Gaussian 09 GINC-KIMIK2026 CBGUSER 000207946 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 254.22069999999985 0 1 AuxInfo=1/0/N:9,10,14,21,19,20,16,15,17,18,13,11,7,5,4,12,8,6,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3/rA:46NCCCCC3CC3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s2;s5s6;s3;s3;s6;s7;s8;s1;s11;s13s15;s12;s12;s17;s18;s19s20;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s1;s11;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21430.inp" -scrdir="/scratch/" chk=000207946.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 000207946 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 2 14 34 4 5 7 4 6 9 10 22 23 8 24 25 8 11 12 26 27 13 28 29 30 31 32 33 15 35 17 18 16 36 37 38 39 16 40 41 19 42 20 43 21 44 21 45 46 1.4967 1.4865 1.0244 1.5419 1.5487 1.5706 1.5532 1.5273 1.5472 1.541 1.1098 1.1047 1.5013 1.1066 1.114 1.4061 1.4058 1.501 1.1083 1.1093 1.4059 1.0946 1.0937 1.0951 1.0934 1.1005 1.092 1.3954 1.0896 1.405 1.4046 1.3946 1.0875 1.1026 1.0999 1.104 1.3982 1.0871 1.0874 1.397 1.0878 1.3971 1.0881 1.3984 1.089 1.3983 1.0889 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 14 1 1 1 4 4 5 4 4 4 6 6 9 2 2 2 3 3 22 2 2 2 8 8 24 3 3 8 2 2 2 12 12 26 5 5 6 3 3 3 28 28 29 3 3 3 31 31 32 6 6 15 7 7 17 8 8 16 1 1 1 37 37 38 11 11 16 13 13 15 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 34 34 4 5 7 5 7 7 6 9 10 9 10 10 3 22 23 22 23 23 8 24 25 24 25 25 8 11 11 12 26 27 26 27 27 6 13 13 28 29 30 29 30 30 31 32 33 32 33 33 15 35 35 17 18 18 16 36 36 37 38 39 38 39 39 16 40 40 15 41 41 19 42 42 20 43 43 21 44 44 21 45 45 20 46 46 115.9519 110.6584 109.5332 110.9741 107.5754 110.2258 108.4838 110.0684 109.4506 112.9803 107.2608 110.033 108.9185 108.346 109.2456 115.2589 107.5965 110.1145 108.6572 109.0394 105.731 112.9587 110.4717 109.0616 110.9154 107.7484 105.3466 122.6005 118.82 118.5663 115.4168 108.629 108.566 109.5585 109.2048 104.9462 121.8234 118.0996 120.0479 111.6539 111.3976 111.2763 107.1174 107.1366 108.0362 111.9671 110.0548 111.8316 107.1752 107.6819 107.9279 121.2757 119.5768 119.1474 120.324 120.4287 119.2272 120.6187 119.8284 119.5529 110.1655 115.107 107.8684 108.3651 106.9063 108.1075 119.8119 120.0549 120.133 119.679 120.1355 120.1854 120.265 120.0467 119.6882 120.2633 120.0306 119.706 120.2855 119.806 119.9085 120.2936 119.7943 119.9121 119.6607 120.1643 120.1749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 14 14 14 34 34 34 2 2 2 34 34 34 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 2 2 24 24 25 25 3 3 11 11 3 3 8 8 2 2 26 26 27 27 5 5 6 6 6 6 35 35 7 7 18 18 7 7 17 17 8 8 36 36 11 11 40 40 12 12 42 42 12 12 43 43 17 17 44 44 18 18 45 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 2 2 2 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 5 7 4 5 7 37 38 39 37 38 39 3 22 23 3 22 23 3 22 23 8 24 25 8 24 25 8 24 25 12 26 27 12 26 27 12 26 27 2 22 23 2 22 23 2 22 23 8 11 8 11 8 11 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 6 13 6 13 6 13 5 13 5 13 15 35 15 35 17 18 17 18 17 18 16 36 16 36 16 40 16 40 19 42 19 42 20 43 20 43 15 41 15 41 13 41 13 41 21 44 21 44 21 45 21 45 20 46 20 46 19 46 19 46 -69.5868 171.8856 52.6136 164.899 46.3714 -72.9006 52.0763 -70.7949 168.4288 178.1613 55.2901 -65.4862 -61.3003 177.3187 62.5435 56.6771 -64.7039 -179.479 176.4078 55.0268 -59.7483 68.1634 -56.7254 -172.0585 -51.9544 -176.8431 67.8238 -172.0707 63.0406 -52.2925 173.4179 49.9598 -63.6395 -63.849 172.693 59.0936 55.2929 -68.1652 178.2355 -33.68 87.1253 -158.088 -153.716 -32.9108 81.8759 87.5538 -151.641 -36.8543 5.976 -175.3655 125.0572 -56.2844 -116.2081 62.4503 -173.4137 -53.6983 66.9289 63.9934 -176.2912 -55.6639 -54.1762 65.5392 -173.8336 174.4007 -66.5073 53.4432 -61.6317 57.4602 177.4107 56.8957 175.9876 -64.0619 27.4045 -154.5606 152.0518 -29.9134 -93.1258 84.909 -3.3885 178.6142 177.9498 -0.0475 -178.8634 0.9933 -0.1502 179.7065 -92.654 88.9871 30.3126 -148.0463 144.7429 -33.6161 -177.9349 2.0914 0.1361 -179.8376 0.2597 -179.9175 -179.5976 0.2252 -179.1228 0.7667 -0.7442 179.1453 179.1476 -0.7463 0.7707 -179.1231 -0.0277 -179.968 179.9461 0.0058 -0.168 179.7722 -179.9907 -0.0504 0.2538 -179.8248 -179.6361 0.2853 -0.3072 179.7956 179.587 -0.3101 0.2175 -179.9212 -179.7038 0.1575 -0.1909 179.9478 179.7061 -0.1551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 14238 LenP2D= 45661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.60D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00244 0.00262 0.00333 0.00411 0.00571 0.00751 0.00782 0.01078 0.01236 0.01457 0.01574 0.01611 0.02057 0.02068 0.02074 0.02075 0.02085 0.02091 0.02103 0.02114 0.02117 0.02119 0.02122 0.02129 0.02130 0.02143 0.02997 0.03631 0.03792 0.04516 0.04750 0.04982 0.05244 0.05336 0.05451 0.05525 0.05530 0.05621 0.05971 0.06121 0.06633 0.06826 0.07371 0.07899 0.08561 0.09053 0.09661 0.10118 0.10561 0.12627 0.13349 0.13816 0.14288 0.15116 0.15676 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16043 0.16076 0.16169 0.16632 0.17820 0.21993 0.22000 0.22002 0.22345 0.22743 0.22825 0.23246 0.23788 0.24628 0.25029 0.27027 0.27370 0.27728 0.28083 0.28832 0.28876 0.29608 0.30950 0.32161 0.32299 0.32611 0.32737 0.32832 0.32957 0.33106 0.33252 0.33363 0.33485 0.33720 0.33833 0.34235 0.34285 0.34419 0.34556 0.34665 0.34782 0.34888 0.34935 0.34970 0.35058 0.35092 0.35113 0.35121 0.35151 0.35360 0.40074 0.41282 0.41569 0.41605 0.43459 0.44121 0.45107 0.45356 0.45728 0.45830 0.45953 0.46263 0.48565 RFO step: Lambda=-1.09348785D-07. 1 2 0.00095771 0.00000052 0.00000043 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.80995 2.77954 1.93985 2.93157 2.92015 3.00353 2.95348 2.91753 2.94674 2.94692 2.09202 2.09578 2.87529 2.09875 2.09262 2.68940 2.68388 2.87244 2.09615 2.09290 2.68010 2.08784 2.09199 2.08912 2.08879 2.08215 2.09323 2.66468 2.07197 2.68609 2.68563 2.66417 2.07455 2.08790 2.10783 2.08901 2.67128 2.07102 2.07091 2.66969 2.07380 2.66961 2.07310 2.67242 2.07129 2.67316 2.07133 2.07066 2.09100 1.95160 1.96940 1.94565 1.87644 1.92137 1.87531 1.92691 1.91684 1.95412 1.86417 1.92915 1.92373 1.89856 1.89319 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2.67129 2.07104 2.07092 2.66965 2.07383 2.66959 2.07314 2.67241 2.07129 2.67315 2.07134 2.07068 2.09094 1.95158 1.96938 1.94558 1.87672 1.92158 1.87510 1.92664 1.91691 1.95411 1.86429 1.92890 1.92366 1.89869 1.89327 2.03780 1.85745 1.92469 1.89206 1.89003 1.85289 1.98792 1.91614 1.88464 1.91696 1.90336 1.84937 2.13487 2.08402 2.06401 2.05504 1.85269 1.86807 1.91015 1.90397 1.86482 2.12283 2.07310 2.08658 1.95162 1.91914 1.93986 1.87722 1.88508 1.88864 1.93803 1.91854 1.92445 1.89552 1.87963 1.90687 2.12822 2.08386 2.07111 2.10922 2.11622 2.05763 2.12192 2.07468 2.08658 1.92169 2.01407 1.90058 1.87639 1.86800 1.87739 2.08652 2.09546 2.10120 2.07909 2.10074 2.10335 2.11583 2.08040 2.08690 2.11450 2.08072 2.08792 2.09673 2.09183 2.09460 2.09803 2.09131 2.09382 2.08356 2.09987 2.09973 -1.21744 3.01482 0.92687 2.70395 0.65302 -1.43493 0.99952 -1.12806 3.04257 -2.92916 1.22645 -0.88610 -1.05081 3.11789 1.11554 1.00110 -1.11339 -3.11574 3.09097 0.97648 -1.02587 1.20473 -0.95300 -2.96168 -0.89148 -3.04922 1.22529 -2.98754 1.13791 -0.87077 3.05935 0.91346 -1.07352 -1.06844 3.06886 1.08187 0.99600 -1.14989 -3.13687 -0.61830 1.47785 -2.80221 -2.72562 -0.62947 1.37365 1.50133 -2.68571 -0.68259 0.12707 -3.04057 2.19958 -0.96805 -2.00987 1.10568 -3.03640 -0.95227 1.13861 1.12014 -3.07892 -0.98803 -0.95690 1.12722 -3.06508 3.08992 -1.09536 1.00799 -1.04117 1.05674 -3.12310 1.05154 -3.13374 -1.03039 0.47569 -2.70565 