Gaussian 09 GINC-KIMIK2020 CBGUSER 000017480 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.2267999999998 0 1 AuxInfo=1/0/N:12,13,7,8,22,23,18,20,19,21,14,16,15,17,6,4,10,11,5,9,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.3,23.1/rA:49O1NNCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s4;s2;s2;s1s3s5;s5;s5;s7;s8;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s4;s4;s5;s6;s6;s7;s7;s8;s8;s3;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31757.inp" -scrdir="/scratch/" chk=000017480.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000017480 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R49 R50 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 9 4 7 8 6 9 33 6 24 25 9 10 11 26 27 28 12 29 30 13 31 32 14 16 15 17 34 35 36 37 38 39 18 40 19 41 20 42 21 43 22 44 23 45 22 46 23 47 48 49 1.2297 1.4625 1.4622 1.4625 1.4375 1.3927 1.0158 1.5216 1.0952 1.0985 1.5315 1.5236 1.5245 1.102 1.0962 1.0925 1.5192 1.0932 1.0972 1.5193 1.0948 1.0973 1.3792 1.3792 1.3787 1.3787 1.0943 1.0955 1.096 1.0944 1.0955 1.0961 1.3949 1.0857 1.3949 1.0858 1.3949 1.0837 1.3949 1.0845 1.3948 1.0861 1.3947 1.0861 1.3949 1.0861 1.3949 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 A87 4 4 7 6 6 9 2 2 2 6 6 24 9 9 9 10 10 11 3 3 3 4 4 27 2 2 2 12 12 29 2 2 2 13 13 31 1 1 3 5 5 14 5 5 15 7 7 7 34 34 35 8 8 8 37 37 38 10 10 18 11 11 19 10 10 20 11 11 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 8 9 33 33 6 24 25 24 25 25 10 11 26 11 26 26 4 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 3 5 5 14 16 16 15 17 17 34 35 36 35 36 36 37 38 39 38 39 39 18 40 40 19 41 41 20 42 42 21 43 43 22 44 44 23 45 45 22 46 46 23 47 47 20 48 48 21 49 49 110.4615 110.449 110.4593 122.5538 117.9362 119.4922 110.3426 111.3269 111.5627 106.317 110.0713 107.0412 112.1346 113.127 105.7494 113.0122 106.5238 105.5548 111.2342 109.2039 103.691 111.0651 112.862 108.4804 111.1904 111.3688 112.1386 104.1592 109.9064 107.7312 111.1908 110.5948 111.9735 105.6646 109.5794 107.5847 124.1599 123.2536 112.5865 118.8395 118.8521 122.3085 118.8046 118.821 122.3743 112.4799 111.7935 109.5927 108.9847 106.444 107.2779 112.5545 111.8824 109.4514 109.1261 106.3464 107.1941 118.8448 121.683 119.472 118.8136 121.6706 119.5157 118.8358 123.2753 117.875 118.8075 123.0934 118.0935 120.0032 119.9992 119.9976 119.9995 119.9982 120.0023 120.0062 120.0198 119.9733 120.0029 120.0172 119.9796 120.0016 120.0002 119.9981 120.0022 120.0023 119.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 9 9 9 33 33 33 6 6 33 33 2 2 2 24 24 24 25 25 25 10 10 11 11 26 26 9 9 11 11 26 26 9 9 10 10 26 26 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 5 5 16 16 5 5 14 14 5 5 17 17 5 5 15 15 10 10 40 40 11 11 41 41 10 10 42 42 11 11 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 2 2 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 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 6 24 25 6 24 25 12 29 30 12 29 30 13 31 32 13 31 32 4 27 28 4 27 28 1 5 1 5 3 27 28 3 27 28 3 27 28 1 3 1 3 1 3 14 16 14 16 14 16 15 17 15 17 15 17 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 40 18 40 20 42 20 42 19 41 19 41 21 43 21 43 22 44 22 44 23 45 23 45 22 46 22 46 23 47 23 47 20 48 20 48 21 49 21 49 18 48 18 48 19 49 19 49 59.1085 176.9106 -63.5802 -178.3917 -60.5895 58.9196 -177.5011 -61.8169 58.9967 60.0051 175.6893 -63.4971 57.4976 174.5651 -65.4586 179.9988 -62.9338 57.0425 -90.0027 32.9312 148.4195 88.4522 -148.6139 -33.1256 0.0009 179.887 -178.4309 1.4553 178.7919 56.9335 -65.1422 57.9484 -63.91 174.0143 -57.6503 -179.5087 58.4156 -34.2681 145.8445 94.9767 -84.9107 -149.9728 30.1398 -89.9817 90.0096 140.7137 -39.295 25.2526 -154.756 150.0195 -29.9956 -81.1859 98.799 34.8527 -145.1624 -74.7453 48.2536 167.0596 165.1989 -71.8022 47.0039 50.0223 173.0212 -68.1728 -75.803 47.5053 166.1705 164.1616 -72.5301 46.1351 48.5185 171.8268 -69.508 179.9939 0.1777 0.0028 -179.8134 -179.9849 -1.3739 0.0061 178.6172 179.9918 0.0903 0.0074 -179.8941 -179.9841 -0.8596 0.0003 179.1247 -0.0104 -179.928 179.81 -0.1076 -0.0085 -179.957 179.8952 -0.0534 -0.0075 179.6808 -178.6938 0.9944 -0.0069 179.7992 -179.1754 0.6307 0.0091 -179.902 179.9266 0.0156 0.002 -179.9302 179.9505 0.0184 0.0 179.911 -179.6884 0.2227 0.0058 179.938 -179.8004 0.1318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 294 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 15348 LenP2D= 47043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.94D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00171 0.00224 0.00280 0.00413 0.00437 0.00491 0.00517 0.00572 0.01054 0.01317 0.01486 0.01608 0.01664 0.02148 0.02155 0.02157 0.02157 0.02158 0.02159 0.02159 0.02170 0.02172 0.02202 0.02205 0.02262 0.02264 0.02316 0.02333 0.02336 0.02519 0.03698 0.04502 0.04568 0.04899 0.05018 0.05514 0.05552 0.05583 0.05656 0.05699 0.05754 0.05791 0.05937 0.06004 0.06313 0.06604 0.09253 0.09551 0.09749 0.10144 0.12717 0.12951 0.13116 0.13549 0.15533 0.15599 0.15913 0.15975 0.15992 0.15994 0.16000 0.16000 0.16001 0.16005 0.16008 0.16019 0.16035 0.16050 0.16087 0.16159 0.16264 0.18735 0.19385 0.19540 0.21325 0.21642 0.21995 0.21999 0.22010 0.22031 0.22369 0.23181 0.23664 0.23787 0.24254 0.25296 0.26209 0.27385 0.28339 0.29350 0.29514 0.30509 0.30737 0.30965 0.31760 0.33495 0.33648 0.33966 0.34030 0.34120 0.34153 0.34187 0.34222 0.34257 0.34334 0.34402 0.34604 0.34641 0.34741 0.35166 0.35262 0.35263 0.35265 0.35270 0.35276 0.35298 0.35311 0.35334 0.35548 0.35898 0.37804 0.39308 0.40604 0.41126 0.42375 0.42469 0.43187 0.43320 0.44986 0.45593 0.46320 0.46490 0.46506 0.46721 0.47530 0.48370 0.49027 0.49085 0.51049 0.88251 RFO step: Lambda=-1.79715635D-08. 