Gaussian 09 GINC-KIMIK2031 CBGUSER 000188536 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.20139999999986 0 1 AuxInfo=1/0/N:14,15,18,17,21,20,19,9,16,6,7,11,13,10,8,5,12,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,12.3,13.3,14.3,15.3,17.3,21.1/rA:44O1NNNCCCC3CC3C3C3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3;;s7;s2s8;s8s9;s1s3s5;s4s8;s6;s6;s4s11;s2;s7;s10;s13;s19s20;s5;s6;s7;s9;s9;s3;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s4;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17320.inp" -scrdir="/scratch/" chk=000188536.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188536 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 20 20 21 12 5 10 17 7 12 27 13 16 42 6 12 22 14 15 23 9 18 24 10 11 13 11 25 26 19 16 20 28 29 30 31 32 33 34 35 36 37 38 39 40 21 41 21 43 44 1.2131 1.5024 1.4567 1.4855 1.4953 1.4246 1.0265 1.3979 1.4128 1.0001 1.548 1.5497 1.1207 1.5334 1.5325 1.1198 1.5557 1.5282 1.1248 1.4191 1.4501 1.44 1.4855 1.1161 1.1078 1.3909 1.3883 1.4123 1.094 1.0955 1.1004 1.0953 1.0962 1.0985 1.0746 1.1033 1.1037 1.1048 1.0964 1.0984 1.0948 1.4167 1.0875 1.3805 1.084 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 7 7 12 13 13 16 2 2 2 6 6 12 5 5 5 14 14 15 3 3 3 9 9 18 10 10 11 7 7 7 11 11 25 2 2 8 8 8 9 1 1 3 4 4 8 6 6 6 28 28 29 6 6 6 31 31 32 4 4 11 2 2 2 35 35 36 7 7 7 38 38 39 10 10 21 13 13 21 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 10 17 17 12 27 27 16 42 42 6 12 22 12 22 22 14 15 23 15 23 23 9 18 24 18 24 24 11 13 13 11 25 26 25 26 26 8 19 19 9 16 16 3 5 5 8 20 20 28 29 30 29 30 30 31 32 33 32 33 33 11 34 34 35 36 37 36 37 37 38 39 40 39 40 40 21 41 41 21 43 43 20 44 44 112.4599 117.0182 113.2681 115.4957 111.5755 115.8229 108.3675 126.1733 125.4479 118.2395 97.214 110.8153 112.1393 107.4758 110.6654 109.4288 110.849 108.7607 110.2696 108.0079 109.4634 109.3504 109.2762 107.5742 112.4954 108.4062 109.6137 136.0582 117.3084 106.6272 114.0021 108.5055 108.9878 109.0949 110.4203 105.4641 117.7526 122.7249 119.5225 128.0898 107.4534 124.4506 121.5213 124.4709 113.98 108.0139 128.9046 123.0811 112.5049 111.0675 111.0594 107.3979 107.8128 106.7348 111.9377 110.8887 111.6208 107.142 107.7489 107.2638 109.5359 121.4247 129.0389 108.693 114.8055 108.3634 108.5397 107.5049 108.702 112.21 110.8256 111.0257 107.3185 107.6191 107.6341 121.4194 120.1043 118.4764 117.1707 120.85 121.979 121.4968 118.4415 120.0615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 D121 D122 D123 10 10 10 17 17 17 5 5 17 17 5 5 5 10 10 10 12 12 12 27 27 27 7 7 27 27 16 16 42 42 13 13 42 42 2 2 2 12 12 12 22 22 22 2 2 6 6 22 22 5 5 5 15 15 15 23 23 23 5 5 5 14 14 14 23 23 23 3 3 3 18 18 18 24 24 24 3 3 3 9 9 9 24 24 24 11 11 13 13 10 10 13 13 10 10 11 11 7 7 25 25 26 26 2 2 8 8 8 8 9 9 4 4 8 8 10 10 41 41 13 13 43 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 19 19 19 19 20 20 20 20 5 5 5 5 5 5 10 10 10 10 17 17 17 17 17 17 7 7 7 7 7 7 12 12 12 12 13 13 13 13 16 16 16 16 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 11 11 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 6 12 22 6 12 22 8 19 8 19 35 36 37 35 36 37 9 18 24 9 18 24 1 5 1 5 8 20 8 20 11 34 11 34 14 15 23 14 15 23 14 15 23 1 3 1 3 1 3 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 25 26 11 25 26 11 25 26 38 39 40 38 39 40 38 39 40 2 19 2 19 9 16 9 16 4 20 4 20 8 16 8 16 8 16 21 41 21 41 4 34 4 34 21 43 21 43 20 44 20 44 19 44 19 44 126.691 -113.3639 2.0203 -6.9886 112.9565 -131.6593 101.3808 -78.627 -123.1527 56.8395 -176.1677 62.0857 -59.6235 50.5119 -71.2347 167.0561 69.8054 -166.6615 -47.7283 -65.2283 58.3048 177.2381 47.5609 -130.6023 -179.332 2.5047 0.4265 -179.3617 179.2509 -0.5373 -0.2356 179.5327 -179.0706 0.6976 168.2282 -69.9399 50.4522 56.3643 178.1962 -61.4117 -65.4744 56.3575 176.7496 -94.2982 83.8025 30.201 -151.6982 150.1983 -31.701 57.3337 177.7605 -63.6207 -64.8458 55.581 174.1998 175.5801 -63.9932 54.6257 -58.7844 -178.3758 62.0894 62.5538 -57.0376 -176.5724 -178.7579 61.6507 -57.8841 57.5108 -64.2692 -178.6324 -64.0992 174.1208 59.7576 174.5203 52.7403 -61.6229 -65.2063 54.7489 174.3158 56.4459 176.4011 -64.032 177.135 -62.9098 56.6571 0.9087 -179.0838 179.8564 -0.136 0.2074 179.3314 -178.8168 0.3072 -179.6895 0.1138 -0.4516 179.3518 -88.0413 92.9721 33.4127 -145.5739 148.8779 -30.1087 -179.7181 0.335 0.274 -179.6729 -0.0509 -179.7962 179.1131 -0.6323 179.5404 -0.254 -0.2192 179.9864 -0.3922 179.7622 179.5556 -0.2901 0.3503 -179.8065 -179.8578 -0.0146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13676 LenP2D= 44128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.34D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00312 0.00335 0.00388 0.00426 0.00493 0.00585 0.01100 0.01292 0.01402 0.01509 0.01606 0.01640 0.01794 0.01929 0.01962 0.02014 0.02086 0.02136 0.02166 0.02231 0.02519 0.02888 0.03381 0.03605 0.03898 0.04321 0.04495 0.04597 0.04705 0.05101 0.05344 0.05466 0.05478 0.05529 0.05547 0.05560 0.05651 0.05693 0.05957 0.07072 0.07391 0.07758 0.08669 0.08802 0.09604 0.11370 0.13650 0.14735 0.14948 0.15297 0.15649 0.15751 0.15910 0.15989 0.15994 0.15998 0.15999 0.16000 0.16001 0.16002 0.16016 0.16022 0.16054 0.16089 0.16183 0.16434 0.16872 0.17445 0.18821 0.20561 0.21976 0.22272 0.22609 0.22942 0.23596 0.24161 0.24439 0.24788 0.24926 0.26354 0.27179 0.28131 0.29193 0.29241 0.29679 0.31263 0.31559 0.31603 0.31866 0.32084 0.32758 0.32851 0.33139 0.33292 0.33396 0.33689 0.33801 0.33861 0.33894 0.34000 0.34102 0.34145 0.34182 0.34269 0.34305 0.34637 0.34859 0.35204 0.35541 0.35855 0.36321 0.36723 0.38623 0.40200 0.40768 0.41624 0.42301 0.43396 0.43449 0.43884 0.46234 0.46706 0.47732 0.48714 0.87377 RFO step: Lambda=-1.63114792D-07. 1 2 0.00080610 0.00000061 0.00000057 0.00000016 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 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 D117 D118 D119 D120 D121 D122 D123 2.40726 2.81860 2.71745 2.78591 2.80179 2.63175 1.93724 2.64158 2.64110 1.92240 2.92144 2.93260 2.09440 2.92335 2.91781 2.09390 2.97833 2.90283 2.08758 2.72685 2.77659 2.73636 2.86040 2.08651 2.09284 2.67451 2.64005 2.66787 2.09395 2.08896 2.08553 2.09402 2.08938 2.08759 2.05775 2.08489 2.09797 2.09452 2.09086 2.08628 2.08812 2.68645 2.07010 2.65922 2.07037 2.07028 2.08357 2.07918 2.08393 2.07913 2.00684 2.03331 1.90448 2.18472 2.19391 1.99936 1.79358 1.86421 1.97582 1.90128 1.92463 1.91870 1.93938 1.87756 1.94294 1.87713 1.90584 1.89647 1.93018 1.85733 1.98335 1.87071 1.92065 2.37322 2.04774 1.86217 1.99147 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0.00063 0.00072 0.00071 0.00026 0.00043 0.00032 0.00049 0.00017 0.00035 0.00044 0.00052 0.00045 0.00032 0.00040 0.00033 0.00034 0.00043 0.00035 -0.00004 -0.00004 -0.00007 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00023 0.00027 0.00024 0.00019 0.00023 0.00020 0.00016 0.00019 0.00016 -0.00013 -0.00014 -0.00013 -0.00016 -0.00017 -0.00016 -0.00010 -0.00010 -0.00010 