2.63299 -0.54835 -1.63064 1.47121 -0.06774 3.11390 3.09961 -0.00194 -3.12224 0.01785 -0.00563 3.13446 -1.60881 1.54978 0.50767 -2.61692 2.54231 -0.58228 -3.09539 0.04414 0.00730 -3.13635 0.00792 -3.13874 -3.13218 0.00435 -3.13906 -0.00838 -0.01391 3.11677 3.13908 0.00706 0.01400 -3.11802 -0.00505 3.14008 3.13861 0.00056 -0.00250 3.13555 -3.13901 -0.00096 0.00452 3.13953 -3.12612 0.00889 -0.00471 -3.13839 3.12727 -0.00641 0.00517 3.13812 -3.12983 0.00312 -0.00508 -3.13803 3.12859 -0.00436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000013 0.004725 0.000958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.145923e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 2 14 34 4 5 7 4 6 9 10 22 23 8 24 25 8 11 12 26 27 13 28 29 30 31 32 33 15 35 17 18 16 36 37 38 39 16 40 41 19 42 20 43 21 44 21 45 46 1.487 1.4709 1.0265 1.5513 1.5453 1.5894 1.5629 1.5439 1.5593 1.5594 1.107 1.109 1.5215 1.1106 1.1074 1.4232 1.4202 1.52 1.1092 1.1075 1.4182 1.1048 1.107 1.1055 1.1053 1.1018 1.1077 1.4101 1.0964 1.4214 1.4212 1.4098 1.0978 1.1049 1.1154 1.1055 1.4136 1.0959 1.0959 1.4127 1.0974 1.4127 1.097 1.4142 1.0961 1.4146 1.0961 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 14 1 1 1 4 4 5 4 4 4 6 6 9 2 2 2 3 3 22 2 2 2 8 8 24 3 3 8 2 2 2 12 12 26 5 5 6 3 3 3 28 28 29 3 3 3 31 31 32 6 6 15 7 7 17 8 8 16 1 1 1 37 37 38 11 11 16 13 13 15 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 34 34 4 5 7 5 7 7 6 9 10 9 10 10 3 22 23 22 23 23 8 24 25 24 25 25 8 11 11 12 26 27 26 27 27 6 13 13 28 29 30 29 30 30 31 32 33 32 33 33 15 35 35 17 18 18 16 36 36 37 38 39 38 39 39 16 40 40 15 41 41 19 42 42 20 43 43 21 44 44 21 45 45 20 46 46 119.8057 111.8187 112.8384 111.4773 107.5122 110.0866 107.4476 110.4038 109.8266 111.9629 106.8093 110.5321 110.2217 108.7797 108.4718 116.7608 106.4288 110.2743 108.4017 108.2917 106.1603 113.9012 109.7809 107.9864 109.8412 109.0506 105.957 122.3173 119.4067 118.2594 117.7457 106.1425 107.0407 109.4402 109.1001 106.8372 121.6372 118.7727 119.5511 111.8215 109.9606 111.1483 107.5528 108.0059 108.2092 111.0363 109.9254 110.2639 108.6125 107.6965 109.2492 121.9383 119.3959 118.6658 120.8476 121.2518 117.8937 121.577 118.873 119.5499 110.1125 115.3893 108.8943 107.5132 107.028 107.565 119.5483 120.0599 120.3911 119.1237 120.3618 120.5141 121.2275 119.1985 119.5711 121.1516 119.2182 119.628 120.1344 119.8533 120.0112 120.2087 119.8231 119.9666 119.3784 120.3136 120.3062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 D127 D128 D129 D130 D131 14 14 14 34 34 34 2 2 2 34 34 34 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 2 2 24 24 25 25 3 3 11 11 3 3 8 8 2 2 26 26 27 27 5 5 6 6 6 6 35 35 7 7 18 18 7 7 17 17 8 8 36 36 11 11 40 40 12 12 42 42 12 12 43 43 17 17 44 44 18 18 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 2 2 2 2 2 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 5 7 4 5 7 37 38 39 37 38 39 3 22 23 3 22 23 3 22 23 8 24 25 8 24 25 8 24 25 12 26 27 12 26 27 12 26 27 2 22 23 2 22 23 2 22 23 8 11 8 11 8 11 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 6 13 6 13 6 13 5 13 5 13 15 35 15 35 17 18 17 18 17 18 16 36 16 36 16 40 16 40 19 42 19 42 20 43 20 43 15 41 15 41 13 41 13 41 21 44 21 44 21 45 21 45 20 46 20 46 19 46 19 -69.6799 172.803 53.194 154.991 37.4739 -82.1351 57.2906 -64.6155 174.3525 -167.7974 70.2965 -50.7355 -60.2143 178.6354 63.9106 57.3419 -63.8084 -178.5332 177.0935 55.9432 -58.7817 69.0637 -54.5722 -169.655 -51.0431 -174.6789 70.2382 -171.1618 65.2024 -49.8804 175.2396 52.3003 -61.5347 -61.2584 175.8023 61.9673 57.0473 -65.892 -179.727 -35.4342 84.6707 -160.5637 -156.1756 -36.0706 78.6949 86.0124 -153.8827 -39.1171 7.305 -174.2035 126.0458 -55.4627 -115.1454 63.3461 -174.0068 -54.5972 65.2021 64.1469 -176.4435 -56.6442 -54.8499 64.5597 -175.641 177.1039 -62.6879 57.8187 -59.5851 60.623 -178.8703 60.3162 -179.4756 -58.969 27.2329 -155.0467 150.8361 -31.4435 -93.4548 84.2656 -3.8911 178.4059 177.6009 -0.1022 -178.8793 1.0331 -0.3266 179.5858 -92.1532 88.8231 29.0985 -149.9252 145.6677 -33.356 -177.3572 2.5289 0.4118 -179.7021 0.4506 -179.8366 -179.4624 0.2503 -179.8506 -0.4678 -0.795 178.5879 179.8488 0.4013 0.7971 -178.6503 -0.2904 179.9182 179.8243 0.0329 -0.1374 179.6536 -179.8492 -0.0582 0.2599 179.8851 -179.1207 0.5046 -0.2652 -179.8121 179.18 -0.3669 0.2947 179.8029 -179.33 0.1782 -0.2921 -179.8003 179.2542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.22069999999985 AuxInfo=1/0/N:9,10,14,21,19,20,16,15,17,18,13,11,7,5,4,12,8,6,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3/rA:46NCCCCC3CC3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s2;s5s6;s3;s3;s6;s7;s8;s1;s11;s13s15;s12;s12;s17;s18;s19s20;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s1;s11;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.496740 0.000000 3.090455 2.614171 0.000000 2.503967 1.541904 1.553235 0.000000 2.457327 1.548666 3.021637 2.507974 0.000000 3.303606 2.922379 1.527337 2.568593 2.541137 0.000000 2.516470 1.570642 3.976662 2.550767 2.546612 4.423579 0.000000 3.027888 2.542841 2.573751 2.904904 1.501288 1.406137 3.901397 0.000000 4.579145 3.866830 1.547157 2.496465 4.153779 2.501749 4.987179 3.647184 0.000000 3.169660 3.372066 1.541020 2.535187 4.070750 2.487800 4.720624 3.570148 2.517973 0.000000 4.493369 4.309653 2.525676 3.869986 3.812632 1.405781 5.826251 2.417412 2.997286 3.037489 0.000000 3.880556 2.596815 4.543984 3.119926 3.028501 4.949411 1.500959 4.387303 5.184796 5.603677 6.323343 0.000000 4.086293 3.797999 3.856131 4.309681 2.493713 2.435866 5.025273 1.405881 4.787674 4.711242 2.782361 5.431668 0.000000 1.486514 2.529285 3.854558 3.130906 3.835506 4.478095 2.967146 4.450347 5.212340 3.508885 5.603988 4.423639 5.552878 0.000000 5.265498 5.149828 3.823685 5.008496 4.302829 2.441300 6.628836 2.802890 4.310907 4.321763 1.395353 7.084298 2.414636 6.512975 0.000000 5.096159 4.943892 4.346711 5.186582 3.787041 2.820300 6.291410 2.432782 5.059532 5.019652 2.416950 6.703257 1.394557 6.490831 1.398151 0.000000 4.687879 3.458732 5.453640 4.206180 3.289900 5.516831 2.521211 4.665415 6.085406 6.628067 6.817881 1.405030 5.408249 5.445678 7.343454 6.729115 0.000000 4.750769 3.427851 4.739419 3.326077 4.036968 5.440938 2.522149 5.184262 5.002298 5.816771 6.758501 1.404588 6.337186 5.077138 7.673435 7.491733 2.423672 0.000000 6.014309 4.692725 6.355691 5.176525 4.408877 6.419357 3.805242 5.628621 6.714254 7.652930 7.638069 2.429855 6.277113 6.760940 8.124388 7.517267 1.396988 2.795048 0.000000 6.063302 4.669956 5.755772 4.492364 4.989638 6.354080 3.805907 6.064313 5.752959 6.963646 7.584871 2.429577 7.090991 6.468572 8.422743 8.205023 2.794864 1.397133 2.417819 0.000000 6.604566 5.194841 6.490447 5.299096 5.148299 6.797691 4.311199 6.262119 6.568287 7.803813 7.993219 2.810352 7.066864 7.202158 8.633420 8.218823 2.424337 2.424460 1.398383 1.398267 0.000000 3.442249 2.154912 2.178755 1.109765 2.749137 3.034337 2.710197 3.259572 2.506864 3.437380 4.283971 2.693019 4.594095 4.093695 5.365993 5.494523 3.722346 2.606613 4.457655 3.581065 4.402815 0.000000 2.780652 2.183910 2.180016 1.104725 3.478810 3.477361 2.786740 3.938386 2.909823 2.593848 4.672711 3.474061 5.340605 2.839728 5.899230 6.178124 4.753382 3.436574 5.716234 4.681413 5.690627 1.765440 0.000000 2.681112 2.195813 4.028556 3.481231 1.106575 3.411115 2.814458 2.159745 5.239382 4.896710 4.551981 3.384882 2.632513 4.051111 4.797098 4.010921 3.338113 4.617188 4.531555 5.539340 5.507967 3.768541 4.341896 0.000000 3.422159 2.183174 3.450605 2.801987 1.114010 3.059392 2.706685 2.124744 4.232984 4.744175 