1 2 0.00125381 0.00000056 0.00000027 0.00000006 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 R49 R50 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 A85 A86 A87 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 2.40383 2.80415 2.80916 2.81036 2.78982 2.60949 1.92858 2.93467 2.09665 2.09512 2.92464 2.90748 2.91126 2.09353 2.08261 2.08649 2.91359 2.09079 2.11854 2.91181 2.08828 2.11913 2.67774 2.67963 2.68108 2.68027 2.08748 2.08666 2.09027 2.08808 2.08805 2.09024 2.67167 2.07456 2.66881 2.07426 2.66767 2.06690 2.67080 2.06946 2.67013 2.07112 2.67212 2.07116 2.67388 2.07101 2.67135 2.07130 2.07095 2.07084 1.99362 1.97760 1.98160 2.11806 2.08272 2.08153 1.93866 1.94237 1.92763 1.88545 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0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00017 0.00020 0.00023 0.00020 0.00023 0.00026 -0.00078 -0.00076 -0.00082 -0.00081 -0.00079 -0.00085 -0.00012 -0.00028 -0.00023 -0.00024 -0.00039 -0.00034 -0.00006 -0.00005 -0.00004 -0.00020 -0.00019 -0.00017 -0.00010 -0.00010 0.00003 0.00004 0.00012 0.00014 0.00016 0.00008 0.00010 0.00012 0.00008 0.00010 0.00012 -0.00011 -0.00011 -0.00005 -0.00006 -0.00013 -0.00014 -0.00018 -0.00019 -0.00022 -0.00023 -0.00017 -0.00018 0.00005 0.00007 0.00015 0.00016 0.00013 0.00014 -0.00061 -0.00054 -0.00056 -0.00052 -0.00045 -0.00047 -0.00060 -0.00052 -0.00055 -0.00002 -0.00001 -0.00001 0.00010 0.00012 0.00012 0.00010 0.00012 0.00012 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 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0.00005 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00001 0.00003 0.00005 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 2.40380 2.80423 2.80913 2.81038 2.78982 2.60951 1.92858 2.93464 2.09664 2.09509 2.92468 2.90744 2.91131 2.09353 2.08261 2.08650 2.91358 2.09080 2.11855 2.91181 2.08827 2.11913 2.67775 2.67963 2.68107 2.68029 2.08749 2.08666 2.09026 2.08808 2.08805 2.09023 2.67167 2.07456 2.66883 2.07427 2.66768 2.06689 2.67079 2.06946 2.67014 2.07112 2.67211 2.07117 2.67388 2.07101 2.67136 2.07130 2.07095 2.07084 1.99341 1.97765 1.98162 2.11805 2.08272 2.08151 1.93861 1.94241 1.92764 1.88552 1.90485 1.86257 1.92874 1.95175 1.88515 1.96646 1.86044 1.86602 1.96427 1.88984 1.90381 1.89657 1.91991 1.88771 1.97834 1.87432 1.95032 1.88791 1.90798 1.85985 1.97889 1.88184 1.93391 1.89674 1.90588 1.86248 2.12496 2.14817 2.01005 2.08655 2.12022 2.07641 2.06819 2.14177 2.07286 1.95885 1.92044 1.92347 1.88561 1.87513 1.89868 1.95914 1.92478 1.91738 1.89018 1.87972 1.89080 2.10795 2.08780 2.08744 2.11022 2.08589 2.08703 2.09953 2.08660 2.09693 2.10005 2.08237 2.10067 2.09361 2.09285 2.09672 2.09475 2.09188 2.09656 2.10252 2.08801 2.09266 2.10440 2.08586 2.09293 2.08634 2.09782 2.09902 2.08409 2.09861 2.10048 2.10903 -2.07256 -0.00706 -1.86836 0.23324 2.29874 -2.73372 -0.64955 1.38410 1.24556 -2.95345 -0.91980 1.10449 -3.07801 -1.04574 -2.86716 -0.76647 1.26581 -1.39505 0.70173 2.75225 1.70058 -2.48582 -0.43530 -0.01449 3.13098 -3.11016 0.03532 3.05994 0.96705 -1.09646 0.92500 -1.16790 3.05177 -1.09384 3.09645 1.03294 -1.01962 2.11803 1.18607 -1.95946 -3.04855 0.08910 -1.99535 1.14561 2.09038 -1.05185 0.04889 -3.09334 2.52053 -0.65025 -1.57767 1.53473 0.46050 -2.71028 -1.13898 0.96132 3.05509 3.06783 -1.11505 0.97872 1.04927 -3.13362 -1.03985 -1.07085 1.03845 3.12137 3.12011 -1.05377 1.02915 1.09470 -3.07918 -0.99626 -3.13960 0.00057 0.00261 -3.14040 -3.14039 -0.01580 0.00057 3.12516 3.11163 -0.01880 -0.00195 -3.13238 -3.11388 0.04309 -0.00155 -3.12776 -0.00272 3.13898 3.14029 -0.00119 0.00270 -3.13964 3.13312 -0.00922 -0.00365 3.13774 -3.12814 0.01325 0.00433 -3.13818 3.13038 -0.01213 -0.00036 -3.14158 3.14112 -0.00010 0.00008 3.14056 -3.14077 -0.00029 0.00353 -3.13843 -3.13786 0.00336 -0.00357 3.13914 3.13894 -0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.006339 0.001254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.898656e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 9 4 7 8 6 9 33 6 24 25 9 10 11 26 27 28 12 29 30 13 31 32 14 16 15 17 34 35 36 37 38 39 18 40 19 41 20 42 21 43 22 44 23 45 22 46 23 47 48 49 1.272 1.4839 1.4865 1.4872 1.4763 1.3809 1.0206 1.553 1.1095 1.1087 1.5477 1.5386 1.5406 1.1078 1.1021 1.1041 1.5418 1.1064 1.1211 1.5409 1.1051 1.1214 1.417 1.418 1.4188 1.4183 1.1046 1.1042 1.1061 1.105 1.105 1.1061 1.4138 1.0978 1.4123 1.0977 1.4117 1.0938 1.4133 1.0951 1.413 1.096 1.414 1.096 1.415 1.0959 1.4136 1.0961 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 A86 A87 4 4 7 6 6 9 2 2 2 6 6 24 9 9 9 10 10 11 3 3 3 4 4 27 2 2 2 12 12 29 2 2 2 13 13 31 1 1 3 5 5 14 5 5 15 7 7 7 34 34 35 8 8 8 37 37 38 10 10 18 11 11 19 10 10 20 11 11 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 8 9 33 33 6 24 25 24 25 25 10 11 26 11 26 26 4 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 3 5 5 14 16 16 15 17 17 34 35 36 35 36 36 37 38 39 38 39 39 18 40 40 19 41 41 20 42 42 21 43 43 22 44 44 23 45 45 22 46 46 23 47 47 20 48 48 21 49 49 114.2258 113.3083 113.5373 121.356 119.3312 119.2629 111.0771 111.2895 110.4453 108.0284 109.1417 106.7197 110.4967 111.8347 108.0139 112.6684 106.5985 106.9155 112.5427 108.2855 109.0754 108.662 110.0066 108.1587 113.3489 107.3965 111.7468 108.1643 109.3192 106.5604 113.3846 107.8251 110.8004 108.6769 109.1974 106.7105 121.7495 123.0797 115.1703 119.5543 121.4746 118.9711 118.4959 122.7169 118.7666 112.23 110.0359 110.2098 108.0346 107.4382 108.786 112.2505 110.2792 109.8582 108.3 107.7012 108.3352 120.775 119.6227 119.6023 120.906 119.5129 119.5781 120.294 119.5524 120.1464 120.3234 119.3093 120.3613 119.9554 119.9121 120.1325 120.0203 119.8557 120.1239 120.4646 119.6348 119.9006 120.5733 119.5104 119.9163 119.5393 120.1957 120.265 119.4098 120.2414 120.3488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 9 9 9 33 33 33 6 6 33 33 2 2 2 24 24 24 25 25 25 10 10 11 11 26 26 9 9 11 11 26 26 9 9 10 10 26 26 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 5 5 16 16 5 5 14 14 5 5 17 17 5 5 15 15 10 10 40 40 11 11 41 41 10 10 42 42 11 11 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 2 2 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 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 6 24 25 6 24 25 12 29 30 12 29 30 13 31 32 13 31 32 4 27 28 4 27 28 1 5 1 5 3 27 28 3 27 28 3 27 28 1 3 1 3 1 3 14 16 14 16 14 16 15 17 15 17 15 17 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 40 18 40 20 42 20 42 19 41 19 41 21 43 21 43 22 44 22 44 23 45 23 45 22 46 22 46 23 47 23 47 20 48 20 48 21 49 21 49 18 48 18 48 19 49 19 120.8186 -118.7733 -0.4279 -107.0615 13.3465 131.692 -156.5893 -37.1779 79.3449 71.4007 -169.1879 -52.665 63.2863 -176.3475 -59.9088 -164.2586 -43.8924 72.5462 -79.9241 40.211 157.6988 97.4862 -142.3787 -24.891 -0.8058 179.4244 -178.2178 2.0124 175.2955 55.3781 -62.8538 52.9759 -66.9416 174.8265 -62.6961 177.3865 59.1545 -58.4403 121.3261 67.9315 -112.3021 -174.6879 5.0785 -114.2902 65.6684 119.8051 -60.2363 2.8348 -177.2066 144.4287 -37.2444 -90.3918 87.935 26.3901 -155.2831 -65.2099 55.1242 175.092 175.8194 -63.8465 56.1213 60.168 -179.4979 -59.5301 -61.3466 59.5068 178.8485 178.7714 -60.3753 58.9664 62.7256 -176.421 -57.0794 -179.8907 0.0269 0.1496 -179.9328 -179.9266 -0.8975 0.0323 179.0614 178.2836 -1.079 -0.1105 -179.4731 -178.4124 2.4673 -0.0899 -179.2102 -0.1573 179.8499 179.9251 -0.0677 0.1538 -179.8887 179.516 -0.5266 -0.2074 179.7797 -179.2306 0.7565 0.2487 -179.8037 179.3598 -0.6927 -0.018 -179.9984 179.9747 -0.0057 0.0044 179.9412 -179.9529 -0.0161 0.1996 -179.8201 -179.7875 0.1929 -0.2047 179.8586 179.848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 284.2267999999998 AuxInfo=1/0/N:12,13,7,8,22,23,18,20,19,21,14,16,15,17,6,4,10,11,5,9,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.3,23.1/rA:49O1NNCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s4;s2;s2;s1s3s5;s5;s5;s7;s8;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s4;s4;s5;s6;s6;s7;s7;s8;s8;s3;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.573252 0.000000 2.318407 3.722297 0.000000 3.519726 1.462499 2.442545 0.000000 2.433724 5.941452 2.433872 4.567469 0.000000 2.863287 2.449754 1.437508 1.521582 3.805448 0.000000 5.495958 1.462250 4.186478 2.402551 6.591421 2.858047 0.000000 5.534204 1.462452 4.844130 2.402535 6.872646 3.752799 2.402480 0.000000 1.229665 4.571581 1.392726 3.299459 1.531527 2.482073 5.298888 5.587103 0.000000 2.894506 7.103158 3.690671 5.819295 1.523574 4.938543 7.791046 8.079699 2.534802 0.000000 3.337525 6.308500 3.225350 4.860763 1.524548 4.537355 7.072994 6.967155 2.550289 2.541965 0.000000 6.703242 2.460105 5.627107 3.758431 8.021777 4.236445 1.519201 2.882138 6.661994 9.148864 8.538586 0.000000 5.220477 2.460328 5.089272 2.856880 6.713742 4.248773 3.758867 1.519262 5.480324 7.809784 6.646973 4.278427 0.000000 3.709888 7.763312 4.260550 6.563905 2.500138 5.436169 8.265491 8.888735 3.334867 1.379213 3.715953 9.579761 8.777643 0.000000 4.662059 7.375266 4.218167 5.912800 2.500131 5.579677 8.005047 7.997777 3.765291 3.264984 1.378725 9.507284 7.757536 4.192602 0.000000 3.311954 7.727111 4.652395 6.467781 2.500326 5.806186 8.601374 8.552738 3.335307 1.379244 2.926009 9.917958 8.042028 2.416191 3.664304 0.000000 3.304370 5.911977 3.570246 4.531504 2.500288 4.603856 6.895107 6.331766 2.878190 3.420335 1.378661 8.289790 5.765428 4.738426 2.416019 3.396415 0.000000 4.683770 8.948129 5.579065 7.804831 3.781934 6.674503 9.488953 10.072718 4.558853 2.388340 4.850135 10.743147 9.876611 1.394877 5.248128 2.789892 5.776470 0.000000 5.695095 8.027303 5.274296 6.589361 3.781948 6.530498 8.719563 8.431543 4.889663 4.513712 2.387527 10.205345 8.080395 5.515217 1.394865 4.633118 2.789797 6.473309 0.000000 4.375237 8.916663 5.883660 7.724110 3.782034 6.979066 9.782816 9.777453 4.559101 2.388292 4.275256 11.045665 9.229007 2.789739 4.836657 1.394919 4.738332 2.415923 5.740554 0.000000 4.649563 6.707947 4.772059 5.384654 3.782011 5.719376 7.713287 6.871688 4.244477 4.627243 2.387412 9.082076 6.193195 5.940658 2.789647 4.424167 1.394883 6.908477 2.415906 5.657828 0.000000 4.962546 9.470300 6.273574 8.318826 4.281279 7.357007 10.184846 10.476301 5.061090 2.757706 5.075303 11.424998 10.080195 2.415930 5.518229 2.416121 5.776451 1.394755 6.570582 1.394890 6.788771 0.000000 5.689969 7.729091 5.505249 6.358968 4.281264 6.590639 8.587080 7.919549 5.082089 5.074317 2.756716 10.009854 7.374385 6.266866 2.415863 4.953625 2.416039 7.210751 1.394740 6.104283 1.394877 7.140730 0.000000 3.005121 2.122159 2.632026 1.095242 4.284465 2.109781 3.366825 2.677841 3.023916 5.443766 4.437702 4.575126 2.497906 6.353434 5.607957 5.880955 3.864347 7.524501 6.212920 7.130023 4.699538 7.864661 5.823987 0.000000 4.179972 2.127575 2.689440 1.098527 4.690728 2.160846 2.706869 2.669641 3.692344 6.093285 4.733648 4.123261 3.219154 6.877437 5.596111 6.782350 4.436473 8.189833 6.133101 8.110119 5.097281 8.735553 5.911683 1.763946 0.000000 3.216413 6.154194 2.452619 4.796253 1.101951 3.868606 6.571185 7.174432 2.115666 2.119099 2.107024 8.030660 7.230017 2.555045 2.579456 3.338683 3.296128 3.931259 3.940846 4.480273 4.443066 4.714523 4.698232 4.754945 4.791817 0.000000 2.573694 2.696643 2.074783 2.171606 4.095338 1.096196 3.204228 4.054249 2.626686 4.951535 5.024896 4.333230 4.423202 5.356342 6.179017 5.739480 5.053639 6.458172 7.201723 6.779185 6.262985 7.095083 7.237889 2.479632 3.078616 4.291597 0.000000 3.799688 2.785255 2.000881 2.191023 4.385547 1.092543 2.599108 4.141105 3.257068 5.527816 5.174890 3.966842 4.940939 5.827246 6.047454 6.548178 5.421819 7.088722 7.028808 7.692195 6.498453 7.928122 7.227242 3.050018 2.527170 4.179625 1.776106 0.000000 5.218442 2.120880 3.836068 2.687353 6.258344 2.509710 1.093188 3.364676 4.978095 7.366754 6.949191 2.077387 4.574693 7.676982 7.869670 8.283951 6.959640 8.870631 8.729771 9.400712 7.919334 9.664623 8.752196 3.679859 3.110529 6.139910 2.731908 1.972644 0.000000 5.984152 2.133365 4.351838 2.678342 6.717936 3.240550 1.097203 2.713831 5.588626 8.037242 7.046807 2.155670 4.118332 8.537813 7.830627 8.895772 6.911949 9.830687 8.449246 10.143037 7.605815 10.565710 8.345944 3.703941 2.517234 6.591535 3.871115 2.836362 1.769040 0.000000 6.360465 2.112758 5.767786 3.359584 7.857071 4.555932 2.685670 1.094801 6.509221 9.010166 8.022906 2.536669 2.098795 9.767304 9.076234 9.475516 7.381423 10.914801 9.524589 10.654432 7.926406 11.322091 8.996852 3.657493 3.699643 8.153637 4.701345 4.843293 3.666738 3.121012 0.000000 6.089816 2.131646 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4.464581 9.895064 9.980121 9.778931 9.070808 10.943924 10.879450 10.833666 10.048109 11.383622 10.914658 4.880180 4.241205 8.302369 4.571439 4.014973 2.519977 3.104687 3.111586 4.337142 6.243867 1.787398 0.000000 7.842325 3.475457 6.802334 4.631353 9.145504 5.501489 2.186087 4.139988 7.817819 10.292726 9.642095 1.106124 5.464302 11.007376 10.473321 10.855363 9.602670 12.163526 11.202508 12.021096 10.388827 12.638402 11.166306 5.418073 4.547469 9.119654 5.842442 5.156323 2.472585 2.519759 3.666164 4.587025 7.085458 1.782160 1.797069 0.000000 2.714985 2.840861 3.777511 2.788653 5.094771 3.013313 4.281013 2.210115 3.624622 5.723058 5.609248 5.096358 1.104962 6.829042 6.951846 5.621488 5.161577 7.701253 7.764496 6.647567 6.209633 7.624223 7.446388 2.340656 3.856324 5.770726 2.371075 3.910712 4.884418 4.639097 3.103742 2.567963 4.771703 5.002622 5.155099 6.144480 0.000000 4.133614 2.796854 4.639475 3.443197 6.382253 3.467820 4.080584 2.185267 4.852422 6.903981 7.138574 4.353880 1.104951 7.803140 8.452433 6.876101 6.859630 8.583541 9.372719 7.744112 7.963353 8.559393 9.159558 3.531956 4.512707 6.900458 2.647181 3.947124 4.782554 4.700206 2.507081 3.105274 5.546473 4.136248 4.159808 