0.00020 0.00011 0.00007 -0.00002 0.00006 0.00012 0.00018 0.00024 0.00012 -0.00006 0.00002 -0.00016 -0.00031 -0.00038 -0.00035 -0.00042 -0.00034 -0.00041 -0.00007 -0.00004 0.00001 0.00005 -0.00043 -0.00017 -0.00037 -0.00011 -0.00006 -0.00026 0.00016 -0.00003 0.00009 -0.00010 0.00005 -0.00013 -0.00017 0.00002 0.00003 0.00022 -0.00007 -0.00051 0.00019 0.00005 0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00011 0.00005 -0.00003 -0.00012 -0.00010 0.00005 0.00001 -0.00005 0.00005 -0.00007 -0.00005 0.00000 -0.00001 0.00000 -0.00003 -0.00005 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00001 0.00003 -0.00001 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0.00047 0.00024 0.00041 -0.00087 -0.00067 -0.00130 -0.00110 -0.00227 -0.00225 -0.00213 -0.00181 -0.00180 -0.00167 0.00015 0.00018 0.00017 0.00021 0.00025 0.00024 -0.00005 0.00009 -0.00008 0.00006 -0.00085 -0.00020 -0.00013 0.00051 0.00101 0.00032 0.00029 -0.00040 0.00019 0.00030 0.00026 0.00021 0.00031 0.00028 0.00034 0.00044 0.00041 0.00049 0.00033 0.00023 0.00008 0.00013 -0.00002 0.00071 0.00082 0.00062 0.00059 0.00069 0.00049 0.00050 0.00061 0.00041 -0.00021 -0.00024 -0.00034 -0.00008 -0.00011 -0.00021 -0.00001 -0.00005 -0.00015 -0.00006 0.00009 0.00006 -0.00007 0.00008 0.00006 -0.00008 0.00007 0.00004 -0.00014 -0.00010 -0.00016 -0.00021 -0.00017 -0.00023 -0.00016 -0.00012 -0.00018 0.00047 0.00028 0.00062 0.00043 0.00062 0.00034 0.00048 0.00020 0.00029 -0.00032 0.00039 -0.00021 -0.00074 -0.00042 -0.00092 -0.00060 -0.00090 -0.00058 -0.00037 -0.00022 -0.00019 -0.00004 -0.00073 0.00002 -0.00098 -0.00023 -0.00080 -0.00052 -0.00006 0.00022 -0.00020 -0.00010 -0.00034 -0.00025 0.00032 0.00023 0.00004 -0.00006 2.40722 2.81803 2.71770 2.78591 2.80180 2.63176 1.93724 2.64157 2.64109 1.92239 2.92165 2.93269 2.09439 2.92325 2.91766 2.09393 2.97835 2.90281 2.08760 2.72680 2.77652 2.73637 2.86036 2.08654 2.09281 2.67445 2.64008 2.66787 2.09392 2.08898 2.08556 2.09405 2.08938 2.08761 2.05774 2.08482 2.09798 2.09463 2.09085 2.08628 2.08812 2.68649 2.07010 2.65917 2.07037 2.07026 2.08377 2.07921 2.08382 2.07915 2.00687 2.03323 1.90448 2.18471 2.19391 1.99912 1.79383 1.86442 1.97561 1.90133 1.92462 1.91876 1.93944 1.87734 1.94296 1.87715 1.90589 1.89636 1.93020 1.85735 1.98342 1.87073 1.92062 2.37337 2.04759 1.86216 1.99150 1.86751 1.88144 1.94710 1.90866 1.86208 2.16569 2.05562 2.06149 2.28004 1.85481 2.14426 2.13338 2.13499 1.99277 1.87735 2.24170 2.16332 1.93791 1.92804 1.93892 1.87811 1.89555 1.88330 1.93586 1.93008 1.94284 1.87853 1.88312 1.89127 1.92533 2.11531 2.24247 1.90671 1.94408 1.95540 1.87975 1.89526 1.88048 1.94487 1.92634 1.92677 1.89417 1.87919 1.89093 2.14059 2.04954 2.09210 2.04514 2.12113 2.11689 2.10509 2.08539 2.09209 2.45919 -1.67381 0.35230 -0.97054 1.17964 -3.07743 1.74123 -1.43125 -1.11146 1.99924 -2.73617 1.47257 -0.63529 0.11727 -1.95717 2.21815 1.21289 -2.88203 -0.79639 -1.32474 0.86353 2.94917 0.51291 -2.40927 3.04168 0.11951 -0.02729 3.07177 3.12719 -0.05693 0.00881 -3.12025 3.13743 0.00837 3.14136 -0.98291 1.10234 1.09237 -3.03190 -0.94665 -1.05546 1.10345 -3.09448 -1.58636 1.33559 0.57945 -2.78179 2.71436 -0.64688 1.07586 -3.12504 -1.03562 -1.08099 1.00128 3.09071 3.11501 -1.08590 1.00353 -1.13339 3.06699 0.96359 1.01165 -1.07116 3.10864 3.08167 0.99886 -1.10453 1.04944 -1.11306 -3.11021 -1.10733 3.01336 1.01621 3.05000 0.88751 -1.10964 -1.09895 1.00694 3.09694 1.03926 -3.13804 -1.04803 3.13715 -1.04015 1.04986 -0.12658 3.04600 3.02861 -0.08200 -0.11340 3.12512 3.01558 -0.02909 -3.11684 0.06491 0.03462 -3.06682 -1.29495 1.73583 0.82409 -2.42831 2.87978 -0.37262 -3.07030 0.02416 0.04229 3.13675 0.01306 3.14095 -3.04100 0.08689 -3.09472 0.03928 -0.00201 3.13199 0.02252 3.12637 -3.07083 0.03301 -0.04223 3.13726 3.10693 0.00323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000018 0.006079 0.000806 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.720799e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 20 20 21 12 5 10 17 7 12 27 13 16 42 6 12 22 14 15 23 9 18 24 10 11 13 11 25 26 19 16 20 28 29 30 31 32 33 34 35 36 37 38 39 40 21 41 21 43 44 1.2739 1.4915 1.438 1.4742 1.4826 1.3927 1.0251 1.3979 1.3976 1.0173 1.546 1.5519 1.1083 1.547 1.544 1.108 1.5761 1.5361 1.1047 1.443 1.4693 1.448 1.5137 1.1041 1.1075 1.4153 1.3971 1.4118 1.1081 1.1054 1.1036 1.1081 1.1057 1.1047 1.0889 1.1033 1.1102 1.1084 1.1064 1.104 1.105 1.4216 1.0954 1.4072 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 10 7 7 12 13 13 16 2 2 2 6 6 12 5 5 5 14 14 15 3 3 3 9 9 18 10 10 11 7 7 7 11 11 25 2 2 8 8 8 9 1 1 3 4 4 8 6 6 6 28 28 29 6 6 6 31 31 32 4 4 11 2 2 2 35 35 36 7 7 7 38 38 39 10 10 21 13 13 21 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 10 17 17 12 27 27 16 42 42 6 12 22 12 22 22 14 15 23 15 23 23 9 18 24 18 24 24 11 13 13 11 25 26 25 26 26 8 19 19 9 16 16 3 5 5 8 20 20 28 29 30 29 30 30 31 32 33 32 33 33 11 34 34 35 36 37 36 37 37 38 39 40 39 40 40 21 41 41 21 43 43 20 44 44 119.38 119.1281 119.4004 119.1254 114.9834 116.4999 109.1188 125.1753 125.7019 114.5552 102.7647 106.8111 113.2061 108.9352 110.2735 109.9334 111.1183 107.576 111.3225 107.5516 109.1968 108.6596 110.5911 106.4173 113.6374 107.184 110.0451 135.9753 117.3271 106.6942 114.1029 107.0065 107.793 111.5642 109.3563 106.6878 124.0793 117.7896 118.1081 130.6391 106.2713 122.8547 122.2321 122.3204 114.186 107.5646 128.4444 123.9429 111.0308 110.4668 111.0879 107.6054 108.6068 107.9171 110.9094 110.5838 111.3133 107.6349 107.9064 108.3595 110.3142 121.197 128.4837 109.249 111.3928 112.025 107.6985 108.5882 107.7528 111.4315 110.3729 110.3979 108.5259 107.668 108.3427 122.6439 117.438 119.8629 117.1763 121.5383 121.2838 120.619 119.4846 119.8609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 D120 D121 D122 10 10 10 17 17 17 5 5 17 17 5 5 5 10 10 10 12 12 12 27 27 27 7 7 27 27 16 16 42 42 13 13 42 42 2 2 2 12 12 12 22 22 22 2 2 6 6 22 22 5 5 5 15 15 15 23 23 23 5 5 5 14 14 14 23 23 23 3 3 3 18 18 18 24 24 24 3 3 3 9 9 9 24 24 24 11 11 13 13 10 10 13 13 10 10 11 11 7 7 25 25 26 26 2 2 8 8 8 8 9 9 4 4 8 8 10 10 41 41 13 13 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 19 19 19 19 20 20 20 5 5 5 5 5 5 10 10 10 10 17 17 17 17 17 17 7 7 7 7 7 7 12 12 12 12 13 13 13 13 16 16 16 16 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 11 11 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 6 12 22 6 12 22 8 19 8 19 35 36 37 35 36 37 9 18 24 9 18 24 1 5 1 5 8 20 8 20 11 34 11 34 14 15 23 14 15 23 14 15 23 1 3 1 3 1 3 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 25 26 11 25 26 11 25 26 38 39 40 38 39 40 38 39 40 2 19 2 19 9 16 9 16 4 20 4 20 8 16 8 16 8 16 21 41 21 41 4 34 4 34 21 43 21 43 20 44 20 44 19 44 19 140.8977 -95.8926 20.1851 -55.6347 67.575 -176.3473 99.815 -81.9663 -63.6073 114.6114 -156.641 84.5014 -36.2777 6.8232 -112.0344 127.1866 69.4851 -165.1387 -45.6395 -75.9142 49.4621 168.9613 29.3904 -138.046 174.2803 6.8439 -1.515 