4.276526 2.582443 2.948812 4.674380 4.740357 4.202539 2.603475 3.488724 3.504371 4.202169 4.212066 2.579250 3.797816 1.765794 0.000000 2.672396 2.192584 4.791463 3.498424 2.837263 5.012001 1.108317 4.258470 5.938371 5.421657 6.377964 2.143606 5.173581 3.120404 7.020306 6.503809 2.652960 3.373083 4.022575 4.528927 4.791984 3.752009 3.757778 2.656014 3.120168 0.000000 2.779674 2.192449 4.249691 2.766878 3.501290 4.997791 1.109260 4.715333 5.196682 4.739752 6.379680 2.139789 5.928777 2.643029 7.318629 7.126068 3.357800 2.663300 4.515850 4.027711 4.787193 3.028588 2.542508 3.824773 3.724854 1.758688 0.000000 5.271394 4.749467 2.200395 3.471439 4.908807 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5.546156 5.195548 7.147566 6.937246 2.247700 3.802706 3.303129 2.350001 3.537493 3.847288 5.611710 0.000000 4.449682 4.153229 4.769133 4.926955 2.706910 3.443987 5.152072 2.172604 5.784756 5.655331 3.892924 5.561786 1.097805 5.906521 3.429433 2.172407 5.321145 6.647069 6.211625 7.381878 7.192838 5.108132 5.967653 2.421942 3.058982 5.042123 6.125087 6.162253 6.718665 5.578982 5.964125 5.360710 6.636727 4.020281 4.989273 0.000000 2.121749 2.828784 3.513492 2.887394 4.243708 4.466666 3.367590 4.733214 4.686424 2.980226 5.562824 4.684881 5.971297 1.104867 6.653919 6.832804 5.896263 5.067092 7.133634 6.462754 7.381371 3.870549 2.319775 4.672564 4.977704 3.819976 2.830573 5.372152 4.537847 5.399092 3.987162 2.465333 2.755017 2.991501 5.785469 6.457413 0.000000 2.194196 2.965137 4.751228 3.757187 4.283964 5.400162 2.829279 5.192313 6.027884 4.548304 6.628908 4.274507 6.284130 1.115417 7.519203 7.370127 5.301960 4.957724 6.624696 6.351346 7.078685 4.556107 3.409277 4.334781 4.979454 2.800350 2.267043 6.830014 5.960619 6.533337 5.564151 3.872725 4.496704 2.603574 7.076463 6.474752 1.790698 0.000000 2.106785 3.469710 4.517130 4.103924 4.545372 4.982365 4.062001 4.964261 5.929160 3.853462 5.948144 5.563103 5.910939 1.105457 6.766685 6.751845 6.527230 6.286374 7.891307 7.692352 8.406957 5.133785 3.883919 4.593139 5.491896 4.043042 3.758050 6.490361 6.009355 6.623988 4.659189 2.902330 3.977732 2.386872 6.315580 6.241362 1.777106 1.791766 0.000000 6.362310 6.287399 4.736570 6.024453 5.456504 3.461915 7.794977 3.936460 5.062279 5.096911 2.176602 8.293093 3.432722 7.513008 1.095935 2.183292 8.562574 8.861772 9.328425 9.604231 9.825063 6.335558 6.875804 5.917973 5.882623 8.149747 8.438136 4.579447 6.121398 5.158413 4.545881 5.285989 6.120681 6.422756 2.485053 4.341848 7.545649 8.497340 7.628961 0.000000 6.088447 5.970183 5.497527 6.284537 4.709604 3.954496 7.261959 3.458839 6.209308 6.146686 3.437548 7.697165 2.179538 7.457760 2.184557 1.095878 7.595398 8.577829 8.363387 9.266819 9.170456 6.519057 7.301006 4.744192 5.078377 7.319985 8.124725 6.140807 7.288754 6.078534 5.993418 6.018138 7.236183 5.794427 4.334700 2.505173 7.824823 8.259609 7.604235 2.524449 0.000000 4.604081 3.591950 5.814000 4.631883 3.203415 5.668568 2.758116 4.610664 6.635014 6.926820 6.941551 2.178687 5.172700 5.507384 7.327328 6.549146 1.097409 3.431358 2.174936 3.914704 3.440884 4.307256 5.244289 2.952719 2.647283 2.473219 3.716194 7.602599 6.973893 6.239658 7.822866 6.715116 7.327732 4.488649 7.810718 4.750787 6.035843 5.261608 6.367315 8.399261 7.159212 0.000000 4.691558 3.551572 4.567495 3.144508 4.509060 5.560073 2.766500 5.549371 4.746919 5.444285 6.867776 2.178372 6.840359 4.820872 7.945356 7.936535 3.431189 1.097035 3.916106 2.175205 3.441916 2.606368 2.864845 5.201862 4.154749 3.751253 2.514706 5.838998 4.353691 4.604192 6.437163 5.709708 5.180220 5.427697 7.197246 7.130775 4.498101 4.625611 5.920119 8.934637 8.919865 4.340365 0.000000 6.858936 5.603991 7.311856 6.176663 5.142974 7.223143 4.734645 6.314229 7.682394 8.648068 8.379617 3.457815 6.780404 7.725359 8.733452 8.003774 2.176884 3.915205 1.096079 3.437483 2.179880 5.452290 6.756213 5.151286 4.202469 4.769884 5.518799 8.649103 7.944761 6.991886 9.488884 8.677106 8.964137 6.886349 9.175917 6.379207 8.058013 7.456697 8.679251 9.729804 8.535411 2.499938 5.012111 0.000000 6.918097 5.578252 6.365226 5.154944 6.044672 7.139190 4.738957 7.030701 6.124863 7.512327 8.319744 3.456717 8.127046 7.251088 9.260040 9.176340 3.913459 2.176541 3.437137 1.096103 2.179776 4.237502 5.130986 6.701035 5.285112 5.541653 4.790910 7.147581 5.780144 5.580490 8.382605 7.924169 7.312157 7.533038 8.660299 8.307966 6.979232 7.021244 8.356137 10.197548 10.061010 5.010720 2.500161 4.346187 0.000000 7.783024 6.376538 7.546372 6.390132 6.302183 7.856211 5.475393 7.354350 7.473253 8.898836 8.992376 3.955383 8.108789 8.428071 9.614175 9.211374 3.444216 3.445085 2.182848 2.183124 1.095748 5.432782 6.722607 6.691569 5.311839 5.933568 5.931324 8.458049 7.455871 6.711398 9.733967 9.183999 8.967430 8.120042 9.556209 8.003425 8.443066 8.163227 9.499175 10.560294 9.898057 4.346709 4.347377 2.515469 2.515018 0.000000 0.4648942 0.2048586 0.1878250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 255 255 255 255 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 14182 LenP2D= 45283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.88D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 256 256 256 257 257 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -830.298431103774 -830.442567003044 -0.144135899270 -830.701576501113 -0.259009498069 -830.702619780181 -0.001043279068 -830.713809767407 -0.011189987226 -830.714327665982 -0.000517898575 -830.714352417396 -0.000024751414 -830.714355654725 -0.000003237329 -830.714565362537 -0.000209707811 -830.714565564729 -0.000000202192 -830.714565821942 -0.000000257213 -830.714566100216 -0.000000278274 -830.714566108120 -0.000000007904 -830.714566108408 -0.000000000288 -830.714566108466 -0.000000000058 -830.714566108456 0.000000000010 -830.714566108 16 8.270034044686e+02 -5.317280585862e+03 1.965178688913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.42343234e-01 -2.94118857e-01 2.69955711e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 -0.006218604 -0.006895111 -0.006434862 -0.001454491 0.002581519 0.007823255 -0.002943198 -0.001918414 -0.004290774 -0.000096974 0.005175452 -0.000514888 -0.009245028 -0.001420017 -0.005501144 -0.002818632 -0.003987923 -0.002131175 -0.001844939 -0.007646384 0.003758333 -0.002844469 0.001818844 0.006960640 0.001525253 0.000752561 -0.001109560 0.004705768 -0.003239034 0.008946165 0.002480132 -0.002277117 -0.004050484 0.002133602 -0.008585558 0.006232947 -0.000076421 0.000396149 0.000713318 0.011999085 0.002914009 -0.001372579 0.008494684 0.001437521 -0.003913124 0.004888977 0.008406124 0.005344045 0.000059434 0.002081938 0.002278274 -0.000331518 -0.002052384 -0.003131017 -0.002313690 0.009900467 0.005342345 -0.003785119 -0.002517283 -0.010474567 -0.006089431 0.006653340 -0.004432042 0.001626341 -0.000231571 0.002565528 -0.000149969 -0.001808458 -0.001167568 0.000700073 -0.001061889 0.002119533 0.000291728 -0.004578070 0.001768256 0.002994565 0.002079257 0.001218674 0.001884423 0.000604553 -0.001775751 0.006219448 -0.000135563 -0.002669501 -0.004831737 -0.006722607 -0.003023178 -0.003880928 0.005952553 -0.000400641 0.006665686 0.001381846 -0.004500759 -0.001153201 0.000508978 0.001834027 -0.005234341 -0.006578109 -0.006075093 0.002165247 0.004394521 0.003802390 0.002290223 -0.001717736 -0.003003103 -0.003465209 0.002396049 0.005037613 0.000113771 0.000112735 0.000034876 -0.007401257 -0.001798546 0.002907752 -0.000013249 -0.001906133 0.000928107 0.005663560 0.001421072 -0.001857008 0.003221560 0.004340979 0.002751951 0.002222619 0.000185823 0.005549104 0.001172676 -0.005249026 -0.001414098 -0.001448862 0.004235308 0.002178714 -0.002184084 -0.000994570 -0.004393588 -0.003693506 0.003589905 -0.002459342 0.011999085 0.004140885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -830.722018132757 -830.722038156745 -0.000020023989 -830.722038067122 0.000000089623 -830.722038257845 -0.000000190723 -830.722038268602 -0.000000010757 -830.722038271996 -0.000000003394 -830.722038272163 -0.000000000166 -830.722038272169 -0.000000000006 -830.722038272 8 8.261795378127e+02 -5.275359778660e+03 1.944698865861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.975536 -9.937323 -9.912828 -9.910130 -9.908736 -9.904701 -9.904588 -9.903412 -9.901940 -9.901614 -9.900542 -9.897135 -9.894705 -9.892226 -9.891853 -9.891436 -9.889815 -9.888491 -9.882748 -9.874669 -9.866521 -0.824254 -0.774707 -0.771630 -0.729419 -0.712352 -0.690517 -0.671639 -0.658558 -0.651804 -0.610508 -0.607989 -0.603012 -0.593478 -0.544391 -0.539675 -0.532299 -0.518104 -0.502754 -0.472546 -0.453599 -0.439745 -0.431466 -0.416047 -0.410764 -0.406948 -0.400494 -0.386191 -0.383658 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0.29112 -1.65129 0.51293 -0.97659 -0.44857 0.45723 -0.07966 0.06469 0.08847 -0.01152 0.06101 -0.04675 -0.00424 -0.01708 0.01305 0.02083 0.00927 -0.01290 0.00198 -0.06163 -0.01282 0.01263 -0.01550 -0.00232 -0.03712 -0.00149 0.00587 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 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 45 H 1S 2S 46 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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|45 H 1S|2S|46 H 1S|2S 1.15928 0.83106 0.82003 0.78999 1.17577 0.89951 0.98514 0.44686 0.04507 0.20674 1.17445 0.81392 0.72959 0.51310 0.83245 0.83748 0.85326 -0.07427 -0.07172 0.01698 1.17437 0.81386 0.72159 0.55510 0.85557 0.85549 0.85492 0.04427 -0.01406 -0.03787 1.17428 0.81401 0.71724 0.69680 0.87526 0.91812 0.86982 0.12824 0.26654 0.09522 1.17423 0.81399 0.71710 0.72805 0.89136 0.88750 0.90949 0.16537 0.15212 0.24794 1.17440 0.81373 0.75136 0.45959 0.89051 0.83504 0.85207 -0.07762 -0.00935 -0.04940 1.17428 0.81402 0.71745 0.73491 0.86627 0.90147 0.90263 0.09567 0.20885 0.23479 1.17438 0.81379 0.75268 0.43339 0.87887 0.84903 0.85531 -0.04543 0.00174 -0.03813 1.17429 0.81421 0.72570 0.71363 0.91875 0.91744 0.85945 0.23625 0.23973 0.14826 1.17427 0.81421 0.72499 0.71904 0.89829 0.86116 0.94076 0.19779 0.15937 0.26333 1.17436 0.81399 0.75131 0.54133 0.89816 0.85160 0.87139 0.09043 0.18894 0.22686 1.17442 0.81395 0.75541 0.39834 0.81653 0.87741 0.88029 0.07718 -0.13567 -0.15520 1.17437 0.81400 0.74960 0.55926 0.89879 0.84898 0.87157 0.09593 0.18533 0.23805 1.17426 0.81440 0.73050 0.70157 0.93142 0.80424 0.94804 0.22500 0.09748 0.24412 1.17440 0.81412 0.75174 0.53933 0.90807 0.84453 0.85679 0.17069 0.12837 0.09361 1.17440 0.81414 0.75302 0.53396 0.89587 0.85187 0.86023 0.07048 0.19089 0.10947 1.17439 0.81403 0.75174 0.55181 0.82938 0.88240 0.90007 0.18137 0.09125 0.22512 1.17439 0.81402 0.75160 0.55411 0.82685 0.90103 0.88419 0.16213 0.21252 0.12282 1.17442 0.81413 0.75462 0.52649 0.81941 0.89855 0.88563 0.14735 0.17676 0.04831 1.17442 0.81413 0.75467 0.52700 0.82210 0.88209 0.89934 0.16548 0.02758 0.17801 1.17442 0.81418 0.75422 0.53629 0.83097 0.88915 0.88355 0.20598 0.09389 0.05962 0.51511 0.24594 0.51494 0.29347 0.51351 0.28433 0.51108 0.22443 0.51231 0.28434 0.51383 0.26612 0.51332 0.27412 0.51156 0.27827 0.51110 0.26446 0.51348 0.27553 0.50880 0.21495 0.51218 0.29503 0.50569 0.23724 0.51864 0.25245 0.51777 0.25056 0.51449 0.25239 0.51337 0.28219 0.51238 0.26569 0.51697 0.26094 0.51679 0.25983 0.51700 0.25279 0.51696 0.24960 0.51639 0.25960 0.51640 0.25978 0.51600 0.25609 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 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 -0.359455 0.374763 0.176755 -0.555540 -0.687142 0.359674 -0.650343 0.324361 -0.747698 -0.753203 -0.408378 0.497328 -0.435865 -0.671038 -0.281657 -0.254335 -0.401569 -0.403666 -0.245683 -0.244815 -0.242258 0.238952 0.191594 0.202158 0.264488 0.203351 0.220047 0.212556 0.210165 0.224440 0.210993 0.276243 0.192788 0.257070 0.228917 0.231666 0.233125 0.204440 0.221932 0.222085 0.223379 0.230209 0.233434 0.224010 0.223817 0.227908 0.00000 -4.16631125e-01 -2.87462014e-01 2.85568353e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0590 -0.7307 0.7258 1.4772 -129.4959 -121.8210 -119.2527 -0.9306 1.0306 3.2299 -5.9727 1.7022 4.2705 -0.9306 1.0306 3.2299 30.3605 21.0668 26.7700 -13.2380 44.3145 -32.2518 -6.6592 6.0588 19.1120 2.8638 -5681.5299 -1973.5968 -1350.4894 77.4802 80.9659 79.0282 -3.9532 52.2505 -21.7724 -1184.9650 -1121.2112 -535.9305 8.6092 40.4786 25.8425 0 -830.7220383 6.703E-9 2.412E-5 -4.4405423,1.2655641,3.1749782,-0.6918423,0.7662538,2.4013382 C01 [X(C20H25N1)] -0.4166311 -0.287462 0.2855684 @ 0.000017956 -0.000067694 -0.000092218 0.000043593 -0.000039475 0.000058281 0.000039517 -0.000032845 -0.000038854 -0.000018548 -0.000005414 0.000019989 -0.000021505 0.000052710 -0.000067084 -0.000008729 0.000040164 0.000048040 -0.000060603 -0.000017488 -0.000022696 0.000011858 0.000046061 0.000043621 0.000024489 0.000033714 -0.000004649 -0.000017390 0.000042570 0.000027678 -0.000006860 0.000026500 0.000025912 0.000007794 -0.000054338 -0.000008057 0.000023328 -0.000024265 -0.000022672 0.000010068 0.000007780 0.000015743 -0.000024602 0.000002148 0.000005351 -0.000021673 -0.000001963 0.000026780 -0.000024461 0.000002532 -0.000038102 -0.000005700 0.000027737 0.000011670 0.000006009 -0.000023881 0.000008256 0.000005930 -0.000002461 0.000002166 0.000007317 -0.000024325 0.000004786 -0.000008056 0.000007940 0.000013597 0.000007486 -0.000005870 -0.000012942 0.000012505 0.000005493 0.000014944 0.000007349 -0.000030173 0.000005969 -0.000003378 0.000000087 0.000002764 0.000010423 0.000008596 -0.000034657 0.000021302 0.000018828 0.000006690 -0.000006541 -0.000000222 -0.000003260 0.000001135 0.000025166 0.000007266 -0.000008006 0.000001333 0.000010888 0.000033372 0.000029087 -0.000011493 -0.000010521 -0.000013232 -0.000043243 0.000012010 0.000016587 0.000029956 0.000006964 0.000014221 0.000003609 -0.000023073 -0.000004595 0.000020909 -0.000001523 0.000006681 -0.000020990 -0.000020193 -0.000029522 -0.000012970 -0.000000167 -0.000004188 -0.000014516 0.000001336 0.000019343 0.000019258 -0.000008440 0.000007863 0.000018464 -0.000010260 -0.000017484 0.000014788 0.000012271 -0.000018394 -0.000013407 -0.000009942 -0.000016508 0.000005619 0.000004997 -0.000002755 -0.000008673 -0.000008838 -0.000006047 -0.000002509 254.22069999999985 AuxInfo=1/0/N:9,10,14,21,19,20,16,15,17,18,13,11,7,5,4,12,8,6,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3/rA:46NCCCCC3CC3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s2;s5s6;s3;s3;s6;s7;s8;s1;s11;s13s15;s12;s12;s17;s18;s19s20;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s1;s11;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000207946 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:9,10,14,21,19,20,16,15,17,18,13,11,7,5,4,12,8,6,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3/rA:46NCCCCC3CC3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s2;s5s6;s3;s3;s6;s7;s8;s1;s11;s13s15;s12;s12;s17;s18;s19s20;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s1;s11;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22119.inp" -scrdir="/scratch/" chk=000207946-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 000207946 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000285 0.000060 0.090068 