5.459690 1.791252 0.000000 4.434071 3.474127 5.507200 4.053831 6.857178 4.544954 4.647411 2.180749 5.406744 7.419745 7.273483 5.057754 1.106109 8.531974 8.613842 7.159361 6.650054 9.310661 9.313520 8.065530 7.531361 9.102624 8.834002 3.693465 5.063805 7.554191 3.873891 5.264560 5.532496 4.869880 2.492063 2.495817 6.476599 4.582384 5.217428 6.098910 1.785400 1.792579 0.000000 4.720984 7.930015 4.139751 6.652943 2.745519 5.466659 8.938356 8.659939 3.787063 2.179650 3.869825 10.054521 8.133652 1.097807 4.075755 3.438205 5.125794 2.176544 5.416686 3.914324 6.244034 3.439631 6.373693 6.631856 6.784578 2.282969 5.665151 5.722749 8.516463 9.504464 9.643395 8.953989 3.799339 10.671152 9.729738 10.789694 7.205773 8.097833 8.952776 0.000000 5.047740 7.946177 4.579670 6.464117 2.723917 6.007993 8.711011 8.629753 4.093655 3.438103 2.179926 10.133389 8.498748 3.752220 1.097654 4.456764 3.437132 4.926022 2.174795 5.479441 3.912396 5.682536 3.439691 6.149545 6.218171 2.355730 6.578109 6.515134 8.261308 8.884232 9.705494 8.502235 4.170345 10.751281 10.175779 10.717598 7.518219 8.887509 9.242198 3.491443 0.000000 2.664464 7.053683 4.427911 5.960276 2.784302 5.350861 8.392438 7.016683 3.068612 2.176449 3.030228 9.564000 6.095221 3.433732 4.196243 1.093756 2.899979 3.921027 5.022400 2.177148 4.001861 3.444199 4.946679 5.291384 6.525450 3.831776 5.065213 6.265213 8.489865 8.687784 8.043621 7.014580 4.998818 9.766407 9.507762 10.503028 5.006919 6.419186 6.457885 4.342209 4.746049 0.000000 2.325775 5.804786 3.883899 4.632763 2.808302 4.663387 6.950277 5.747726 2.708389 3.503888 2.175232 8.302062 5.277241 4.901211 3.433423 3.316545 1.095110 5.868584 3.921957 4.622709 2.182061 5.757510 3.447913 3.717159 4.999718 3.793879 4.711949 5.705844 7.079445 6.975973 6.830384 5.420128 4.484275 8.501769 8.510232 9.132751 4.224835 5.955919 5.655380 5.421576 4.341104 2.497149 0.000000 6.216882 9.828838 6.227316 8.680936 4.732378 7.388650 10.980970 10.370621 5.655375 3.450938 5.732394 11.976652 9.552010 2.178383 5.979455 3.923313 6.750868 1.095987 7.147293 3.439092 7.804573 2.180017 7.985675 8.590125 8.998235 4.642107 7.286947 7.659377 10.667446 11.609996 11.311750 10.733777 6.090253 12.494341 11.548180 12.799905 8.621413 9.390961 10.232715 2.502619 5.497116 5.016998 6.913879 0.000000 6.571623 9.279374 6.509946 7.836452 4.720058 7.794752 9.919831 9.781398 5.901003 5.430045 3.452180 11.436783 9.782043 5.970760 2.176437 6.024902 3.922890 6.961946 1.096013 7.007361 3.437469 7.433129 2.180897 7.303672 7.482915 4.677409 8.388348 8.427310 9.549836 9.821823 10.855867 9.379281 6.232945 11.973455 11.687634 11.944326 8.809797 10.388856 10.369106 5.894889 2.499719 6.001470 5.017943 7.577802 0.000000 4.840496 9.136348 6.421667 8.161589 4.751618 7.303243 10.541586 9.043026 5.199345 3.444115 5.197941 11.568710 7.887979 3.912445 6.057901 2.173446 5.258349 3.437157 6.848380 1.095931 6.153296 2.179267 6.894755 7.601574 8.803956 5.567423 6.830782 8.073405 10.646683 10.951238 9.982695 9.177128 6.902054 11.731638 11.363010 12.560148 6.888540 7.988535 8.138611 5.010247 6.364710 2.502914 4.958512 4.346312 7.656415 0.000000 4.807071 7.534064 6.045344 6.416329 4.768632 6.818177 8.424206 7.369672 5.041080 5.468794 3.445251 9.859374 7.165772 6.750454 3.910839 5.231194 2.173715 7.654649 3.436201 6.352323 1.096083 7.484867 2.178355 5.421658 6.513427 5.544481 7.025471 7.825484 8.557134 8.144670 8.390345 6.717019 6.452741 10.010437 10.278816 10.554839 6.241634 8.029133 7.355458 7.208129 5.008470 4.432793 2.506806 8.658247 4.345907 6.524853 0.000000 6.270692 10.348782 7.139435 9.312223 5.478643 8.153329 11.680468 10.541486 6.200230 3.940261 6.244120 12.651473 9.455957 3.442030 6.775881 3.446520 6.809349 2.180622 7.744997 2.183154 7.775575 1.095900 8.206505 8.992289 9.844476 5.878430 7.779423 8.663316 11.595274 12.240867 11.466489 10.836293 7.337927 12.970349 12.280946 13.593566 8.498290 9.351302 9.893613 4.345774 6.670470 4.349417 6.745155 2.514347 8.335839 2.513615 8.389419 0.000000 6.491252 9.117079 7.096098 7.828459 5.483671 8.134208 9.806320 9.261336 6.269044 6.218058 3.944295 11.327750 9.242418 7.180533 3.442258 6.337190 3.448484 8.111843 2.182012 7.374296 2.182792 8.201259 1.095840 7.019846 7.619326 5.884554 8.580317 8.981228 9.691171 9.505699 10.302662 8.632861 7.153493 11.658389 11.744896 11.882929 8.305778 10.043798 9.592432 7.403981 4.345568 5.887809 4.353961 8.943669 2.515999 7.729541 2.513962 9.087134 0.000000 0.3459211 0.1265579 0.1070384 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= 269 269 269 270 270 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 15236 LenP2D= 46650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.96D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 271 271 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -960.648707461467 -960.680892346726 -0.032184885260 -960.947328803915 -0.266436457189 -960.084404663202 0.862924140713 -961.046208410053 -0.961803746851 -961.121426139580 -0.075217729527 -961.123799222400 -0.002373082821 -961.123947417291 -0.000148194891 -961.124031987558 -0.000084570267 -961.124075816975 -0.000043829418 -961.124074756614 0.000001060361 -961.124076725257 -0.000001968643 -961.124076985413 -0.000000260156 -961.124077054534 -0.000000069121 -961.124077059184 -0.000000004650 -961.124077059448 -0.000000000263 -961.124077059466 -0.000000000019 -961.124077059487 -0.000000000021 -961.124077059 18 9.577329578829e+02 -5.959688104192e+03 2.178861639956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.51887432e-01 -8.28850374e-01 1.41003869e+00 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011012080 0.019997324 -0.043974828 -0.002027910 0.001324926 -0.000494847 -0.022921702 -0.001331262 -0.006756482 -0.004641424 0.010866474 -0.005500861 -0.005202618 0.000848164 0.015493131 -0.000512873 0.004221832 0.008702206 0.010461982 0.018156622 -0.004253614 0.000760155 0.003728934 -0.019420440 -0.004369372 -0.019739824 0.042365837 0.034439228 -0.026103740 0.010798028 0.011677444 0.045321380 0.000648034 0.012992376 0.000677620 0.005685723 0.000480019 -0.010801724 -0.008124126 -0.008346797 0.015809646 0.008944059 -0.010744684 -0.013288817 0.013251652 -0.012989211 -0.001260522 -0.021707939 0.008323503 -0.016668763 -0.019192642 -0.004334446 0.011238640 0.007264379 -0.007853695 -0.006622427 0.009105169 -0.005456826 -0.002224925 -0.010043422 0.004718325 -0.007091974 -0.009287732 -0.010910941 0.006889365 -0.004306294 -0.000833575 -0.013902590 -0.002614774 0.000510335 -0.000415320 -0.005199529 -0.000457590 -0.011649559 0.010552778 -0.001107203 0.002313041 0.005534550 0.001744557 0.002239123 -0.004934704 0.009700474 0.004389064 0.003576663 -0.009177811 0.001601413 0.001311033 0.000432906 -0.011382584 0.010891562 0.005246068 0.005126503 0.003558993 0.003152610 -0.011330213 0.010139520 -0.003527589 -0.002325039 0.002232288 0.005100259 -0.003208174 -0.002920895 -0.002344619 0.002083331 -0.005040071 0.002979238 0.003362394 0.005584999 -0.006006786 -0.002695434 -0.000265222 -0.002129831 0.005423984 -0.000942736 0.004204597 -0.004144294 -0.003918949 0.004685778 0.000150422 0.005851542 -0.002356306 0.005336700 0.004426832 0.005363551 -0.006410027 0.000884240 0.003032803 0.008107072 -0.001747834 -0.002689334 0.005478839 0.003311578 -0.003549012 -0.004028789 0.004295647 -0.003217580 -0.001581539 -0.005755832 0.002870549 -0.003337222 -0.005229161 -0.005564335 0.003583953 -0.002063532 -0.000614769 -0.006732005 -0.000713976 0.045321380 0.010564611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -961.153131908618 -961.153193755564 -0.000061846947 -961.153019086906 0.000174668658 -961.153017327702 0.000001759204 -961.153020159125 -0.000002831423 -961.153020249397 -0.000000090272 -961.153020338965 -0.000000089568 -961.153020352796 -0.000000013830 -961.153020353226 -0.000000000430 -961.153020353301 -0.000000000075 -961.153020353289 0.000000000012 -961.153020353 11 9.560783139919e+02 -5.903822220211e+03 2.152093891925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.732508 -14.030520 -13.980100 -10.000799 -9.927594 -9.926551 -9.918046 -9.916498 -9.915023 -9.914673 -9.909336 -9.904946 -9.904188 -9.903305 -9.903022 -9.902651 -9.902267 -9.900774 -9.899558 -9.896962 -9.895309 -9.879458 -9.867551 -0.945952 -0.845669 -0.825629 -0.783281 -0.768778 -0.723571 -0.685732 -0.676104 -0.671286 -0.670295 -0.667087 -0.642335 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1.359113 1.391809 1.463506 1.505616 1.526679 1.529218 1.550261 1.779663 22.276628 22.379388 22.494148 22.506926 22.542830 22.555805 22.563075 22.564354 22.567124 22.574901 22.636532 22.646818 22.653889 22.662321 22.664993 22.692326 22.696369 22.714364 22.777023 22.797324 31.498683 31.545099 41.588916 29.117169 22.045406 22.049792 15.956906 15.955059 15.958033 15.955438 15.959508 15.955297 15.958201 15.959283 15.955737 15.954897 15.956066 15.954942 15.955814 15.955955 15.956207 15.955770 15.954272 15.954333 15.957109 15.956644 2.436855 2.074424 1.773524 1.474315 1.493254 1.505689 1.461904 1.439193 1.597553 1.621962 1.629640 1.528999 1.598501 1.542789 1.388857 1.391598 1.488441 1.495130 1.588340 1.434513 1.335926 1.160811 0.986742 1.240218 1.256262 1.148754 1.198275 1.359149 1.323730 1.103350 1.353291 1.489971 1.230618 1.108703 1.192748 1.203616 1.376982 1.248068 1.283928 1.687848 1.282030 1.212344 1.147480 1.319607 1.059451 1.204772 1.317762 1.239786 1.359964 1.221093 1.321239 1.354811 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1.971942 1.940113 2.225067 2.210727 2.179837 2.897524 3.277735 2.413317 1.816472 2.078803 1.909292 2.090904 1.990937 2.760301 2.827145 2.304764 2.324308 2.322652 2.334531 2.568669 2.637238 2.763463 2.673940 2.728547 2.652281 2.567761 2.880286 2.882488 2.855494 2.918167 2.931748 2.951428 2.944144 2.885816 2.828169 2.739111 3.002821 2.927416 2.956197 3.016601 2.908111 2.914917 2.728572 2.872111 2.622679 2.782341 2.860156 2.687152 2.685626 2.661783 2.689379 2.646836 2.643388 2.683618 2.706275 2.603053 2.686658 2.727504 2.750204 2.904338 2.802333 2.837182 2.908026 2.908724 2.783493 2.720576 2.767663 2.975646 3.052377 3.648162 3.182326 3.562222 5.195532 57.410757 57.405324 57.403514 57.400561 57.408130 57.407051 57.406871 57.406188 57.408501 57.405167 57.385231 57.398483 57.382486 57.382389 57.394686 57.398097 57.397877 57.392180 57.382416 57.384606 80.072379 80.072091 105.842905 9.560783139919D+02 PT23340.200S 2017-04-22T19:43:28.000+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 45 46 47 48 49 O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.208182 -0.040025 -0.355762 -0.316080 -0.546887 -0.450995 -0.315911 -0.326750 0.174682 0.545312 0.497364 -0.744464 -0.743040 -0.459377 -0.438114 -0.365031 -0.407143 -0.238054 -0.240345 -0.250976 -0.252625 -0.248448 -0.251075 0.260390 0.167248 0.195724 0.264838 0.222459 0.218238 0.177801 0.229946 0.178505 0.304394 0.222938 0.238425 0.214871 0.222243 0.241420 0.217771 0.236847 0.248253 0.257543 0.277621 0.227839 0.231285 0.228576 0.232946 0.230506 0.233299 0.00000 -9.92655 -9.91805 -9.91650 -9.91502 -9.91467 -9.90934 -9.90495 -9.90419 -9.90330 -9.90302 -9.90265 -9.90227 -9.90077 -9.89956 -9.89696 -9.89531 -9.87946 -9.86755 -0.94595 -0.84567 -0.82563 -0.78328 -0.76878 -0.72357 -0.68573 -0.67610 -0.67129 -0.67030 -0.66709 -0.64234 -0.61803 -0.57161 -0.55266 -0.54872 -0.53841 -0.53538 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5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13249 0.85920 0.96729 0.87325 1.26706 1.07576 1.04131 0.42982 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0.000002063 -0.000001960 -0.000000509 0.000003161 0.000005749 0.000000842 -0.000001923 0.000002383 -0.000000691 -0.000001881 -0.000002146 -0.000002366 0.000005278 0.000000571 -0.000000754 -0.000001802 -0.000003336 0.000000452 -0.000001391 0.000003323 -0.000000264 -0.000002647 -0.000004173 0.000000088 0.000002736 0.000000134 0.000000141 0.000000513 -0.000004384 0.000000056 0.000001194 0.000001719 0.000001113 -0.000000870 -0.000005740 284.2267999999998 AuxInfo=1/0/N:12,13,7,8,22,23,18,20,19,21,14,16,15,17,6,4,10,11,5,9,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.3,23.1/rA:49O1NNCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s4;s2;s2;s1s3s5;s5;s5;s7;s8;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s4;s4;s5;s6;s6;s7;s7;s8;s8;s3;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000017480 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:12,13,7,8,22,23,18,20,19,21,14,16,15,17,6,4,10,11,5,9,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.3,23.1/rA:49O1NNCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s4;s2;s2;s1s3s5;s5;s5;s7;s8;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s4;s4;s5;s6;s6;s7;s7;s8;s8;s3;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1283.inp" -scrdir="/scratch/" chk=000017480-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 000017480 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000145 0.000044 0.072959 0.024731 