176.0112 179.1826 -3.2911 0.447 -178.7957 179.7448 0.5021 179.9754 -56.3341 63.1441 62.5766 -173.7329 -54.2547 -60.4927 63.1979 -177.324 -90.9196 76.5044 33.1871 -159.3889 155.5138 -37.0622 61.6016 -179.0988 -59.3722 -61.9698 57.3298 177.0564 178.4481 -62.2523 57.4744 -64.9266 175.7391 55.2296 57.9677 -61.3666 178.1239 176.5675 57.2332 -63.2762 60.1318 -63.7785 -178.2053 -63.4414 172.6483 58.2215 174.757 50.8467 -63.5801 -62.9568 57.6991 177.4512 59.5576 -179.7865 -60.0345 179.7551 -59.589 60.163 -7.2798 174.5068 173.4908 -4.7227 -6.5329 179.0366 172.7524 -1.678 -178.5982 3.7372 1.9609 -175.7038 -74.1526 99.4799 47.2695 -139.098 165.0511 -21.3164 -175.8939 1.3973 2.4335 179.7247 0.79 179.9624 -174.1805 4.9919 -177.2689 2.2801 -0.112 179.437 1.3017 179.1336 -175.926 1.9058 -2.4376 179.7387 178.0121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.20139999999986 AuxInfo=1/0/N:14,15,18,17,21,20,19,9,16,6,7,11,13,10,8,5,12,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,12.3,13.3,14.3,15.3,17.3,21.1/rA:44O1NNNCCCC3CC3C3C3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3;;s7;s2s8;s8s9;s1s3s5;s4s8;s6;s6;s4s11;s2;s7;s10;s13;s19s20;s5;s6;s7;s9;s9;s3;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s4;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.053875 0.000000 2.303990 2.977813 0.000000 6.610834 4.754838 4.814846 0.000000 2.449800 1.502436 2.495139 5.558159 0.000000 2.920331 2.618127 3.793730 7.045485 1.548013 0.000000 2.882838 3.677698 1.495257 4.585490 3.686942 4.997853 0.000000 4.679354 2.461913 3.310055 2.296218 3.381912 4.825219 3.505578 0.000000 3.528733 3.220187 2.489518 3.718986 3.858151 5.245560 1.555744 2.639557 0.000000 4.282444 1.456665 3.446615 3.616214 2.459958 3.695638 4.062789 1.419133 3.393353 0.000000 4.474973 3.154325 2.970963 2.288036 3.958357 5.465371 2.550930 1.450090 1.485514 2.660868 0.000000 1.213144 2.289919 1.424614 5.640823 1.549725 2.570245 2.469646 3.690956 3.064328 3.300902 3.669245 0.000000 6.073885 3.768919 4.476619 1.397866 4.608329 6.002668 4.622402 1.440000 3.770517 2.441846 2.317622 5.029108 0.000000 3.142133 3.906162 4.033780 7.935327 2.515347 1.533435 5.353857 5.856402 5.996416 4.899005 6.337268 2.972023 6.998155 0.000000 4.418079 3.219734 4.981479 7.403336 2.536407 1.532454 6.219707 5.233356 6.269767 3.901029 6.189904 3.922971 6.178690 2.515559 0.000000 5.772288 4.462168 4.036116 1.412831 5.233675 6.763269 3.454046 2.288581 2.543080 3.697863 1.388258 4.951618 2.279204 7.580074 7.398412 0.000000 3.726913 1.485466 4.315818 5.772694 2.547868 2.914582 4.856203 3.553485 4.201162 2.457245 4.252485 3.365680 4.736766 4.403576 3.214259 5.526107 0.000000 4.238572 4.975007 2.465730 4.575002 4.896605 6.248788 1.528185 4.210706 2.564169 5.054079 3.113612 3.764522 4.967232 6.423318 7.408666 3.434470 6.256503 0.000000 5.412112 2.499404 4.622800 4.147618 3.224743 4.108640 5.388651 2.427712 4.757122 1.390884 3.850551 4.411953 2.766022 5.330858 3.773257 4.634895 3.049396 6.274722 0.000000 6.947904 4.319499 5.472512 2.535457 5.090647 6.289831 5.862101 2.507689 5.077093 2.863016 3.676192 5.853038 1.412348 7.329154 6.118545 3.661459 5.099743 6.244538 2.440555 0.000000 6.641121 3.799277 5.505688 3.727437 4.499577 5.452464 6.152789 2.828820 5.446186 2.448654 4.241464 5.570630 2.383526 6.569841 5.027339 4.617569 4.379849 6.782865 1.416678 1.380503 0.000000 3.293402 2.170239 2.615911 5.272853 1.120691 2.166621 3.971079 3.302815 4.249570 2.475614 4.042974 2.209850 4.284909 2.772155 2.720687 5.145849 3.365208 4.906400 2.968326 4.620696 4.045941 0.000000 2.749236 2.819287 4.205989 7.509441 2.182947 1.119781 5.178098 5.235309 5.312039 4.131413 5.740685 2.817648 6.515076 2.160327 2.178506 7.102952 2.660815 6.564693 4.669135 6.892391 6.073238 3.093338 0.000000 2.537806 4.155176 2.125207 5.625858 4.079593 5.157412 1.124764 4.443246 2.188714 4.833278 3.491406 2.634667 5.648443 5.401067 6.524843 4.425444 5.123504 2.180458 6.185275 6.877609 7.076891 4.569524 5.142080 0.000000 3.049324 2.615887 2.756813 4.366470 3.439512 4.658918 2.183597 2.818035 1.116054 3.146710 2.130035 2.769766 4.130802 5.568392 5.682658 3.370869 3.314674 3.508533 4.516991 5.291080 5.415880 4.085922 4.542270 2.454013 0.000000 4.308906 4.220844 3.443645 4.055146 4.931397 6.267124 2.183852 3.473220 1.107844 4.360308 2.140670 4.044157 4.402475 7.002359 7.316443 2.719142 5.027392 2.802760 5.693267 5.767526 6.278960 5.356633 6.232832 2.516480 1.769813 0.000000 3.180267 2.960043 1.026481 4.143867 2.549985 3.977554 2.101968 2.766416 2.755930 3.000113 2.687474 2.087379 3.740243 4.299544 4.912673 3.605263 4.425672 2.682581 4.035387 4.653931 4.749133 2.270122 4.585129 3.000012 3.165808 3.760468 0.000000 3.739471 4.242337 4.027027 7.756040 2.765236 2.198294 5.468289 5.837762 6.210361 4.962640 6.378072 3.291115 6.831756 1.094003 2.831711 7.508508 4.978373 6.335284 5.277400 7.085591 6.368288 2.566222 3.095841 5.674905 5.955814 7.255726 4.087085 0.000000 3.985679 4.765876 5.112292 8.962594 3.481820 2.181601 6.395526 6.842604 7.012045 5.789733 7.376124 3.994064 7.970076 1.095536 2.737292 8.637651 5.011846 7.485061 6.089329 8.209017 7.340815 3.756569 2.528419 6.361300 6.506314 7.997841 5.394236 1.764588 0.000000 2.491522 4.146645 3.673186 8.042518 2.797404 2.185140 4.859466 6.025811 5.683768 5.253854 6.254133 2.636146 7.256426 1.100357 3.479729 7.503166 4.721953 5.912062 5.921683 7.777584 7.167434 3.210291 2.469425 4.724693 5.292329 6.608705 4.168128 1.773169 1.762158 0.000000 4.935888 3.591482 5.047853 7.196249 2.795480 2.191426 6.389256 5.190094 6.513165 3.926044 6.244480 4.233553 5.951202 2.805261 1.095325 7.336315 3.901547 7.412690 3.583660 5.750249 4.650488 2.515718 3.106458 6.835530 6.090004 7.601197 4.783483 2.681772 3.112800 3.836356 0.000000 5.043151 4.217640 5.886976 8.497598 3.496536 2.179008 7.130946 6.318237 7.240784 4.975192 7.247480 4.739418 7.264948 2.745876 1.096222 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20139999999986 AuxInfo=1/0/N:14,15,18,17,21,20,19,9,16,6,7,11,13,10,8,5,12,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,12.3,13.3,14.3,15.3,17.3,21.1/rA:44O1NNNCCCC3CC3C3C3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3;;s7;s2s8;s8s9;s1s3s5;s4s8;s6;s6;s4s11;s2;s7;s10;s13;s19s20;s5;s6;s7;s9;s9;s3;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s4;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.145090 0.000000 2.335517 2.979886 0.000000 6.574689 4.838109 4.877344 0.000000 2.478891 1.491539 2.473598 5.767386 0.000000 2.948759 2.555615 3.804427 7.234799 1.545961 0.000000 2.865561 3.857210 1.482642 4.599261 3.737862 5.032375 0.000000 4.632987 2.544709 3.252693 2.296187 3.538035 4.961004 3.483572 0.000000 3.389262 3.502049 2.485453 3.736217 3.988567 5.304605 1.576067 2.710538 0.000000 4.245764 1.438013 3.282639 3.639764 2.529249 3.787446 4.013411 1.442988 3.497888 0.000000 4.388498 3.312580 3.011716 2.293643 4.118465 5.567460 2.592996 1.469306 1.513660 2.700015 0.000000 1.273869 