0.025488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.133886e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1673.7593475038 260 604 260 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 0 254.22069999999985 AuxInfo=1/0/N:9,10,14,21,19,20,16,15,17,18,13,11,7,5,4,12,8,6,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3/rA:46NCCCCC3CC3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s2;s5s6;s3;s3;s6;s7;s8;s1;s11;s13s15;s12;s12;s17;s18;s19s20;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s1;s11;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486964 0.000000 3.127413 2.651926 0.000000 2.511335 1.551317 1.562917 0.000000 2.445769 1.545278 3.047942 2.496397 0.000000 3.354950 2.965793 1.543889 2.575117 2.571413 0.000000 2.522027 1.589401 4.026219 2.579149 2.565181 4.480971 0.000000 3.056800 2.570640 2.599673 2.904660 1.521538 1.423169 3.946582 0.000000 4.617727 3.909830 1.559349 2.506761 4.207484 2.545478 5.031724 3.707486 0.000000 3.215754 3.414230 1.559440 2.565974 4.101814 2.523016 4.776654 3.607396 2.530680 0.000000 4.570861 4.369119 2.560068 3.896829 3.854193 1.420245 5.898665 2.440591 3.057576 3.097939 0.000000 3.922722 2.661983 4.632397 3.177468 3.123209 5.057927 1.520029 4.497425 5.264765 5.692196 6.443110 0.000000 4.133157 3.838805 3.890186 4.321651 2.530586 2.455155 5.084163 1.418246 4.859128 4.757437 2.795137 5.557844 0.000000 1.470867 2.559058 3.898269 3.193025 3.838154 4.515540 3.035412 4.467088 5.259572 3.537111 5.658524 4.511451 5.573868 0.000000 5.359325 5.222743 3.874318 5.047291 4.360645 2.474734 6.715080 2.840589 4.390493 4.395843 1.410092 7.222719 2.434268 6.574017 0.000000 5.178832 5.010564 4.401693 5.222371 3.842798 2.858647 6.372268 2.468404 5.149619 5.092941 2.439789 6.843844 1.409816 6.539438 1.413582 0.000000 4.761600 3.539760 5.553078 4.264755 3.411011 5.639360 2.558641 4.795690 6.175770 6.737007 6.949198 1.421420 5.559949 5.555252 7.496095 6.888091 0.000000 4.809161 3.516854 4.855802 3.420524 4.157678 5.578737 2.563528 5.324712 5.107538 5.924408 6.908294 1.421174 6.492831 5.184596 7.841737 7.663330 2.435219 0.000000 6.106902 4.796152 6.480077 5.258670 4.561096 6.570657 3.862555 5.792276 6.831557 7.783518 7.797496 2.469497 6.465993 6.888871 8.307468 7.710889 1.412739 2.819171 0.000000 6.143713 4.778656 5.891300 4.598013 5.144442 6.518109 3.865130 6.238087 5.880251 7.089411 7.760575 2.468324 7.285513 6.592353 8.621151 8.412157 2.817404 1.412698 2.442068 0.000000 6.702370 5.312589 6.631605 5.402098 5.317789 6.969112 4.379648 6.447174 6.702050 7.942923 8.174306 2.859635 7.276814 7.338910 8.839293 8.436501 2.449841 2.451062 1.414182 1.414576 0.000000 3.432560 2.145594 2.181890 1.107047 2.708746 3.012201 2.724758 3.224890 2.526290 3.469762 4.279001 2.740639 4.567105 4.160391 5.366100 5.488198 3.746869 2.728275 4.514963 3.710173 4.503699 0.000000 2.807390 2.197475 2.181904 1.109041 3.475153 3.492109 2.809579 3.950798 2.880887 2.626171 4.709868 3.493136 5.366637 2.941299 5.951099 6.228805 4.782424 3.470760 5.757851 4.721394 5.737559 1.771711 0.000000 2.644821 2.186996 4.046305 3.472276 1.110611 3.430191 2.840725 2.166943 5.290659 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7.843154 6.940930 7.727348 3.610883 3.837358 6.018420 5.154758 6.928339 6.243623 0.000000 4.924077 4.228825 2.199018 2.688091 4.841774 3.506564 5.121623 4.594774 1.107031 2.803505 4.104183 5.320037 5.841030 5.288239 5.467511 6.217987 6.392052 4.920287 7.006977 5.691760 6.700268 2.671321 2.634961 5.921502 4.911131 6.138485 5.099354 1.784353 0.000000 5.057726 4.079134 2.213061 2.795794 4.105322 2.780038 5.053527 3.677910 1.105517 3.507963 3.317196 4.987867 4.732027 5.862758 4.462541 5.070030 5.724736 4.777791 6.201010 5.336064 6.026403 2.384853 3.368669 5.206385 3.934693 5.989468 5.402417 1.788281 1.792361 0.000000 4.143730 4.387692 2.211588 3.534772 4.839978 2.773521 5.820624 4.034248 2.782880 1.105342 2.800226 6.685920 4.970622 4.510093 4.049764 4.994748 7.661858 6.900715 8.663684 7.996130 8.817374 4.323462 3.672854 5.629767 5.516203 6.474570 5.866063 2.543856 3.183035 3.784939 0.000000 2.507938 3.159302 2.194768 2.826612 3.887820 2.763786 4.533680 3.507581 3.496358 1.101824 3.433337 5.675342 4.574445 2.780596 4.531030 5.017053 6.673765 6.126238 7.851326 7.389823 8.171010 3.880040 2.908620 4.488896 4.760285 5.025770 4.529795 3.777905 3.803878 4.366186 1.792545 0.000000 3.673952 3.829997 2.203489 2.794326 4.799892 3.493948 4.941273 4.540270 2.760870 1.107688 4.111711 5.821836 5.776190 3.603009 5.454037 6.172219 7.015233 5.843267 8.020280 7.014774 8.024409 3.636700 2.404352 5.632502 5.392767 5.717710 4.697681 3.054293 2.575889 3.801611 1.786928 1.801588 0.000000 1.026527 2.097489 3.897950 3.379662 2.509159 3.761616 2.928519 3.135123 5.419971 4.017309 4.881007 4.299478 3.911073 2.095061 5.421797 5.010439 4.878975 5.387728 6.263119 6.667762 7.046576 4.194201 3.799887 2.269185 3.523498 2.677741 3.333555 6.079516 5.837490 5.778911 4.825634 3.202184 4.595487 0.000000 5.169971 5.016684 2.744368 4.266007 4.744754 2.178983 6.535909 3.436207 2.849003 2.967813 1.096440 7.080126 3.891484 6.062376 2.161908 3.425990 7.716957 7.375021 8.527826 8.218440 8.761660 4.659976 4.898025 5.546156 5.195548 7.147565 6.937246 2.247700 3.802706 3.303129 2.350000 3.537492 3.847288 5.611711 0.000000 4.449682 4.153229 4.769133 4.926955 2.706911 3.443987 5.152072 2.172605 5.784756 5.655331 3.892924 5.561786 1.097805 5.906521 3.429433 2.172408 5.321145 6.647069 6.211624 7.381878 7.192837 5.108132 5.967653 2.421941 3.058982 5.042123 6.125087 6.162253 6.718665 5.578982 5.964125 5.360711 6.636728 4.020281 4.989273 0.000000 2.121749 2.828784 3.513493 2.887394 4.243708 4.466667 3.367590 4.733214 4.686424 2.980226 5.562824 4.684881 5.971297 1.104867 6.653920 6.832804 5.896263 5.067091 7.133634 6.462754 7.381370 3.870550 2.319775 4.672565 4.977704 3.819976 2.830573 5.372152 4.537847 5.399092 3.987162 2.465333 2.755017 2.991501 5.785469 6.457413 0.000000 2.194196 2.965137 4.751229 3.757187 4.283964 5.400162 2.829279 5.192313 6.027884 4.548304 6.628907 4.274507 6.284130 1.115417 7.519203 7.370127 5.301960 4.957724 6.624696 6.351347 7.078685 4.556107 3.409278 4.334781 4.979454 2.800350 2.267043 6.830014 5.960619 6.533338 5.564151 3.872725 4.496705 2.603574 7.076463 6.474752 1.790698 0.000000 2.106785 3.469710 4.517130 4.103923 4.545372 4.982365 4.062000 4.964261 5.929160 3.853461 5.948144 5.563102 5.910940 1.105457 6.766686 6.751845 6.527229 6.286374 7.891307 7.692352 8.406957 5.133785 3.883918 4.593140 5.491896 4.043041 3.758050 6.490361 6.009355 6.623988 4.659189 2.902330 3.977732 2.386872 6.315580 6.241363 1.777105 1.791765 0.000000 6.362311 6.287400 4.736570 6.024453 5.456504 3.461916 7.794977 3.936460 5.062280 5.096912 2.176603 8.293094 3.432722 7.513008 1.095935 2.183292 8.562575 8.861772 9.328425 9.604231 9.825063 6.335558 6.875803 5.917973 5.882623 8.149747 8.438137 4.579448 6.121399 5.158414 4.545881 5.285990 6.120681 6.422757 2.485053 4.341848 7.545649 8.497340 7.628961 0.000000 6.088447 5.970183 5.497527 6.284536 4.709605 3.954496 7.261958 3.458839 6.209308 6.146686 3.437548 7.697165 2.179537 7.457759 2.184556 1.095878 7.595399 8.577830 8.363387 9.266819 9.170456 6.519057 7.301006 4.744192 5.078377 7.319985 8.124725 6.140807 7.288754 6.078534 5.993418 6.018138 7.236183 5.794428 4.334700 2.505173 7.824823 8.259609 7.604235 2.524449 0.000000 4.604081 3.591950 5.814000 4.631882 3.203415 5.668568 2.758116 4.610664 6.635013 6.926820 6.941550 2.178687 5.172700 5.507384 7.327328 6.549146 1.097410 3.431358 2.174936 3.914704 3.440885 4.307256 5.244289 2.952719 2.647283 2.473219 3.716194 7.602599 