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.882921e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1834.4970197331 282 656 282 84 84 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 49 49 49 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 0 0 284.2267999999998 AuxInfo=1/0/N:12,13,7,8,22,23,18,20,19,21,14,16,15,17,6,4,10,11,5,9,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.3,23.1/rA:49O1NNCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s4;s2;s2;s1s3s5;s5;s5;s7;s8;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s4;s4;s5;s6;s6;s7;s7;s8;s8;s3;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.399823 0.000000 2.318097 3.817812 0.000000 3.346326 1.483895 2.519734 0.000000 2.482417 5.997070 2.473856 4.612288 0.000000 2.824174 2.504215 1.476310 1.552962 3.868321 0.000000 5.749753 1.486542 4.837381 2.494402 7.072905 3.603515 0.000000 4.508804 1.487177 4.671592 2.481938 6.530335 3.470992 2.487411 0.000000 1.272050 4.554640 1.380885 3.262097 1.547654 2.491572 5.741494 5.043208 0.000000 3.055696 7.057458 3.558139 5.791507 1.538570 4.832727 8.256796 7.462109 2.535741 0.000000 3.155883 6.525182 3.506624 5.100686 1.540573 4.791807 7.502708 6.930432 2.557766 2.562725 0.000000 6.903882 2.530554 6.029077 3.830898 8.369353 4.656013 1.541804 3.142576 6.973238 9.444801 8.922499 0.000000 3.786578 2.530809 4.524638 3.055915 6.108886 3.469263 3.849290 1.540865 4.598834 6.763231 6.644629 4.391395 0.000000 4.269811 7.942622 4.255950 6.696756 2.554561 5.542489 9.078689 8.495164 3.579974 1.416997 3.646646 10.195927 7.809403 0.000000 4.543138 7.574231 4.477791 6.106575 2.543985 5.832835 8.391316 8.104474 3.786026 3.390133 1.418768 9.852847 7.955775 4.085736 0.000000 3.118619 7.468527 4.420868 6.323835 2.579946 5.484276 8.785460 7.600063 3.174373 1.417997 3.166818 9.932359 6.690091 2.442352 4.150189 0.000000 3.062369 6.398286 4.099095 5.096026 2.597505 5.102873 7.421020 6.518964 3.011463 3.424654 1.418336 8.847520 6.198302 4.717456 2.441594 3.492128 0.000000 5.242740 9.063224 5.508184 7.900640 3.863170 6.684212 10.267054 9.516998 4.773732 2.461048 4.838555 11.308504 8.670278 1.413787 5.245435 2.827340 5.759762 0.000000 5.537463 8.391013 5.671956 6.959212 3.856266 6.927874 9.122344 8.816425 4.955489 4.632800 2.462871 10.632618 8.752339 5.372190 1.412274 5.147440 2.826897 6.415276 0.000000 4.349690 8.645213 5.630901 7.581667 3.874460 6.630197 10.003537 8.721635 4.471272 2.454190 4.483851 11.066196 7.671366 2.816524 5.293150 1.411673 4.803577 2.443355 6.226489 0.000000 4.401268 7.342691 5.374160 6.087042 3.888231 6.321803 8.233999 7.381307 4.388465 4.656589 2.456282 9.704256 7.188963 5.866223 2.814772 4.632493 1.413329 6.842463 2.441498 5.816466 0.000000 5.278905 9.383099 6.098720 8.295045 4.382753 7.166634 10.692334 9.622184 5.140159 2.844362 5.182541 11.714413 8.611159 2.447495 5.764235 2.453644 5.798641 1.412971 6.794233 1.414958 6.824210 0.000000 5.484538 8.291028 6.054763 6.954744 4.387936 7.144440 9.053670 8.495526 5.203862 5.160029 2.848456 10.567400 8.416923 6.148704 2.447899 5.354477 2.455247 7.134566 1.414027 6.460638 1.413617 7.274329 0.000000 2.782480 2.151390 2.702370 1.109501 4.275874 2.170066 3.238698 2.512569 2.958674 5.451029 4.526953 4.598121 2.860616 6.533767 5.623255 5.809291 4.267917 7.716285 6.359383 7.107791 5.194386 7.969902 6.177722 0.000000 4.050939 2.140213 2.794409 1.108691 4.797004 2.184040 2.501311 3.298761 3.689188 6.138422 5.137157 3.972466 4.108464 6.972235 5.926746 6.835328 5.250063 8.267580 6.706122 8.147497 6.111012 8.793089 6.792435 1.779876 0.000000 3.340978 6.217401 2.487396 4.803186 1.107849 3.962974 7.142514 6.971189 2.164028 2.137371 2.143333 8.427683 6.705525 2.560311 2.600193 3.448301 3.429233 3.972911 3.998777 4.591067 4.577973 4.805763 4.812457 4.684710 4.795969 0.000000 2.567535 2.704538 2.101189 2.172910 4.142602 1.102070 4.032644 3.283279 2.656254 4.820532 5.157710 4.873476 2.834685 5.566430 6.344823 5.237978 5.336684 6.546417 7.456603 6.263163 6.616885 6.857708 7.579005 2.529487 3.085649 4.435284 0.000000 3.849563 2.784915 2.112820 2.191814 4.565468 1.104124 3.559959 4.000286 3.359751 5.479737 5.592147 4.407497 4.160063 5.962801 6.496535 6.267779 6.061842 7.084619 7.641407 7.337625 7.271940 7.707379 7.988742 3.088887 2.514504 4.426624 1.786643 0.000000 5.882223 2.101763 4.552283 2.560427 6.833980 3.462125 1.106399 3.408173 5.630702 8.079049 7.304436 2.159827 4.628187 8.784116 8.059123 8.774026 7.411035 10.023548 8.831280 10.009766 8.239430 10.587005 8.917928 3.480548 2.183401 6.736116 4.133220 3.194518 0.000000 6.122868 2.168309 5.398246 2.949331 7.430518 4.322362 1.121086 2.729516 6.167620 8.697390 7.638219 2.185788 4.234798 9.617592 8.472192 9.176886 7.411505 10.845336 9.042754 10.451552 8.052482 11.228688 8.851376 3.400374 2.786052 7.551419 4.790252 4.447474 1.785504 0.000000 5.556941 2.106899 5.647482 3.412643 7.600832 4.342464 2.598021 1.105069 6.097106 8.500917 8.033102 2.691366 2.164716 9.494326 9.197671 8.621195 7.615479 10.483644 9.901433 9.694335 8.448190 10.577952 9.564089 3.586436 4.119431 8.009645 4.110236 4.685453 3.656197 2.825107 0.000000 4.643733 2.157238 5.000002 2.763524 6.598165 4.020257 2.871404 1.121394 5.214879 7.620366 6.745002 3.743779 2.183610 8.760205 7.871800 7.706561 6.160402 9.826213 8.419919 8.894255 6.842312 9.889539 7.959159 2.437435 3.390074 7.098721 3.976196 4.681838 3.769539 2.669266 1.786433 0.000000 3.222716 4.437565 1.020559 3.129616 2.589092 2.167286 5.232523 5.467341 2.079938 3.731674 3.608076 6.428518 5.467689 4.171954 4.285971 4.835004 4.468513 5.495533 5.524234 6.009389 5.663176 6.294332 6.119562 3.450983 3.070565 2.151310 2.958585 2.378669 4.738732 5.793583 6.403352 5.778641 0.000000 7.148972 2.869628 6.611462 4.313050 8.862152 5.208034 2.210451 2.924947 7.404555 9.877416 9.368087 1.104648 4.131814 10.712970 10.383212 10.221633 9.145420 11.774320 11.117409 11.323739 9.967199 12.060363 10.928188 4.891620 4.628582 9.041586 5.241399 5.118650 3.099399 2.553488 2.133053 3.489261 7.134815 0.000000 6.863595 2.759745 5.869732 3.992371 8.293030 4.448260 2.182433 3.508915 6.886813 9.258504 9.024717 1.104213 4.464582 9.895064 9.980120 9.778931 9.070808 10.943924 10.879449 10.833667 10.048110 11.383623 10.914658 4.880181 4.241205 8.302369 4.571439 4.014973 2.519977 3.104687 3.111585 4.337142 6.243867 1.787398 0.000000 7.842324 3.475456 6.802334 4.631353 9.145504 5.501489 2.186087 4.139988 7.817818 10.292726 9.642095 1.106124 5.464302 11.007376 10.473320 10.855363 