2.378194 1.392661 5.723447 1.551863 2.586305 2.479460 3.722588 3.088254 3.271304 3.722619 0.000000 6.054873 3.821864 4.453911 1.397864 4.800350 6.199438 4.593449 1.448020 3.827143 2.469293 2.340508 5.086250 0.000000 3.327195 3.892907 4.170416 8.236310 2.532551 1.546972 5.473977 6.052878 6.130164 4.990242 6.541504 3.073622 7.261865 0.000000 4.423213 3.026301 5.010889 7.632635 2.548354 1.544038 6.267496 5.386469 6.337153 4.001016 6.299695 3.944315 6.421837 2.552299 0.000000 5.722104 4.600101 4.155974 1.397609 5.434220 6.912678 3.535768 2.293667 2.556832 3.727441 1.397057 5.048812 2.277519 7.858662 7.563695 0.000000 3.199893 1.474238 3.780844 5.362364 2.557096 3.118167 4.267176 3.245918 3.556791 2.514497 3.650568 2.995816 4.537846 4.554056 3.601441 4.935057 0.000000 4.276487 5.082260 2.481903 4.572380 4.918641 6.281587 1.536111 4.128264 2.604807 4.915338 3.169761 3.771404 4.859621 6.555075 7.462518 3.569117 5.668110 0.000000 5.423172 2.443084 4.415443 4.158555 3.287660 4.268436 5.296884 2.451453 4.869062 1.415291 3.894121 4.378221 2.776752 5.419799 3.994562 4.655243 3.538077 6.036831 0.000000 6.953401 4.334560 5.382019 2.530051 5.270659 6.525889 5.783843 2.524436 5.143803 2.901955 3.702271 5.889347 1.411774 7.585306 6.437339 3.653904 5.195405 6.031781 2.457433 0.000000 6.657905 3.771779 5.333505 3.748504 4.616475 5.663107 6.052164 2.863456 5.549094 2.488897 4.291704 5.564141 2.405834 6.733262 5.331224 4.640099 4.769913 6.518454 1.421607 1.407199 0.000000 3.335469 2.099820 2.620929 5.646429 1.108310 2.174935 4.033820 3.561630 4.446503 2.557024 4.326539 2.197398 4.606197 2.762554 2.805868 5.502864 3.451138 4.933305 2.972535 4.887984 4.163823 0.000000 2.647797 2.813098 4.118809 7.558178 2.156922 1.108047 5.115699 5.283998 5.246371 4.216397 5.708075 2.756846 6.615744 2.157481 2.176449 7.094949 2.819154 6.507029 4.886728 7.078040 6.305320 3.073381 0.000000 2.512915 4.383082 2.084328 5.612689 4.108071 5.163497 1.104702 4.433552 2.175576 4.822324 3.504354 2.629547 5.622630 5.468783 6.539843 4.459517 4.554884 2.177911 6.145540 6.819812 7.017245 4.576463 5.068040 0.000000 2.818949 3.041165 2.722180 4.433945 3.610320 4.724680 2.172797 3.002938 1.104136 3.415716 2.176883 2.786448 4.296256 5.672276 5.759452 3.379633 2.725027 3.516690 4.828314 5.512396 5.710490 4.311614 4.481596 2.402875 0.000000 4.163770 4.553054 3.428253 4.031216 5.068890 6.331393 2.185695 3.555054 1.107482 4.506216 2.151490 4.068439 4.452654 7.123750 7.391819 2.673349 4.417648 2.816410 5.852793 5.840397 6.415682 5.546351 6.180101 2.501387 1.774234 0.000000 3.220016 2.925024 1.025144 4.340838 2.538954 4.001296 2.129095 2.786980 2.876381 2.829632 2.872112 2.065060 3.800835 4.418318 4.971464 3.879970 4.018428 2.688040 3.771247 4.593280 4.545364 2.292167 4.526216 2.980352 3.273311 3.856752 0.000000 4.028825 4.203266 4.292854 8.193391 2.803809 2.202557 5.711412 6.108390 6.472514 5.046308 6.713801 3.476656 7.177076 1.108070 2.832084 7.946012 5.143737 6.596253 5.275614 7.366190 6.471880 2.573864 3.092429 5.854754 6.175988 7.504526 4.318393 0.000000 4.114551 4.731613 5.237723 9.255213 3.499868 2.193399 6.489884 7.032207 7.098524 5.896594 7.546199 4.071771 8.242753 1.105430 2.785306 8.884788 5.211105 7.609810 6.237644 8.507611 7.569633 3.779023 2.512392 6.395649 6.548477 8.067227 5.519005 1.786269 0.000000 2.731141 4.189095 3.767433 8.262134 2.784613 2.199916 4.939153 6.161856 5.775127 5.302519 6.406533 2.716778 7.438349 1.103615 3.516368 7.719723 4.749977 5.993265 5.954168 7.938049 7.247725 3.124295 2.489334 4.766178 5.354905 6.686641 4.217455 1.796152 1.786215 0.000000 5.020649 3.431766 5.174785 7.623854 2.849315 2.198457 6.539735 5.481350 6.721732 4.088479 6.523846 4.317653 6.353741 2.797481 1.108108 7.700783 4.330389 7.568679 3.791452 6.191137 4.994174 2.655694 3.104316 6.930579 6.301376 7.814418 4.942044 2.624029 3.111323 3.826962 0.000000 5.033734 4.024813 5.934044 8.706676 3.511005 2.192468 7.168385 6.450288 7.259338 5.069329 7.319084 4.763326 7.498483 2.818659 1.105651 8.607473 4.357854 8.408602 5.036953 7.490982 6.346044 3.827789 2.504122 7.327739 6.597399 8.283476 5.980797 3.213675 2.598086 3.815806 1.786814 0.000000 4.693863 2.661466 5.199189 7.142953 2.776492 2.200990 6.322185 4.936897 6.118796 3.530635 5.934580 4.204545 5.906973 3.520061 1.104703 7.149434 3.043741 7.555989 3.456962 5.881634 4.777676 3.134644 2.553673 6.671499 5.497926 7.144592 5.114725 3.835874 3.814034 4.372867 1.789140 1.792280 0.000000 6.271526 5.548968 4.760233 2.171556 6.313325 7.783372 3.845478 3.361908 2.927438 4.780463 2.242957 5.731009 3.305421 8.664986 8.533590 1.088914 5.763045 3.622015 5.743310 4.632334 5.696141 6.423371 7.898756 4.641951 3.830505 2.619947 4.606117 8.783881 9.695440 8.421916 8.705620 9.560399 8.144543 0.000000 3.974948 2.112585 4.225156 4.742835 3.442131 4.186464 4.427189 2.904879 3.355551 2.556266 3.222627 3.740813 4.047871 5.617737 4.555111 4.343799 1.103274 5.725720 3.594165 4.791768 4.593538 4.196650 3.920574 4.815298 2.604468 4.069507 4.380959 6.144868 6.306342 5.781791 5.200062 5.333855 3.855659 5.141612 0.000000 3.864262 2.144744 4.731406 6.260554 3.048802 3.097548 5.328383 4.153667 4.659701 3.208222 4.711116 3.771231 5.330855 4.606618 3.214392 5.950817 1.110200 6.745246 3.896680 5.785056 5.162005 3.930622 2.672380 5.547348 3.783771 5.488153 4.942728 5.262149 5.059074 4.975675 4.082835 3.775639 2.498309 6.800203 1.787313 0.000000 2.422102 2.151140 3.540457 5.843168 2.727247 3.185478 3.853675 3.811071 3.279878 3.304485 3.831061 2.632606 5.201480 4.420158 4.045513 5.165982 1.108372 5.357422 4.474537 6.029986 5.709542 3.765658 2.628713 3.887145 2.278044 4.044885 4.051552 5.156226 5.056909 4.380191 4.858914 4.691360 3.722307 5.852555 1.795910 1.792045 0.000000 4.899204 5.037163 2.783494 3.774655 5.015180 6.484834 2.196786 3.646670 2.873203 4.566648 2.866381 4.154486 4.105285 6.851068 7.496293 3.004650 5.787834 1.106435 5.532147 5.206648 5.806984 4.848470 6.839367 3.106984 3.884213 3.183834 2.570103 6.763388 7.942473 6.439505 7.483159 8.511026 7.520682 3.160300 5.752571 6.861986 5.686255 0.000000 4.447098 5.614203 2.724907 5.511771 5.162677 6.412209 2.181572 4.955931 3.557945 5.557632 4.167877 3.965827 5.695679 6.421534 7.657906 4.615035 6.307778 1.104014 6.596052 6.751860 7.123159 5.077428 6.704356 2.519246 4.338231 3.822965 2.953911 6.378830 7.455362 5.769128 7.696093 8.556762 7.903096 4.683962 6.516943 7.336412 5.942050 1.794235 0.000000 4.926228 5.873218 3.440607 4.838107 5.841772 7.180449 2.182621 4.747159 2.860443 5.695186 3.546144 4.621846 5.385846 7.499037 8.387619 3.680170 6.263531 1.104987 6.870455 6.652499 7.285569 5.954295 7.292782 2.523811 3.806407 2.623386 3.732109 7.616365 8.526476 6.881491 8.563316 9.317278 8.421454 3.406407 6.192850 7.359926 5.876009 1.785304 1.790994 0.000000 5.560579 2.607948 4.880255 5.251921 3.215528 3.819371 5.935135 3.435058 5.618465 2.152174 4.821156 4.574553 3.871495 4.962622 3.204234 5.694341 3.669420 