6.973893 6.239658 7.822865 6.715116 7.327732 4.488649 7.810718 4.750787 6.035843 5.261608 6.367315 8.399262 7.159212 0.000000 4.691558 3.551572 4.567496 3.144508 4.509060 5.560074 2.766500 5.549372 4.746919 5.444285 6.867776 2.178372 6.840359 4.820873 7.945357 7.936536 3.431188 1.097034 3.916105 2.175204 3.441915 2.606368 2.864845 5.201862 4.154749 3.751253 2.514706 5.838999 4.353691 4.604192 6.437163 5.709708 5.180221 5.427697 7.197246 7.130775 4.498101 4.625612 5.920119 8.934637 8.919865 4.340364 0.000000 6.858936 5.603991 7.311856 6.176662 5.142974 7.223143 4.734645 6.314230 7.682393 8.648068 8.379617 3.457814 6.780404 7.725359 8.733452 8.003774 2.176884 3.915205 1.096079 3.437482 2.179880 5.452289 6.756213 5.151286 4.202469 4.769884 5.518799 8.649103 7.944760 6.991886 9.488883 8.677106 8.964137 6.886349 9.175917 6.379206 8.058013 7.456697 8.679251 9.729804 8.535411 2.499938 5.012110 0.000000 6.918097 5.578252 6.365226 5.154944 6.044672 7.139190 4.738957 7.030701 6.124863 7.512327 8.319744 3.456717 8.127046 7.251088 9.260040 9.176341 3.913458 2.176541 3.437137 1.096103 2.179776 4.237502 5.130986 6.701035 5.285112 5.541653 4.790910 7.147581 5.780143 5.580489 8.382604 7.924169 7.312157 7.533038 8.660299 8.307966 6.979231 7.021245 8.356136 10.197548 10.061010 5.010720 2.500160 4.346187 0.000000 7.783025 6.376539 7.546373 6.390132 6.302184 7.856212 5.475394 7.354351 7.473253 8.898836 8.992376 3.955384 8.108790 8.428072 9.614176 9.211375 3.444217 3.445086 2.182849 2.183125 1.095749 5.432783 6.722607 6.691570 5.311839 5.933568 5.931325 8.458050 7.455871 6.711398 9.733967 9.183999 8.967430 8.120043 9.556210 8.003425 8.443066 8.163228 9.499176 10.560294 9.898057 4.346710 4.347377 2.515469 2.515018 0.000000 C20H25N 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 0 254.22069999999985 AuxInfo=1/0/N:9,10,14,21,19,20,16,15,17,18,13,11,7,5,4,12,8,6,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3/rA:46NCCCCC3CC3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s2;s5s6;s3;s3;s6;s7;s8;s1;s11;s13s15;s12;s12;s17;s18;s19s20;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s1;s11;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4648942 0.2048586 0.1878250 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= 15576 NPrTT= 78331 LenC2= 14182 LenP2D= 45283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.88D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 255 255 256 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -830.327912281697 -830.463500765159 -0.135588483462 -830.710788704578 -0.247287939419 -830.711277728407 -0.000489023829 -830.721479057897 -0.010201329490 -830.722049450937 -0.000570393040 -830.722076747722 -0.000027296785 -830.722080080313 -0.000003332592 -830.722148229761 -0.000068149448 -830.722148495051 -0.000000265290 -830.722148712342 -0.000000217291 -830.722149100911 -0.000000388569 -830.722149112008 -0.000000011097 -830.722149112281 -0.000000000274 -830.722149112366 -0.000000000085 -830.722149112388 -0.000000000022 -830.722149112 16 8.261789022452e+02 -5.275359053824e+03 1.944698654963e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754073. IVT= 224998 IEndB= 224998 NGot= 939524096 MDV= 363659684 LenX= 363659684 LenY= 363591643 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= 33930 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542465. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.52D+02 6.57D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 6.42D+01 1.67D+00. 138 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 2.07D-01 4.18D-02. 138 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 3.84D-05 4.21D-04. 69 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.02D-08 1.05D-05. 3 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.76D-12 7.66D-08. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.17D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 626 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.215 6.234 209.346 -10.045 18.640 192.962 392.843 17.632 384.322 -18.971 64.393 373.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5478.100S 2017-11-10T17:27:08.000+01:00 -13.97555 -9.93734 -9.91283 -9.91013 -9.90874 -9.90470 -9.90459 -9.90341 -9.90194 -9.90162 -9.90055 -9.89714 -9.89472 -9.89223 -9.89187 -9.89144 -9.88982 -9.88849 -9.88276 -9.87467 -9.86652 -0.82426 -0.77471 -0.77164 -0.72942 -0.71235 -0.69052 -0.67164 -0.65856 -0.65180 -0.61051 -0.60799 -0.60301 -0.59348 -0.54439 -0.53968 -0.53230 -0.51811 -0.50276 -0.47255 -0.45361 -0.43975 -0.43147 -0.41605 -0.41077 -0.40695 -0.40050 -0.38619 -0.38366 -0.37837 -0.37069 -0.36769 -0.35934 -0.35537 -0.34986 -0.34782 -0.34048 -0.33460 -0.33263 -0.32423 -0.31768 -0.31240 -0.30536 -0.29916 -0.29724 -0.29558 -0.28984 -0.28651 -0.27335 -0.25835 -0.25688 -0.22405 -0.22034 -0.20646 -0.19929 -0.16008 -0.03678 -0.03628 -0.02535 -0.01920 0.06522 0.08005 0.08491 0.08720 0.09862 0.10058 0.11199 0.11465 0.11819 0.12168 0.12444 0.13070 0.13294 0.13628 0.13805 0.14183 0.14315 0.14509 0.14742 0.15635 0.15914 0.16484 0.17131 0.17290 0.17681 0.17904 0.18336 0.19656 0.19837 0.20708 0.21188 0.21774 0.21902 0.22659 0.23274 0.23526 0.23898 0.24254 0.24724 0.25639 0.25965 0.26058 0.27155 0.28078 0.28558 0.29179 0.29298 0.29787 0.30074 0.31425 0.32012 0.32263 0.32411 0.33642 0.34119 0.34707 0.35636 0.36054 0.36773 0.37217 0.37726 0.37893 0.38215 0.38663 0.39257 0.39693 0.39887 0.40207 0.40691 0.40830 0.41751 0.42211 0.42887 0.43091 0.43268 0.43824 0.44832 0.45383 0.45581 0.46532 0.47726 0.47997 0.49187 0.50235 0.51697 0.52261 0.53084 0.53706 0.54083 0.55925 0.56418 0.58157 0.59214 0.59821 0.61024 0.61971 0.62305 0.63977 0.64487 0.65337 0.66046 0.67089 0.69573 0.70198 0.70662 0.72685 0.74401 0.76789 0.77844 0.81774 0.82395 0.84371 0.86428 0.86886 0.88907 0.90850 0.91444 0.92008 0.94041 0.94383 0.95525 0.96277 0.97907 0.99287 1.00547 1.01188 1.02196 1.02971 1.03351 1.06715 1.08952 1.09358 1.09730 1.10944 1.12344 1.13435 1.14837 1.15272 1.15937 1.16908 1.18502 1.19592 1.21300 1.23846 1.25205 1.26814 1.27004 1.30429 1.31865 1.32209 1.34953 1.36360 1.39461 1.41002 1.49488 1.50233 1.52354 1.55619 1.57721 22.32533 22.37487 22.52626 22.55600 22.55617 22.56876 22.59894 22.61571 22.62224 22.65102 22.65367 22.67605 22.70064 22.70667 22.71263 22.72260 22.74419 22.77666 22.78674 22.81533 31.55038 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 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 -0.359322 0.374044 0.176855 -0.555272 -0.686854 0.359736 -0.650659 0.324119 -0.747652 -0.753180 -0.408440 0.497488 -0.435892 -0.670981 -0.281627 -0.254316 -0.401495 -0.403790 -0.245737 -0.244755 -0.242255 0.238959 0.191580 0.202186 0.264520 0.203429 0.220122 0.212547 0.210161 0.224441 0.210983 0.276242 0.192779 0.257084 0.228938 0.231672 0.233118 0.204441 0.221931 0.222086 0.223377 0.230191 0.233458 0.224023 0.223810 0.227907 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C C C C C C C C C C C C C C -0.102238 0.374044 0.176855 -0.124733 -0.220149 0.359736 -0.227107 0.324119 -0.100504 -0.073175 -0.179501 0.497488 -0.204221 -0.011491 -0.059541 -0.030939 -0.171304 -0.170332 -0.021714 -0.020945 -0.014348 0.00000 -4.01126717e-01 3.01599396e-01 -2.93330221e-01 2.45214537e+02 6.23355032e+00 2.09345876e+02 -1.00453473e+01 1.86398070e+01 1.92962414e+02 -5.4787 -0.0007 -0.0006 -0.0003 5.8709 18.3522 28.1522 43.1415 65.0813 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4791 43.1219 65.0636 70.7953 99.3776 120.1737 139.6411 174.2866 190.5049 202.5373 215.5575 234.8474 242.8808 262.1768 278.7801 294.3592 308.4661 335.6108 353.9725 365.0394 