7282 1.5400 1.4323 1.7081 1.4442 1.4829 2.2689 2.4884 1.7928 1.8116 1.8056 1.3490 1.3520 3.5072 3.4324 1.4614 1.5220 4.2372 3.9953 1.3656 1.3820 1.3335 1.3589 1.3688 1.3693 1.3699 1.3889 1.3884 3.9493 3.8900 10.0067 9.9368 3.5274 3.4986 2.7307 2.7614 5.4370 5.4415 5.4437 5.3824 5.3885 5.4101 5.4116 5.8186 6.0880 6.0929 6.1072 6.1086 6.1284 6.1358 6.1481 6.1499 6.1593 6.1726 6.2570 6.3138 6.3466 6.3206 7.8508 7.8583 8.9498 8.9593 0.1211 0.3244 0.9630 1.2642 0.6483 0.0995 0.0674 0.7109 0.1572 0.3492 0.0627 0.5038 1.4711 21.8433 2.6397 100.3259 32.1243 128.4459 15.3217 180.6198 0.8909 7.4443 6.4655 4.4861 5.4909 16.3128 15.9546 1.1006 0.6262 3.7361 5.3849 4.6329 3.5483 6.8692 3.9891 1.2776 0.3434 6.5147 5.2417 4.7866 1.2638 0.2269 2.6261 4.0949 9.6036 57.5444 29.7758 0.2700 0.3711 9.9271 1.5674 3.3019 3.7138 2.5430 5.4021 2.8962 2.7610 0.3157 1.8117 16.1967 6.1873 2.4679 5.3628 7.8575 9.2086 7.0107 3.0121 8.9241 32.7277 14.7674 10.4648 4.5841 9.5254 0.5822 1.3076 14.9415 11.7586 0.8441 10.9754 7.3924 75.3520 15.5730 36.7051 16.9220 16.4645 16.1988 6.6544 0.8203 15.3254 15.9705 7.8144 21.5987 23.5879 3.4687 6.8638 7.3029 17.2588 9.7675 7.0348 9.3130 11.7577 234.8965 39.8394 1.8501 4.4626 22.2504 3.8825 314.5986 82.2738 41.0806 38.3317 46.3051 38.6420 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