6.783864 1.095449 3.444818 2.184448 2.894003 4.507077 6.680209 5.427194 6.649034 4.313213 4.798768 5.649147 5.667288 2.910064 4.179225 2.663814 6.778235 3.952278 3.747075 4.626644 6.367291 7.244766 7.673170 0.000000 7.576525 5.815308 5.814639 1.017289 6.743282 8.208748 5.485364 3.279263 4.656924 4.560885 3.270411 6.715804 2.151118 9.195406 8.546494 2.155827 6.336259 5.271536 4.900722 2.875316 4.242002 6.558343 8.558181 6.496316 5.394169 4.820490 5.236425 9.101935 10.218586 9.233084 8.482417 9.623958 8.034457 2.557486 5.668175 7.200372 6.839811 4.397471 6.182409 5.436426 5.991424 0.000000 8.013214 5.429092 6.347584 2.858798 6.346964 7.594776 6.665606 3.515844 6.015848 3.997371 4.526403 6.940885 2.193517 8.622633 7.447043 4.183002 6.253832 6.742807 3.457436 1.095591 2.186706 5.908773 8.166684 7.727500 6.464500 6.607722 5.523861 8.346468 9.543088 8.982609 7.137650 8.486012 6.879144 5.027469 5.783087 6.819935 7.091152 5.826167 7.460073 7.291536 4.358496 2.808596 0.000000 7.560296 4.622404 6.282889 4.678737 5.365001 6.240025 7.088756 3.958653 6.638132 3.467561 5.384969 6.451712 3.407831 7.253535 5.674492 5.674733 5.620881 7.519024 2.180432 2.171539 1.095543 4.820728 6.948673 8.047919 6.774217 7.511133 5.460444 6.898989 8.011435 7.877387 5.196561 6.610648 5.127038 6.710035 5.493495 5.862243 6.607297 6.774045 8.063794 8.313589 2.506477 5.030760 2.521621 0.000000 0.4478558 0.2857289 0.2015229 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= 251 251 251 251 251 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13661 LenP2D= 44016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.78D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 250 251 251 251 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -899.443087570579 -899.488856724279 -0.045769153700 -899.751930242649 -0.263073518371 -897.017249754128 2.734680488521 -899.513841107974 -2.496591353845 -899.859589132094 -0.345748024120 -899.874801272909 -0.015212140815 -899.875026607438 -0.000225334530 -899.875502041030 -0.000475433592 -899.875512218132 -0.000010177102 -899.875544988938 -0.000032770806 -899.875544854605 0.000000134333 -899.875545799538 -0.000000944933 -899.875545986051 -0.000000186513 -899.875546067239 -0.000000081187 -899.875546069900 -0.000000002662 -899.875546070002 -0.000000000102 -899.875546070047 -0.000000000045 -899.875546070091 -0.000000000043 -899.875546070 19 8.959858812546e+02 -5.674534225158e+03 2.088627204673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82918453e+00 -8.52651709e-01 4.36063534e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.045024560 0.036324698 -0.047966604 -0.001271532 -0.027265061 -0.001214826 0.000817402 -0.003342923 -0.014503571 0.019528278 0.008507826 -0.008072681 0.008118529 0.015071474 0.005404662 -0.002434779 0.001044019 -0.006986628 0.009613609 0.010257943 0.002564643 -0.013048784 -0.004340768 0.005057863 0.010374575 0.005600497 -0.017936759 0.004506370 0.018968416 -0.008157042 -0.001815523 -0.000516952 -0.002432548 -0.041554267 -0.028973981 0.060497898 -0.006048004 -0.001291981 0.003683007 0.004593779 0.009183526 -0.002365054 0.001406067 -0.004949520 -0.003800109 -0.003044306 -0.016745665 0.005073969 -0.001425794 0.012443088 -0.005348935 0.002338745 0.004585241 0.003236467 -0.000313940 -0.009624513 0.001743058 -0.012742443 0.015624617 0.000042037 0.012510971 -0.015077411 -0.000377222 0.000005349 0.001367698 -0.007391322 -0.002565730 -0.000963671 0.007712511 -0.006233314 -0.008905547 0.006406325 -0.002178168 0.002666758 0.006130634 -0.000542532 0.001706526 0.002357945 0.000826645 -0.002511093 0.000084358 -0.004322747 -0.002802109 0.007412002 0.005613716 -0.004338933 -0.000888092 -0.000562640 0.001654629 -0.000336213 -0.003182410 -0.000459920 0.007260025 0.006233083 -0.001667112 -0.000631810 0.000236128 -0.003743519 0.000660698 -0.005724965 0.007987717 -0.000943715 -0.000566698 0.000263696 0.000819581 -0.000960094 -0.002366594 -0.002924237 0.000039153 -0.001521386 -0.001081680 -0.003887143 -0.005076771 0.001573319 0.003577837 0.001313127 0.001814514 -0.003662935 0.004703981 -0.004096205 0.004695414 -0.002279505 -0.000903945 -0.014698432 -0.002766631 0.004881236 -0.006400110 -0.003943798 0.002740126 -0.000872917 -0.003800115 0.001202320 0.060497898 0.011642786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -899.898889918818 -899.898897841717 -0.000007922899 -899.898897768296 0.000000073421 -899.898897865255 -0.000000096959 -899.898897868455 -0.000000003200 -899.898897869522 -0.000000001067 -899.898897869629 -0.000000000107 -899.898897869620 0.000000000009 -899.898897870 8 8.953095985148e+02 -5.657172294256e+03 2.080326504917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.720185 -14.047742 -14.005853 -13.994367 -9.979849 -9.942447 -9.937868 -9.934549 -9.934266 -9.932951 -9.909584 -9.907992 -9.906470 -9.905751 -9.903575 -9.898173 -9.894407 -9.891935 -9.886008 -9.872559 -9.869768 -0.931241 -0.902703 -0.844855 -0.829396 -0.760653 -0.732146 -0.714655 -0.692741 -0.670106 -0.659110 -0.638052 -0.624015 -0.603067 -0.585805 -0.562265 -0.548854 -0.539733 -0.525007 -0.496657 -0.490178 -0.480873 -0.447264 -0.444713 -0.424885 -0.424445 -0.419227 -0.409847 -0.402572 -0.394758 -0.380660 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3.050716 3.907566 4.308861 5.262319 57.411115 57.411088 57.402140 57.414211 57.406709 57.404166 57.400192 57.406620 57.381921 57.396868 57.399327 57.398032 57.394079 57.386477 57.399131 57.394683 57.382369 80.072639 80.072347 80.069650 105.841282 8.953095985148D+02 PT7731.500S 2017-10-25T12:36:01.000+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 43 44 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.203877 -0.236474 -0.341011 -0.412068 -0.256895 -0.021440 -0.091860 -0.080890 -0.563943 0.332135 0.373173 0.165224 0.242127 -0.754569 -0.726629 -0.430295 -0.670513 -0.753704 -0.362980 -0.394447 -0.222987 0.225398 0.219351 0.253735 0.257524 0.204240 0.287982 0.204340 0.212428 0.268704 0.210375 0.222877 0.205657 0.279957 0.237916 0.199322 0.244351 0.230400 0.242530 0.210290 0.233344 0.299590 0.237771 0.223843 0.00000 -9.94245 -9.93787 -9.93455 -9.93427 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22.69817 22.71712 22.76760 22.80396 31.49591 31.52954 31.62427 41.61428 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 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6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13250 0.85918 0.96913 0.86527 1.12020 1.21911 1.04122 0.35856 0.38025 0.32869 1.15909 0.83118 0.79390 0.78183 0.94694 1.22792 0.90697 0.12061 0.44778 0.04428 1.15923 0.83100 0.82752 0.74426 0.99512 1.03479 1.06350 0.17897 0.20314 0.30346 1.15911 0.83116 0.82616 0.72255 0.99690 0.99901 1.13030 0.16085 0.16423 0.41739 1.17441 0.81389 0.73154 0.63791 0.86049 0.85231 0.86732 0.07536 0.05656 0.15572 1.17432 0.81411 0.72419 0.55844 0.84758 0.86140 0.90949 0.05236 -0.01480 0.11937 1.17440 0.81411 0.73379 0.56883 0.87761 0.84325 0.85306 