382.0358 397.8644 406.5834 428.5559 454.0074 480.7815 506.7951 527.1033 543.6552 557.5235 573.9213 601.0652 618.1146 635.6346 698.6462 708.4969 730.3804 757.9851 765.7341 783.6488 807.6766 823.9875 853.9954 863.3761 866.7353 887.3011 901.7519 914.2644 923.3276 926.1287 945.8774 957.5392 974.8774 981.6295 989.9616 991.3515 1001.4669 1018.6701 1027.5172 1039.0193 1051.2047 1064.5876 1081.9528 1094.3056 1111.2501 1123.5153 1132.8153 1151.9219 1162.9619 1171.4117 1173.9837 1181.9508 1188.3137 1204.7531 1216.5078 1224.5040 1242.0900 1273.2400 1282.9792 1293.0978 1309.5474 1330.7871 1335.6207 1349.3429 1364.0235 1378.1083 1381.1311 1389.5337 1431.6818 1437.3760 1438.5881 1445.7022 1453.0383 1460.9819 1466.1257 1469.6726 1475.0819 1477.1915 1479.8254 1481.8693 1484.6745 1495.6150 1506.4953 1588.1416 1589.4894 1611.0545 1611.7318 2893.9503 2952.8433 2967.9923 2969.3652 2970.9817 2974.6873 3010.8256 3015.8776 3028.7640 3031.8900 3057.2758 3064.2231 3069.6175 3077.2589 3103.4990 3105.7933 3113.5161 3117.1624 3118.4926 3131.8528 3134.7085 3142.4618 3156.0566 3161.3690 3468.1057 4.0070 4.2840 3.7593 3.6689 3.4173 2.7998 2.3565 3.3327 2.6814 3.2793 1.3884 1.3913 1.7996 2.2047 1.2741 2.6858 2.6560 3.1275 2.0033 2.7509 2.3184 2.7655 2.8466 3.5847 2.8861 2.1107 2.6082 2.9642 3.3378 3.2010 2.7108 3.7659 6.2485 4.4611 4.2630 1.7074 2.1837 2.1142 1.5843 2.7073 3.2540 3.9608 1.2828 2.3232 1.5464 1.9454 1.7906 1.6425 1.5033 1.9286 1.4522 1.9656 1.3817 1.3258 6.1887 1.3333 1.7284 1.7504 2.1793 2.5535 2.2581 1.7862 2.1257 1.6768 1.4593 2.4221 1.7937 1.4118 1.6279 1.0726 1.0936 1.9534 1.1276 2.0972 2.5672 2.2706 1.8548 1.4461 1.9163 1.9809 1.6150 1.2835 1.3914 1.7203 1.1895 5.5258 6.8613 1.2412 1.1511 2.2376 2.1182 1.1722 1.0889 1.1033 1.0804 1.1321 1.1150 1.1183 1.1258 2.0843 1.5870 1.2511 1.0571 5.9036 7.0105 6.1025 6.2770 1.0546 1.0627 1.0375 1.0479 1.0573 1.0495 1.0960 1.0759 1.0992 1.1008 1.0983 1.0987 1.0996 1.0994 1.0983 1.0872 1.0867 1.0863 1.0866 1.0910 1.0929 1.0959 1.1005 1.1014 1.0749 0.0018 0.0047 0.0094 0.0108 0.0199 0.0238 0.0271 0.0596 0.0573 0.0793 0.0380 0.0452 0.0625 0.0893 0.0583 0.1371 0.1489 0.2075 0.1479 0.2160 0.1994 0.2579 0.2772 0.3879 0.3505 0.2875 0.3947 0.4852 0.5812 0.5862 0.5261 0.8016 1.4066 1.0620 1.2260 0.5050 0.6863 0.7157 0.5473 0.9795 1.2507 1.5844 0.5512 1.0203 0.6845 0.9024 0.8579 0.8089 0.7551 0.9746 0.7655 1.0619 0.7737 0.7527 3.5734 0.7720 1.0213 1.0702 1.3556 1.6242 1.4702 1.1927 1.4661 1.1831 1.0617 1.8014 1.3562 1.1037 1.2972 0.8672 0.8881 1.6078 0.9382 1.7935 2.2384 2.0059 1.6860 1.3813 1.8585 1.9516 1.6318 1.3392 1.4624 1.8455 1.3039 6.1832 7.7113 1.4120 1.3901 2.7237 2.5828 1.4435 1.3545 1.3875 1.3683 1.4407 1.4294 1.4377 1.4525 2.6967 2.0611 1.6488 1.4135 8.7730 10.4355 9.3321 9.6070 5.2040 5.4596 5.3850 5.4437 5.4983 5.4714 5.8535 5.7655 5.9409 5.9619 6.0483 6.0781 6.1046 6.1341 6.2327 6.1786 6.2067 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AuxInfo=1/0/N:9,10,14,21,19,20,16,15,17,18,13,11,7,5,4,12,8,6,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3/rA:46NCCCCC3CC3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s2;s5s6;s3;s3;s6;s7;s8;s1;s11;s13s15;s12;s12;s17;s18;s19s20;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s1;s11;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000207946 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:9,10,14,21,19,20,16,15,17,18,13,11,7,5,4,12,8,6,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3/rA:46NCCCCC3CC3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s2;s5s6;s3;s3;s6;s7;s8;s1;s11;s13s15;s12;s12;s17;s18;s19s20;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s1;s11;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22119.inp" -scrdir="/scratch/" chk=000207946-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 000207946 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000285 0.000060 0.090068 0.025488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.133886e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1673.7593475038 260 604 260 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 0 254.22069999999985 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5.675342 4.574445 2.780596 4.531030 5.017053 6.673765 6.126238 7.851326 7.389823 8.171010 3.880040 2.908620 4.488896 4.760285 5.025770 4.529795 3.777905 3.803878 4.366186 1.792545 0.000000 3.673952 3.829997 2.203489 2.794326 4.799892 3.493948 4.941273 4.540270 2.760870 1.107688 4.111711 5.821836 5.776190 3.603009 5.454037 6.172219 7.015233 5.843267 8.020280 7.014774 8.024409 3.636700 2.404352 5.632502 5.392767 5.717710 4.697681 3.054293 2.575889 3.801611 1.786928 1.801588 0.000000 1.026527 2.097489 3.897950 3.379662 2.509159 3.761616 2.928519 3.135123 5.419971 4.017309 4.881007 4.299478 3.911073 2.095061 5.421797 5.010439 4.878975 5.387728 6.263119 6.667762 7.046576 4.194201 3.799887 2.269185 3.523498 2.677741 3.333555 6.079516 5.837490 5.778911 4.825634 3.202184 4.595487 0.000000 5.169971 5.016684 2.744368 4.266007 4.744754 2.178983 6.535909 3.436207 2.849003 2.967813 1.096440 7.080126 3.891484 6.062376 2.161908 3.425990 7.716957 7.375021 8.527826 8.218440 8.761660 4.659976 4.898025 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2.267043 6.830014 5.960619 6.533338 5.564151 3.872725 4.496705 2.603574 7.076463 6.474752 1.790698 0.000000 2.106785 3.469710 4.517130 4.103923 4.545372 4.982365 4.062000 4.964261 5.929160 3.853461 5.948144 5.563102 5.910940 1.105457 6.766686 6.751845 6.527229 6.286374 7.891307 7.692352 8.406957 5.133785 3.883918 4.593140 5.491896 4.043041 3.758050 6.490361 6.009355 6.623988 4.659189 2.902330 3.977732 2.386872 6.315580 6.241363 1.777105 1.791765 0.000000 6.362311 6.287400 4.736570 6.024453 5.456504 3.461916 7.794977 3.936460 5.062280 5.096912 2.176603 8.293094 3.432722 7.513008 1.095935 2.183292 8.562575 8.861772 9.328425 9.604231 9.825063 6.335558 6.875803 5.917973 5.882623 8.149747 8.438137 4.579448 6.121399 5.158414 4.545881 5.285990 6.120681 6.422757 2.485053 4.341848 7.545649 8.497340 7.628961 0.000000 6.088447 5.970183 5.497527 6.284536 4.709605 3.954496 7.261958 3.458839 6.209308 6.146686 3.437548 7.697165 2.179537 7.457759 2.184556 1.095878 7.595399 8.577830 8.363387 9.266819 9.170456 6.519057 7.301006 4.744192 5.078377 7.319985 8.124725 6.140807 7.288754 6.078534 5.993418 6.018138 7.236183 5.794428 4.334700 2.505173 7.824823 8.259609 7.604235 2.524449 0.000000 4.604081 3.591950 5.814000 4.631882 3.203415 5.668568 2.758116 4.610664 6.635013 6.926820 6.941550 2.178687 5.172700 5.507384 7.327328 6.549146 1.097410 3.431358 2.174936 3.914704 3.440885 4.307256 5.244289 2.952719 2.647283 2.473219 3.716194 7.602599 6.973893 6.239658 7.822865 6.715116 7.327732 4.488649 7.810718 4.750787 6.035843 5.261608 6.367315 8.399262 7.159212 0.000000 4.691558 3.551572 4.567496 3.144508 4.509060 5.560074 2.766500 5.549372 4.746919 5.444285 6.867776 2.178372 6.840359 4.820873 7.945357 7.936536 3.431188 1.097034 3.916105 2.175204 3.441915 2.606368 2.864845 5.201862 4.154749 3.751253 2.514706 5.838999 4.353691 4.604192 6.437163 5.709708 5.180221 5.427697 7.197246 7.130775 4.498101 4.625612 5.920119 8.934637 8.919865 4.340364 0.000000 6.858936 5.603991 7.311856 6.176662 5.142974 7.223143 4.734645 6.314230 7.682393 8.648068 8.379617 3.457814 6.780404 7.725359 8.733452 8.003774 2.176884 3.915205 1.096079 3.437482 2.179880 5.452289 6.756213 5.151286 4.202469 4.769884 5.518799 8.649103 7.944760 6.991886 9.488883 8.677106 8.964137 6.886349 9.175917 6.379206 8.058013 7.456697 8.679251 9.729804 8.535411 2.499938 5.012110 0.000000 6.918097 