9.602670 12.163526 11.202507 12.021096 10.388827 12.638402 11.166305 5.418073 4.547468 9.119653 5.842442 5.156322 2.472584 2.519758 3.666164 4.587024 7.085458 1.782160 1.797069 0.000000 2.714984 2.840861 3.777511 2.788653 5.094771 3.013313 4.281013 2.210115 3.624621 5.723058 5.609247 5.096358 1.104962 6.829042 6.951845 5.621488 5.161576 7.701252 7.764495 6.647567 6.209633 7.624222 7.446388 2.340656 3.856324 5.770725 2.371075 3.910711 4.884418 4.639097 3.103742 2.567963 4.771702 5.002622 5.155100 6.144480 0.000000 4.133615 2.796854 4.639476 3.443198 6.382254 3.467820 4.080584 2.185267 4.852422 6.903981 7.138574 4.353881 1.104951 7.803140 8.452433 6.876102 6.859630 8.583541 9.372718 7.744113 7.963353 8.559393 9.159558 3.531956 4.512707 6.900458 2.647181 3.947125 4.782554 4.700206 2.507081 3.105274 5.546473 4.136247 4.159809 5.459690 1.791253 0.000000 4.434071 3.474127 5.507200 4.053831 6.857179 4.544953 4.647410 2.180749 5.406744 7.419745 7.273483 5.057754 1.106109 8.531974 8.613842 7.159360 6.650054 9.310661 9.313520 8.065531 7.531361 9.102624 8.834002 3.693465 5.063805 7.554191 3.873891 5.264561 5.532496 4.869880 2.492063 2.495817 6.476599 4.582384 5.217428 6.098910 1.785400 1.792579 0.000000 4.720985 7.930015 4.139750 6.652943 2.745518 5.466659 8.938355 8.659939 3.787063 2.179650 3.869824 10.054521 8.133651 1.097808 4.075755 3.438205 5.125794 2.176545 5.416685 3.914325 6.244035 3.439632 6.373693 6.631856 6.784578 2.282969 5.665151 5.722749 8.516463 9.504464 9.643394 8.953989 3.799338 10.671151 9.729738 10.789693 7.205772 8.097833 8.952776 0.000000 5.047740 7.946178 4.579670 6.464117 2.723917 6.007992 8.711011 8.629753 4.093655 3.438103 2.179926 10.133388 8.498747 3.752220 1.097654 4.456764 3.437131 4.926022 2.174795 5.479441 3.912396 5.682536 3.439691 6.149545 6.218171 2.355730 6.578109 6.515134 8.261308 8.884232 9.705494 8.502235 4.170345 10.751280 10.175779 10.717597 7.518218 8.887509 9.242198 3.491442 0.000000 2.664464 7.053684 4.427911 5.960276 2.784302 5.350861 8.392438 7.016683 3.068612 2.176449 3.030228 9.564000 6.095221 3.433732 4.196242 1.093755 2.899979 3.921027 5.022400 2.177148 4.001861 3.444198 4.946678 5.291384 6.525450 3.831776 5.065213 6.265214 8.489865 8.687784 8.043621 7.014580 4.998818 9.766407 9.507763 10.503028 5.006919 6.419186 6.457886 4.342209 4.746049 0.000000 2.325775 5.804787 3.883899 4.632763 2.808303 4.663386 6.950276 5.747726 2.708389 3.503887 2.175232 8.302061 5.277241 4.901211 3.433422 3.316544 1.095110 5.868584 3.921957 4.622710 2.182061 5.757510 3.447913 3.717159 4.999718 3.793879 4.711949 5.705844 7.079445 6.975973 6.830384 5.420128 4.484275 8.501769 8.510232 9.132751 4.224834 5.955919 5.655380 5.421576 4.341104 2.497149 0.000000 6.216882 9.828838 6.227315 8.680936 4.732378 7.388651 10.980970 10.370621 5.655375 3.450938 5.732394 11.976652 9.552010 2.178383 5.979454 3.923313 6.750868 1.095987 7.147293 3.439092 7.804572 2.180017 7.985675 8.590125 8.998235 4.642107 7.286947 7.659378 10.667447 11.609996 11.311750 10.733777 6.090253 12.494340 11.548180 12.799905 8.621413 9.390961 10.232715 2.502619 5.497116 5.016998 6.913878 0.000000 6.571623 9.279374 6.509945 7.836451 4.720058 7.794751 9.919830 9.781397 5.901003 5.430044 3.452180 11.436782 9.782043 5.970760 2.176437 6.024902 3.922890 6.961946 1.096013 7.007361 3.437469 7.433128 2.180898 7.303672 7.482914 4.677408 8.388347 8.427309 9.549836 9.821823 10.855866 9.379281 6.232945 11.973454 11.687633 11.944325 8.809796 10.388856 10.369106 5.894889 2.499719 6.001469 5.017943 7.577802 0.000000 4.840496 9.136348 6.421667 8.161589 4.751618 7.303243 10.541586 9.043026 5.199346 3.444116 5.197941 11.568710 7.887978 3.912445 6.057901 2.173447 5.258349 3.437157 6.848379 1.095931 6.153296 2.179268 6.894755 7.601574 8.803957 5.567423 6.830782 8.073406 10.646684 10.951238 9.982695 9.177129 6.902053 11.731638 11.363010 12.560148 6.888539 7.988536 8.138611 5.010247 6.364710 2.502914 4.958512 4.346311 7.656415 0.000000 4.807071 7.534065 6.045345 6.416329 4.768633 6.818177 8.424206 7.369672 5.041081 5.468794 3.445252 9.859374 7.165771 6.750454 3.910840 5.231194 2.173715 7.654650 3.436201 6.352323 1.096083 7.484867 2.178355 5.421658 6.513428 5.544481 7.025472 7.825485 8.557135 8.144670 8.390346 6.717019 6.452742 10.010437 10.278817 10.554839 6.241634 8.029134 7.355458 7.208129 5.008470 4.432793 2.506807 8.658247 4.345907 6.524853 0.000000 6.270692 10.348783 7.139435 9.312223 5.478643 8.153330 11.680468 10.541486 6.200231 3.940261 6.244120 12.651473 9.455956 3.442030 6.775881 3.446521 6.809350 2.180621 7.744997 2.183155 7.775576 1.095901 8.206505 8.992289 9.844476 5.878430 7.779423 8.663316 11.595274 12.240867 11.466489 10.836294 7.337927 12.970349 12.280947 13.593566 8.498290 9.351303 9.893614 4.345775 6.670470 4.349417 6.745155 2.514346 8.335838 2.513615 8.389420 0.000000 6.491252 9.117079 7.096098 7.828459 5.483672 8.134208 9.806320 9.261335 6.269045 6.218058 3.944295 11.327750 9.242418 7.180533 3.442259 6.337190 3.448484 8.111844 2.182013 7.374296 2.182792 8.201259 1.095840 7.019846 7.619327 5.884554 8.580318 8.981228 9.691171 9.505699 10.302662 8.632861 7.153494 11.658388 11.744896 11.882929 8.305778 10.043798 9.592432 7.403981 4.345568 5.887809 4.353961 8.943670 2.516000 7.729541 2.513962 9.087135 0.000000 C20H26N2O 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 0 0 284.2267999999998 AuxInfo=1/0/N:12,13,7,8,22,23,18,20,19,21,14,16,15,17,6,4,10,11,5,9,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.3,23.1/rA:49O1NNCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s4;s2;s2;s1s3s5;s5;s5;s7;s8;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s4;s4;s5;s6;s6;s7;s7;s8;s8;s3;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3459211 0.1265579 0.1070385 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= 18145 NPrTT= 91512 LenC2= 15236 LenP2D= 46650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.96D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 271 271 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -960.711903388118 -960.849834789478 -0.137931401360 -960.923249303994 -0.073414514516 -960.252464388606 0.670784915388 -961.099579310580 -0.847114921974 -961.148919967809 -0.049340657229 -961.152883036265 -0.003963068456 -961.153024347753 -0.000141311488 -961.153065639449 -0.000041291697 -961.153070959202 -0.000005319752 -961.152957985190 0.000112974012 -961.152957750396 0.000000234794 -961.152958296856 -0.000000546460 -961.152958585328 -0.000000288472 -961.152958629625 -0.000000044297 -961.152958630093 -0.000000000468 -961.152958630226 -0.000000000133 -961.152958630270 -0.000000000043 -961.152958630 18 9.560786609447e+02 -5.903822926860e+03 2.152094287552e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738184. IVT= 261076 IEndB= 261076 NGot= 939524096 MDV= 143118365 LenX= 143118365 LenY= 143038400 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807491471. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 3.92D+02 8.32D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.31D+02 1.63D+00. 147 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 2.62D-01 4.94D-02. 147 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 7.23D-05 5.42D-04. 79 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.60D-08 1.73D-05. 3 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 2.45D-12 8.88D-08. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.33D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 673 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.331 13.488 229.785 3.993 5.095 214.984 347.589 22.247 383.521 23.316 16.975 461.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5468.300S 2017-04-22T20:06:30.000+02:00 -18.73249 -14.03051 -13.98009 -10.00079 -9.92760 -9.92655 -9.91805 -9.91649 -9.91501 -9.91467 -9.90933 -9.90495 -9.90419 -9.90331 -9.90301 -9.90265 -9.90226 -9.90077 -9.89955 -9.89697 -9.89530 -9.87945 -9.86755 -0.94594 -0.84566 -0.82562 -0.78328 -0.76878 -0.72357 -0.68573 -0.67610 -0.67129 -0.67030 -0.66709 -0.64233 -0.61802 -0.57161 -0.55266 -0.54872 -0.53841 -0.53539 -0.53343 -0.51776 -0.50018 -0.46851 -0.46249 -0.44056 -0.43359 -0.42770 -0.41414 -0.40780 -0.40034 -0.39450 -0.39152 -0.38630 -0.38078 -0.37836 -0.37095 -0.36670 -0.36248 -0.35942 -0.35453 -0.33741 -0.33381 -0.32876 -0.32161 -0.32037 -0.31481 -0.31012 -0.30608 -0.30010 -0.29667 -0.29603 -0.29421 -0.29065 -0.28565 -0.27937 -0.22880 -0.22359 -0.22189 -0.21820 -0.20986 -0.19997 -0.15345 -0.04263 -0.04066 -0.03250 -0.02904 -0.01091 0.04282 0.08006 0.08786 0.09448 0.09511 0.09987 0.10137 0.10602 0.10914 0.11527 0.11942 0.12102 0.12955 0.13380 0.13520 0.13974 0.14044 0.14385 0.14863 0.15099 0.15724 0.15837 0.16179 0.16724 0.17180 0.17871 0.18149 0.18800 0.19054 0.19564 0.19891 0.20004 0.20321 0.20892 0.21288 0.21675 0.21899 0.22499 0.22865 0.23151 0.23519 0.24312 0.25633 0.26101 0.26629 0.27331 0.27912 0.28432 0.28537 0.29030 0.29412 0.30174 0.30839 0.31401 0.32026 0.32370 0.32685 0.33301 0.33635 0.34343 0.34718 0.35420 0.35590 0.35992 0.36505 0.37002 0.37331 0.37546 0.38179 0.38547 0.38847 0.39394 0.39695 0.39941 0.40730 0.41040 0.41464 0.41822 0.42289 0.42866 0.43138 0.43393 0.44827 0.45444 0.45603 0.45911 0.46746 0.47226 0.47836 0.48628 0.48670 0.49955 0.50624 0.52142 0.52571 0.52991 0.54590 0.56399 0.58410 0.59366 0.60062 0.61807 0.62416 0.62957 0.63776 0.64530 0.64764 0.67608 0.68934 0.69451 0.70506 0.72902 0.74238 0.74962 0.76039 0.77683 0.80488 0.81680 0.82797 0.83840 0.85755 0.87827 0.88591 0.88985 0.90148 0.91658 0.91971 0.92257 0.93745 0.93981 0.95491 0.96835 0.97374 0.98227 0.99333 1.00646 1.01316 1.03506 1.05074 1.05401 1.05781 1.07279 1.08981 1.09394 1.09837 1.09927 1.10597 1.11885 1.14230 1.14918 1.16251 1.17303 1.19850 1.21240 1.21379 1.23297 1.25831 1.28819 1.30182 1.31204 1.34237 1.35783 1.35912 1.39181 1.46353 1.50563 1.52671 1.52923 1.55034 1.77967 22.27663 22.37939 22.49415 22.50693 22.54283 22.55580 22.56307 22.56436 22.56713 22.57490 22.63654 22.64682 22.65389 22.66232 22.66499 22.69232 22.69637 22.71436 22.77702 22.79733 31.49870 31.54510 41.58893 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 48 49 O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.284373 -0.090800 -0.354005 -0.356828 -0.557954 -0.407540 -0.323993 -0.326409 0.251476 0.515248 0.488601 -0.676782 -0.703780 -0.445105 -0.424991 -0.337027 -0.383468 -0.226165 -0.227964 -0.234490 -0.240607 -0.244893 -0.244361 0.244954 0.199578 0.187144 0.270071 0.222889 0.202390 0.180208 0.203069 0.181283 0.296436 0.211667 0.225176 0.206861 0.261758 0.214378 0.203183 0.218434 0.222672 0.252165 0.282443 0.223019 0.223600 0.224040 0.224722 0.226579 0.227489 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C C C C C C C C C C C C C -0.284373 -0.090800 -0.057568 0.087704 -0.370810 0.085420 0.058605 0.057943 0.251476 0.515248 0.488601 -0.033078 -0.024461 -0.226671 -0.202319 -0.084862 -0.101025 -0.003146 -0.004364 -0.010449 -0.015885 -0.018314 -0.016872 0.00000 2.76262970e-01 4.73556508e-01 -1.21549628e+00 2.44330569e+02 1.34881694e+01 2.29785381e+02 3.99314570e+00 5.09525562e+00 2.14983902e+02 -12.8369 -6.3412 -0.0003 -0.0002 -0.0001 3.2460 10.9580 14.5606 27.4370 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0255 13.4173 27.3156 28.7767 33.3096 34.5652 57.0513 70.0698 73.5103 110.1359 118.5008 136.0236 157.1434 202.7740 228.8413 241.8256 245.6062 265.2877 268.5814 280.5700 285.8383 317.1218 322.1644 386.0818 401.0044 401.6417 404.7090 456.9549 476.9563 491.6774 516.0481 534.3028 558.0054 615.1323 615.3848 636.0872 696.4007 705.3551 707.7475 711.4846 752.1730 755.6587 759.6153 788.3838 798.5254 808.2881 831.6195 842.0845 858.1243 860.4018 894.3385 916.1632 924.4290 937.2193 966.3688 982.1763 987.6223 989.2136 990.5473 991.1453 1002.2687 1022.1235 1027.7258 1030.8183 1052.7433 1069.5192 1073.9301 1078.0505 1082.6008 1088.2414 1091.5127 1125.0446 1169.3616 1171.0045 1172.7767 1180.1276 1188.5676 1192.8097 1193.9690 1204.4019 1209.7921 1237.6305 1252.2530 1284.2295 1289.0414 1297.6217 1310.1060 1323.4807 1333.9629 1343.1387 1354.1124 1363.8555 1380.4604 1382.0029 1384.7975 1386.4686 1395.2456 1440.1506 1441.5708 1443.8570 1464.7407 1466.0807 1471.8487 1475.3996 1478.0809 1478.3484 1483.1838 1483.9493 1491.9975 1502.3991 1590.5899 1593.2229 1604.9920 1607.5520 1613.6435 2838.4378 2847.4943 2954.2373 2978.9392 2983.9041 2988.1046 3008.7937 3020.2026 3029.7636 3034.2778 3075.0788 3077.0865 3084.4222 3090.9629 3099.8423 3109.1276 3112.3469 3124.7730 3125.7367 3137.5887 3139.3539 3149.5825 3156.7373 3162.5074 3172.6815 3558.0216 3.5222 4.5111 4.0516 3.8002 3.2310 4.0912 4.4721 2.1223 4.2129 3.1557 2.5055 5.5055 2.1604 4.3249 2.6734 3.6970 1.3017 2.6246 2.4805 3.6329 1.7030 3.6009 4.6682 2.7251 3.9890 2.7969 2.8652 2.5624 3.4615 2.8968 1.5315 2.7030 3.8693 6.4074 6.3544 4.7130 2.3050 2.4567 2.0495 2.2272 2.1921 1.8682 2.1006 1.9173 1.1903 1.2402 3.5677 1.2580 1.2774 3.7810 2.2677 1.7371 1.8135 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