0.08792 0.07573 0.04355 1.17432 0.81372 0.74344 0.51559 0.90263 0.88664 0.82582 -0.00057 -0.00950 0.20859 1.17426 0.81409 0.71791 0.72034 0.90439 0.88615 0.88555 0.17529 0.15409 0.15037 1.17439 0.81382 0.75482 0.39727 0.83425 0.90418 0.82242 -0.16890 -0.04682 0.17834 1.17430 0.81389 0.74223 0.41070 0.89406 0.87669 0.83550 -0.14554 -0.14662 0.17404 1.17458 0.81387 0.78740 0.29520 0.80872 0.88491 0.77083 0.10347 0.09359 0.10382 1.17434 0.81393 0.75964 0.32412 0.85396 0.88969 0.84677 -0.02733 -0.05156 0.15371 1.17425 0.81429 0.72316 0.70834 0.89455 0.92661 0.88452 0.18968 0.23701 0.17894 1.17426 0.81429 0.72350 0.70400 0.92058 0.86648 0.91551 0.22848 0.14345 0.23343 1.17435 0.81413 0.75344 0.52251 0.91616 0.85396 0.82824 0.12300 0.18926 0.25491 1.17425 0.81431 0.72958 0.72372 0.95548 0.95479 0.77451 0.22271 0.22888 0.10098 1.17423 0.81430 0.72290 0.70615 0.90676 0.90948 0.89993 0.19337 0.21106 0.20191 1.17439 0.81395 0.75098 0.55770 0.92235 0.88632 0.80590 0.13836 0.12617 0.22933 1.17432 0.81415 0.74455 0.54275 0.93183 0.88790 0.81554 0.16343 0.08780 0.23126 1.17440 0.81414 0.75241 0.53200 0.90310 0.90751 0.79636 -0.03558 0.13944 0.23180 0.51531 0.24690 0.51453 0.25240 0.51310 0.22821 0.51424 0.22900 0.51299 0.28074 0.49799 0.19803 0.51069 0.29541 0.51093 0.27687 0.51025 0.23182 0.51055 0.29280 0.51102 0.27532 0.51040 0.25910 0.51469 0.21483 0.51189 0.25803 0.51317 0.26659 0.50891 0.23645 0.50994 0.26603 0.50910 0.25424 0.51007 0.27999 0.51421 0.23623 0.49380 0.20093 0.51469 0.25381 0.51583 0.26154 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 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.274106 -0.260505 -0.340992 -0.407676 -0.225511 -0.046453 -0.072265 -0.060680 -0.582439 0.336240 0.370737 0.163620 0.262739 -0.731352 -0.723974 -0.429963 -0.679217 -0.740093 -0.405454 -0.393519 -0.215579 0.237785 0.233069 0.258693 0.256765 0.206268 0.303979 0.193901 0.212202 0.257935 0.196644 0.213663 0.230499 0.270480 0.230078 0.220240 0.254643 0.224033 0.236663 0.209945 0.249558 0.305272 0.231493 0.222635 0.00000 -2.06854639e+00 -2.82210657e-01 4.76994535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2577 -0.7173 1.2124 5.4432 -113.2923 -124.8644 -126.8968 -10.8918 0.2355 -1.5359 8.3922 -3.1799 -5.2124 -10.8918 0.2355 -1.5359 -158.0367 11.1132 -11.5813 -40.2112 -20.4660 12.4199 -3.9106 0.6500 6.6915 16.1498 -3787.9055 -2624.9283 -719.1951 35.5371 -64.5660 79.4425 3.3711 -31.2328 68.8425 -1187.5128 -883.9969 -572.5952 4.1355 -10.1076 25.7916 0 -899.8988979 9.513E-9 4.111E-5 6.2394166,-2.3641603,-3.8752563,-8.0977691,0.175099,-1.1419344 C01 [X(C17H23N3O1)] -2.0685464 -0.2822107 0.4769945 @ -0.000021502 -0.000014989 0.000023808 0.000226920 0.000067705 0.000141831 -0.000006853 0.000005039 0.000000082 -0.000014413 -0.000037082 -0.000100088 -0.000215208 -0.000074271 -0.000077674 0.000063217 -0.000038368 0.000007854 -0.000015821 0.000005953 0.000005920 0.000030164 0.000039329 -0.000037875 -0.000006389 -0.000018238 -0.000020825 -0.000128177 -0.000047295 0.000006344 0.000001516 -0.000021585 -0.000026633 0.000059999 0.000054563 -0.000060045 0.000027596 0.000010783 0.000060380 -0.000038631 -0.000021461 -0.000009206 0.000015982 0.000061196 -0.000004810 -0.000008560 0.000027744 0.000098894 -0.000043036 -0.000037712 -0.000016557 -0.000006831 0.000004971 0.000001195 0.000029270 0.000020643 -0.000008771 0.000024029 -0.000009267 0.000024758 -0.000043632 -0.000007660 0.000021683 0.000007755 0.000011117 -0.000004513 -0.000016886 0.000008194 -0.000012410 0.000002025 -0.000002438 -0.000011059 0.000013279 -0.000009208 -0.000002570 -0.000001039 -0.000013437 -0.000003148 0.000003539 -0.000006131 -0.000010453 0.000002648 0.000006361 -0.000004377 0.000010150 0.000015431 -0.000004036 0.000015344 0.000010837 -0.000002411 -0.000003437 -0.000012139 0.000011632 0.000001436 -0.000001228 0.000010701 -0.000014327 -0.000011282 0.000009639 -0.000000022 -0.000004635 -0.000002504 0.000008103 -0.000008496 0.000016598 0.000008700 -0.000001848 0.000015960 0.000017109 0.000017896 -0.000006955 -0.000000398 0.000004027 -0.000009516 0.000002163 0.000001785 -0.000015560 -0.000000752 0.000001508 -0.000013078 0.000008813 0.000010975 0.000002274 0.000001628 -0.000001867 0.000000720 -0.000005504 0.000010617 0.000000389 0.000010035 0.000003961 0.000004414 262.20139999999986 AuxInfo=1/0/N:14,15,18,17,21,20,19,9,16,6,7,11,13,10,8,5,12,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,12.3,13.3,14.3,15.3,17.3,21.1/rA:44O1NNNCCCC3CC3C3C3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3;;s7;s2s8;s8s9;s1s3s5;s4s8;s6;s6;s4s11;s2;s7;s10;s13;s19s20;s5;s6;s7;s9;s9;s3;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s4;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000188536 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 0 1 AuxInfo=1/0/N:14,15,18,17,21,20,19,9,16,6,7,11,13,10,8,5,12,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,12.3,13.3,14.3,15.3,17.3,21.1/rA:44O1NNNCCCC3CC3C3C3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3;;s7;s2s8;s8s9;s1s3s5;s4s8;s6;s6;s4s11;s2;s7;s10;s13;s19s20;s5;s6;s7;s9;s9;s3;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s4;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18228.inp" -scrdir="/scratch/" chk=000188536-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 000188536 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000415 0.000098 0.082217 0.026064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.168217e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1781.6373333514 256 596 256 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 44 44 44 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 0 262.20139999999986 AuxInfo=1/0/N:14,15,18,17,21,20,19,9,16,6,7,11,13,10,8,5,12,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,12.3,13.3,14.3,15.3,17.3,21.1/rA:44O1NNNCCCC3CC3C3C3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3;;s7;s2s8;s8s9;s1s3s5;s4s8;s6;s6;s4s11;s2;s7;s10;s13;s19s20;s5;s6;s7;s9;s9;s3;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s4;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.145090 0.000000 2.335518 2.979886 0.000000 6.574689 4.838108 4.877343 0.000000 2.478890 1.491539 2.473597 5.767386 0.000000 2.948759 2.555615 3.804426 7.234798 1.545960 0.000000 2.865562 3.857210 1.482642 4.599261 3.737862 5.032375 0.000000 4.632986 2.544709 3.252692 2.296187 3.538034 4.961003 3.483572 0.000000 3.389262 3.502050 2.485453 3.736216 3.988567 5.304605 1.576067 2.710538 0.000000 4.245764 1.438014 3.282639 3.639763 2.529249 3.787447 4.013411 1.442987 3.497888 0.000000 4.388499 3.312580 3.011717 2.293643 4.118465 5.567460 2.592996 1.469306 1.513660 2.700014 0.000000 1.273869 2.378194 1.392661 5.723447 1.551863 2.586304 2.479460 3.722588 3.088255 3.271304 3.722620 0.000000 6.054873 3.821864 4.453911 1.397863 4.800350 6.199438 4.593449 1.448020 3.827143 2.469292 2.340508 5.086250 0.000000 3.327195 3.892907 4.170416 8.236310 2.532551 1.546972 5.473977 6.052878 6.130165 4.990243 6.541504 3.073621 7.261865 0.000000 4.423213 3.026301 5.010889 7.632634 2.548354 1.544037 6.267496 5.386468 6.337153 4.001016 6.299694 3.944315 6.421837 2.552299 0.000000 5.722104 4.600101 4.155975 1.397610 5.434220 6.912678 3.535768 2.293667 2.556832 3.727441 1.397057 5.048812 2.277520 7.858662 7.563695 0.000000 3.199893 1.474238 3.780844 5.362364 2.557096 3.118167 4.267176 3.245917 3.556791 2.514497 3.650568 2.995815 4.537846 4.554056 3.601441 4.935056 0.000000 4.276487 5.082259 2.481903 4.572380 4.918640 6.281587 1.536111 4.128263 2.604806 4.915337 3.169761 3.771404 4.859620 6.555075 7.462517 3.569117 5.668109 0.000000 5.423172 2.443085 4.415443 4.158555 3.287660 4.268436 5.296885 2.451453 4.869062 1.415291 3.894122 4.378221 2.776753 5.419799 3.994562 4.655243 3.538077 6.036831 0.000000 6.953401 4.334560 5.382019 2.530051 5.270660 6.525890 5.783843 2.524437 5.143803 2.901955 3.702271 5.889347 1.411775 7.585306 6.437339 3.653905 5.195405 6.031781 2.457433 0.000000 6.657905 3.771780 5.333505 3.748503 4.616475 5.663107 6.052164 2.863456 5.549093 2.488897 4.291703 5.564141 2.405834 6.733263 5.331224 4.640099 4.769913 6.518453 1.421607 1.407199 0.000000 3.335470 2.099820 2.620929 5.646428 1.108310 2.174935 4.033820 3.561630 4.446503 2.557024 4.326539 2.197398 4.606197 2.762553 2.805868 5.502864 3.451138 4.933305 2.972535 4.887985 4.163823 0.000000 2.647797 2.813098 4.118809 7.558178 2.156922 1.108047 5.115699 5.283998 5.246372 4.216397 5.708075 2.756845 6.615744 2.157480 2.176449 7.094949 2.819155 6.507029 4.886728 7.078040 6.305320 3.073381 0.000000 2.512916 4.383081 2.084329 5.612688 4.108070 5.163496 1.104702 4.433551 2.175575 4.822324 3.504355 2.629548 5.622629 5.468783 6.539843 4.459517 4.554883 2.177910 6.145540 6.819812 7.017244 4.576463 5.068040 0.000000 2.818949 3.041165 2.722180 4.433945 3.610320 4.724680 2.172797 3.002937 1.104136 3.415716 2.176883 2.786449 4.296256 5.672276 5.759452 3.379633 2.725027 3.516689 4.828314 5.512396 5.710490 4.311614 4.481596 2.402875 0.000000 4.163771 4.553053 3.428253 4.031216 5.068890 6.331393 2.185695 3.555054 1.107481 4.506215 2.151490 4.068440 4.452653 7.123750 7.391819 2.673348 4.417647 2.816410 5.852793 5.840396 6.415682 5.546351 6.180101 2.501387 1.774234 0.000000 3.220017 2.925024 1.025144 4.340838 2.538954 4.001295 2.129095 2.786980 2.876382 2.829632 2.872113 2.065061 3.800835 4.418318 4.971464 3.879970 4.018428 2.688040 3.771247 4.593280 4.545363 2.292167 4.526215 2.980352 3.273312 3.856752 0.000000 4.028825 4.203267 4.292853 8.193390 2.803809 2.202557 5.711412 6.108390 6.472515 5.046309 6.713801 3.476655 7.177075 1.108071 2.832084 7.946013 5.143738 6.596253 5.275614 7.366190 6.471880 2.573864 3.092429 5.854755 6.175988 7.504527 4.318393 0.000000 4.114551 4.731614 5.237723 9.255212 3.499868 2.193399 6.489884 7.032207 7.098525 5.896594 7.546199 4.071770 8.242753 1.105430 2.785306 8.884788 5.211105 7.609810 6.237643 8.507611 7.569633 3.779023 2.512392 6.395650 6.548478 8.067227 5.519005 1.786269 0.000000 2.731141 4.189095 3.767432 8.262134 2.784613 2.199916 4.939153 6.161856 5.775127 5.302519 6.406534 2.716777 7.438348 1.103615 3.516368 7.719723 4.749977 5.993265 5.954168 7.938049 7.247725 3.124295 2.489333 4.766179 5.354905 6.686641 4.217455 1.796152 1.786215 0.000000 5.020649 3.431767 5.174784 7.623854 2.849315 2.198457 6.539735 5.481350 6.721733 4.088480 6.523846 4.317652 6.353741 2.797481 1.108109 7.700783 4.330389 7.568678 3.791452 6.191138 4.994175 2.655694 3.104316 6.930579 6.301376 7.814418 4.942044 2.624029 3.111322 3.826961 0.000000 5.033734 4.024814 5.934044 8.706675 3.511005 2.192468 7.168385 6.450288 7.259339 5.069330 7.319084 4.763326 7.498483 2.818659 1.105651 8.607474 4.357855 8.408602 5.036953 7.490983 6.346044 3.827789 2.504123 7.327739 6.597399 8.283476 5.980797 3.213675 2.598086 3.815806 1.786814 0.000000 4.693863 2.661466 5.199188 7.142953 2.776491 2.200989 6.322185 4.936897 6.118796 3.530635 5.934580 4.204544 5.906973 3.520061 1.104702 7.149434 3.043741 7.555988 3.456962 5.881634 4.777676 3.134643 2.553673 6.671498 5.497926 7.144591 5.114725 3.835874 3.814033 4.372866 1.789140 1.792280 0.000000 6.271526 5.548967 4.760233 2.171556 6.313324 7.783371 3.845478 3.361907 2.927437 4.780462 2.242956 5.731009 3.305421 8.664986 8.533589 1.088913 5.763044 3.622015 5.743310 4.632334 5.696141 6.423371 7.898756 4.641950 3.830505 2.619947 4.606117 8.783881 9.695440 8.421915 8.705620 9.560399 8.144543 0.000000 3.974947 2.112584 4.225156 4.742835 3.442131 4.186464 4.427189 2.904879 3.355552 2.556266 3.222627 3.740812 4.047872 5.617736 4.555111 4.343799 1.103273 5.725719 3.594165 4.791769 4.593538 4.196650 3.920573 4.815298 2.604468 4.069507 4.380959 6.144867 6.306341 5.781790 5.200062 5.333855 3.855659 5.141612 0.000000 3.864261 2.144743 4.731406 6.260554 3.048801 3.097547 5.328383 4.153667 4.659702 3.208222 4.711115 3.771230 5.330855 4.606618 3.214391 5.950817 1.110200 6.745245 3.896680 5.785056 5.162005 3.930621 2.672381 5.547348 3.783771 5.488153 4.942727 5.262148 5.059074 4.975675 4.082835 3.775639 2.498309 6.800203 1.787312 0.000000 2.422102 2.151140 3.540457 5.843167 2.727247 3.185478 3.853674 3.811070 3.279879 3.304484 3.831061 2.632606 5.201480 4.420158 4.045513 5.165981 1.108371 5.357421 4.474536 6.029986 5.709542 3.765657 2.628713 3.887145 2.278044 4.044885 4.051551 5.156226 5.056909 4.380191 4.858914 4.691361 3.722306 5.852554 1.795910 1.792045 0.000000 4.899204 5.037162 2.783494 3.774654 5.015180 6.484834 2.196786 3.646669 2.873202 4.566647 2.866381 4.154486 4.105285 6.851068 7.496293 3.004650 5.787833 1.106435 5.532147 5.206648 5.806984 4.848471 6.839367 3.106984 3.884212 3.183833 2.570104 6.763389 7.942473 6.439504 7.483159 8.511026 7.520681 3.160299 5.752571 6.861986 5.686254 0.000000 4.447099 5.614203 2.724907 5.511771 5.162677 6.412209 2.181572 4.955931 3.557945 5.557632 4.167878 3.965827 5.695679 6.421534 7.657906 4.615035 6.307778 1.104015 6.596053 6.751861 7.123159 5.077428 6.704355 2.519246 4.338231 3.822965 2.953912 6.378830 7.455362 5.769128 7.696093 8.556762 7.903096 4.683962 6.516944 7.336411 5.942049 1.794236 0.000000 4.926229 5.873217 3.440608 4.838106 5.841772 7.180449 2.182621 4.747159 2.860442 5.695186 3.546144 4.621847 5.385845 7.499037 8.387619 3.680170 6.263530 1.104987 6.870455 6.652499 7.285569 5.954296 7.292782 2.523811 3.806407 2.623386 3.732110 7.616365 8.526477 6.881491 8.563316 9.317278 8.421453 3.406406 6.192850 7.359926 5.876009 1.785303 1.790994 0.000000 5.560579 2.607948 4.880255 5.251921 3.215529 3.819371 5.935135 3.435057 5.618465 2.152174 4.821156 4.574553 3.871495 4.962623 3.204234 5.694342 3.669420 6.783864 1.095449 3.444818 2.184448 2.894003 4.507077 6.680209 5.427194 6.649034 4.313213 4.798768 5.649147 5.667287 2.910064 4.179224 2.663814 6.778235 3.952278 3.747075 4.626644 6.367291 7.244766 7.673170 0.000000 7.576525 5.815307 5.814639 1.017289 6.743282 8.208747 5.485364 3.279263 4.656923 4.560884 3.270410 6.715804 2.151118 9.195406 8.546493 2.155827 6.336259 5.271536 4.900722 2.875315 4.242001 6.558343 8.558181 6.496315 5.394168 4.820490 5.236425 9.101934 10.218586 9.233083 8.482417 9.623957 8.034456 2.557486 5.668175 7.200371 6.839810 4.397470 6.182410 5.436425 5.991424 0.000000 8.013214 5.429092 6.347584 2.858798 6.346964 7.594776 6.665607 3.515845 6.015849 3.997371 4.526402 6.940886 2.193517 8.622634 7.447044 4.183002 6.253832 6.742807 3.457437 1.095591 2.186706 5.908774 8.166685 7.727500 6.464500 6.607722 5.523862 8.346468 9.543088 8.982609 7.137650 8.486012 6.879144 5.027469 5.783087 6.819935 7.091152 5.826167 7.460074 7.291536 4.358496 2.808596 0.000000 7.560296 4.622404 6.282889 4.678737 5.365001 6.240025 7.088757 3.958653 6.638133 3.467561 5.384969 6.451712 3.407831 7.253535 5.674492 5.674734 5.620881 7.519023 2.180432 2.171540 1.095543 4.820728 6.948673 8.047919 6.774217 7.511133 5.460443 6.898989 8.011435 7.877387 5.196561 6.610648 5.127038 6.710035 5.493496 5.862243 6.607296 6.774045 8.063794 8.313588 2.506477 5.030759 2.521622 0.000000 C17H23N3O 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 0 262.20139999999986 AuxInfo=1/0/N:14,15,18,17,21,20,19,9,16,6,7,11,13,10,8,5,12,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,12.3,13.3,14.3,15.3,17.3,21.1/rA:44O1NNNCCCC3CC3C3C3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3;;s7;s2s8;s8s9;s1s3s5;s4s8;s6;s6;s4s11;s2;s7;s10;s13;s19s20;s5;s6;s7;s9;s9;s3;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s4;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4478559 0.2857289 0.2015229 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= 14878 NPrTT= 75201 LenC2= 13661 LenP2D= 44016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.78D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 250 250 250 250 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -899.478397654836 -899.476207795491 0.002189859345 -899.726483726061 -0.250275930569 -897.867575258700 1.858908467360 -899.661961313635 -1.794386054935 -899.884484144169 -0.222522830534 -899.897179963417 -0.012695819247 -899.897784944526 -0.000604981110 -899.898616541180 -0.000831596654 -899.898643635220 -0.000027094040 -899.898645347485 -0.000001712266 -899.898820472601 -0.000175125116 -899.898821074540 -0.000000601939 -899.898820869474 0.000000205066 -899.898821341370 -0.000000471895 -899.898821368859 -0.000000027489 -899.898821370420 -0.000000001561 -899.898821370821 -0.000000000402 -899.898821370814 0.000000000007 -899.898821370828 -0.000000000015 -899.898821371 20 8.953099884697e+02 -5.657172692881e+03 2.080326549689e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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=549589859. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 5.04D+02 1.09D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.57D+02 2.53D+00. 132 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 7.20D-01 5.98D-02. 132 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.64D-04 9.72D-04. 74 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 2.47D-08 1.02D-05. 6 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 2.31D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.18D-15 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 610 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.300 3.303 227.762 -7.883 16.398 141.486 465.154 6.135 425.893 -34.635 62.113 260.921 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5301.200S 2017-10-25T12:58:26.000+02:00 -18.72017 -14.04775 -14.00585 -13.99438 -9.97984 -9.94245 -9.93786 -9.93455 -9.93426 -9.93296 -9.90959 -9.90800 -9.90647 -9.90575 -9.90357 -9.89817 -9.89439 -9.89193 -9.88601 -9.87255 -9.86977 -0.93124 -0.90271 -0.84486 -0.82940 -0.76065 -0.73215 -0.71465 -0.69274 -0.67011 -0.65911 -0.63805 -0.62402 -0.60306 -0.58581 -0.56227 -0.54886 -0.53973 -0.52501 -0.49665 -0.49018 -0.48087 -0.44726 -0.44471 -0.42488 -0.42444 -0.41923 -0.40985 -0.40257 -0.39476 -0.38066 -0.37318 -0.37136 -0.36368 -0.35863 -0.35019 -0.34720 -0.34136 -0.33767 -0.32924 -0.32684 -0.32405 -0.31838 -0.31321 -0.30268 -0.30189 -0.29673 -0.29286 -0.28405 -0.28062 -0.27163 -0.24413 -0.21011 -0.20477 -0.19609 -0.18210 -0.15222 -0.05113 -0.02287 -0.01086 0.01712 0.04497 0.06951 0.08237 0.09040 0.09722 0.09827 0.10350 0.10674 0.10979 0.12041 0.12368 0.12971 0.13146 0.13326 0.14312 0.14623 0.14906 0.15275 0.15498 0.16005 0.16692 0.17005 0.17436 0.17773 0.18153 0.18459 0.19002 0.19298 0.19639 0.20313 0.20805 0.21028 0.21338 0.21886 0.22303 0.23568 0.23977 0.24866 0.25484 0.25572 0.26811 0.27412 0.27902 0.28560 0.28970 0.29192 0.30031 0.31013 0.32106 0.33015 0.33355 0.33504 0.34174 0.34677 0.35204 0.35288 0.36236 0.36595 0.36689 0.37229 0.37921 0.38344 0.39026 0.39644 0.40144 0.40952 0.41349 0.41886 0.42422 0.43713 0.43859 0.44467 0.45181 0.46684 0.47027 0.47875 0.48293 0.48859 0.49895 0.51054 0.51781 0.52525 0.53600 0.54627 0.55093 0.55576 0.55895 0.57673 0.58555 0.60143 0.61458 0.62281 0.63384 0.65628 0.66528 0.67219 0.69006 0.70386 0.72981 0.75564 0.77885 0.78805 0.79997 0.81969 0.82860 0.83499 0.85331 0.87085 0.88731 0.89914 0.91048 0.92601 0.93230 0.93304 0.95500 0.97429 0.99127 0.99347 1.00651 1.02676 1.03804 1.04982 1.06243 1.07621 1.08213 1.09777 1.10442 1.11780 1.12485 1.13398 1.14405 1.14682 1.15812 1.16612 1.17293 1.18119 1.18807 1.19469 1.22094 1.24481 1.26896 1.27600 1.30664 1.31432 1.32816 1.35325 1.36895 1.41526 1.45829 1.47340 1.49091 1.52180 1.69409 1.80358 22.31817 22.47736 22.53665 22.55848 22.57243 22.58686 22.59819 22.61556 22.64493 22.65415 22.66588 22.67399 22.68813 22.69817 22.71712 22.76760 22.80395 31.49589 31.52955 31.62426 41.61429 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 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.274132 -0.260464 -0.341122 -0.407542 -0.225465 -0.046427 -0.071954 -0.060591 -0.582345 0.336070 0.370795 0.163748 0.262483 -0.731342 -0.723968 -0.430042 -0.679125 -0.740174 -0.405469 -0.393489 -0.215587 0.237790 0.233059 0.258588 0.256744 0.206244 0.303974 0.193891 0.212196 0.257933 0.196614 0.213632 0.230504 0.270519 0.230081 0.220222 0.254595 0.224013 0.236656 0.209925 0.249601 0.305268 0.231471 0.222625 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N C C C C C C C C C C C C C C C C C -0.274132 -0.260464 -0.037148 -0.102275 0.012325 0.186632 0.186633 -0.060591 -0.119358 0.336070 0.370795 0.163748 0.262483 -0.067323 -0.083218 -0.159523 0.025773 -0.069580 -0.155868 -0.162018 0.007038 0.00000 2.01192339e+00 -5.61153383e-01 -4.73557751e-01 2.50300424e+02 3.30275046e+00 2.27762344e+02 -7.88316729e+00 1.63978541e+01 1.41486126e+02 -14.4141 -9.2778 -0.0010 -0.0004 0.0003 9.1274 41.8521 61.9603 67.0237 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.7403 61.8648 66.8464 87.4749 93.8817 102.4947 129.2227 157.3860 165.6839 187.5652 194.2098 205.6561 215.5851 227.4459 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