5.578252 6.365226 5.154944 6.044672 7.139190 4.738957 7.030701 6.124863 7.512327 8.319744 3.456717 8.127046 7.251088 9.260040 9.176341 3.913458 2.176541 3.437137 1.096103 2.179776 4.237502 5.130986 6.701035 5.285112 5.541653 4.790910 7.147581 5.780143 5.580489 8.382604 7.924169 7.312157 7.533038 8.660299 8.307966 6.979231 7.021245 8.356136 10.197548 10.061010 5.010720 2.500160 4.346187 0.000000 7.783025 6.376539 7.546373 6.390132 6.302184 7.856212 5.475394 7.354351 7.473253 8.898836 8.992376 3.955384 8.108790 8.428072 9.614176 9.211375 3.444217 3.445086 2.182849 2.183125 1.095749 5.432783 6.722607 6.691570 5.311839 5.933568 5.931325 8.458050 7.455871 6.711398 9.733967 9.183999 8.967430 8.120043 9.556210 8.003425 8.443066 8.163228 9.499176 10.560294 9.898057 4.346710 4.347377 2.515469 2.515018 0.000000 C20H25N 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 0 254.22069999999985 AuxInfo=1/0/N:9,10,14,21,19,20,16,15,17,18,13,11,7,5,4,12,8,6,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3/rA:46NCCCCC3CC3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s2;s5s6;s3;s3;s6;s7;s8;s1;s11;s13s15;s12;s12;s17;s18;s19s20;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s1;s11;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4648942 0.2048586 0.1878250 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= 15576 NPrTT= 78331 LenC2= 14182 LenP2D= 45283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.88D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 255 255 256 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -830.327912281697 -830.463500765159 -0.135588483462 -830.710788704578 -0.247287939419 -830.711277728407 -0.000489023829 -830.721479057897 -0.010201329490 -830.722049450937 -0.000570393040 -830.722076747722 -0.000027296785 -830.722080080313 -0.000003332592 -830.722148229761 -0.000068149448 -830.722148495051 -0.000000265290 -830.722148712342 -0.000000217291 -830.722149100911 -0.000000388569 -830.722149112008 -0.000000011097 -830.722149112281 -0.000000000274 -830.722149112366 -0.000000000085 -830.722149112388 -0.000000000022 -830.722149112 16 8.261789022452e+02 -5.275359053824e+03 1.944698654963e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754073. IVT= 224998 IEndB= 224998 NGot= 939524096 MDV= 363659684 LenX= 363659684 LenY= 363591643 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= 33930 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542465. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.52D+02 6.57D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 6.42D+01 1.67D+00. 138 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 2.07D-01 4.18D-02. 138 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 3.84D-05 4.21D-04. 69 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.02D-08 1.05D-05. 3 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.76D-12 7.66D-08. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.17D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 626 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.215 6.234 209.346 -10.045 18.640 192.962 392.843 17.632 384.322 -18.971 64.393 373.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5478.100S 2017-11-10T17:27:08.000+01:00 -13.97555 -9.93734 -9.91283 -9.91013 -9.90874 -9.90470 -9.90459 -9.90341 -9.90194 -9.90162 -9.90055 -9.89714 -9.89472 -9.89223 -9.89187 -9.89144 -9.88982 -9.88849 -9.88276 -9.87467 -9.86652 -0.82426 -0.77471 -0.77164 -0.72942 -0.71235 -0.69052 -0.67164 -0.65856 -0.65180 -0.61051 -0.60799 -0.60301 -0.59348 -0.54439 -0.53968 -0.53230 -0.51811 -0.50276 -0.47255 -0.45361 -0.43975 -0.43147 -0.41605 -0.41077 -0.40695 -0.40050 -0.38619 -0.38366 -0.37837 -0.37069 -0.36769 -0.35934 -0.35537 -0.34986 -0.34782 -0.34048 -0.33460 -0.33263 -0.32423 -0.31768 -0.31240 -0.30536 -0.29916 -0.29724 -0.29558 -0.28984 -0.28651 -0.27335 -0.25835 -0.25688 -0.22405 -0.22034 -0.20646 -0.19929 -0.16008 -0.03678 -0.03628 -0.02535 -0.01920 0.06522 0.08005 0.08491 0.08720 0.09862 0.10058 0.11199 0.11465 0.11819 0.12168 0.12444 0.13070 0.13294 0.13628 0.13805 0.14183 0.14315 0.14509 0.14742 0.15635 0.15914 0.16484 0.17131 0.17290 0.17681 0.17904 0.18336 0.19656 0.19837 0.20708 0.21188 0.21774 0.21902 0.22659 0.23274 0.23526 0.23898 0.24254 0.24724 0.25639 0.25965 0.26058 0.27155 0.28078 0.28558 0.29179 0.29298 0.29787 0.30074 0.31425 0.32012 0.32263 0.32411 0.33642 0.34119 0.34707 0.35636 0.36054 0.36773 0.37217 0.37726 0.37893 0.38215 0.38663 0.39257 0.39693 0.39887 0.40207 0.40691 0.40830 0.41751 0.42211 0.42887 0.43091 0.43268 0.43824 0.44832 0.45383 0.45581 0.46532 0.47726 0.47997 0.49187 0.50235 0.51697 0.52261 0.53084 0.53706 0.54083 0.55925 0.56418 0.58157 0.59214 0.59821 0.61024 0.61971 0.62305 0.63977 0.64487 0.65337 0.66046 0.67089 0.69573 0.70198 0.70662 0.72685 0.74401 0.76789 0.77844 0.81774 0.82395 0.84371 0.86428 0.86886 0.88907 0.90850 0.91444 0.92008 0.94041 0.94383 0.95525 0.96277 0.97907 0.99287 1.00547 1.01188 1.02196 1.02971 1.03351 1.06715 1.08952 1.09358 1.09730 1.10944 1.12344 1.13435 1.14837 1.15272 1.15937 1.16908 1.18502 1.19592 1.21300 1.23846 1.25205 1.26814 1.27004 1.30429 1.31865 1.32209 1.34953 1.36360 1.39461 1.41002 1.49488 1.50233 1.52354 1.55619 1.57721 22.32533 22.37487 22.52626 22.55600 22.55617 22.56876 22.59894 22.61571 22.62224 22.65102 22.65367 22.67605 22.70064 22.70667 22.71263 22.72260 22.74419 22.77666 22.78674 22.81533 31.55038 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 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 -0.359322 0.374044 0.176855 -0.555272 -0.686854 0.359736 -0.650659 0.324119 -0.747652 -0.753180 -0.408440 0.497488 -0.435892 -0.670981 -0.281627 -0.254316 -0.401495 -0.403790 -0.245737 -0.244755 -0.242255 0.238959 0.191580 0.202186 0.264520 0.203429 0.220122 0.212547 0.210161 0.224441 0.210983 0.276242 0.192779 0.257084 0.228938 0.231672 0.233118 0.204441 0.221931 0.222086 0.223377 0.230191 0.233458 0.224023 0.223810 0.227907 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C C C C C C C C C C C C C C -0.102238 0.374044 0.176855 -0.124733 -0.220149 0.359736 -0.227107 0.324119 -0.100504 -0.073175 -0.179501 0.497488 -0.204221 -0.011491 -0.059541 -0.030939 -0.171304 -0.170332 -0.021714 -0.020945 -0.014348 0.00000 -4.01126717e-01 3.01599396e-01 -2.93330221e-01 2.45214537e+02 6.23355032e+00 2.09345876e+02 -1.00453473e+01 1.86398070e+01 1.92962414e+02 -5.4787 -0.0007 -0.0006 -0.0003 5.8709 18.3522 28.1522 43.1415 65.0813 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4791 43.1219 65.0636 70.7953 99.3776 120.1737 139.6411 174.2866 190.5049 202.5373 215.5575 234.8474 242.8808 262.1768 278.7801 294.3592 308.4661 335.6108 353.9725 365.0394 382.0358 397.8644 406.5834 428.5559 454.0074 480.7815 506.7951 527.1033 543.6552 557.5235 573.9213 601.0652 618.1146 635.6346 698.6462 708.4969 730.3804 757.9851 765.7341 783.6488 807.6766 823.9875 853.9954 863.3761 866.7353 887.3011 901.7519 914.2644 923.3276 926.1287 945.8774 957.5392 974.8774 981.6295 989.9616 991.3515 1001.4669 1018.6701 1027.5172 1039.0193 1051.2047 1064.5876 1081.9528 1094.3056 1111.2501 1123.5153 1132.8153 1151.9219 1162.9619 1171.4117 1173.9837 1181.9508 1188.3137 1204.7531 1216.5078 1224.5040 1242.0900 1273.2400 1282.9792 1293.0978 1309.5474 1330.7871 1335.6207 1349.3429 1364.0235 1378.1083 1381.1311 1389.5337 1431.6818 1437.3760 1438.5881 1445.7022 1453.0383 1460.9819 1466.1257 1469.6726 1475.0819 1477.1915 1479.8254 1481.8693 1484.6745 1495.6150 1506.4953 1588.1416 1589.4894 1611.0545 1611.7318 2893.9503 2952.8433 2967.9923 2969.3652 2970.9817 2974.6873 3010.8256 3015.8776 3028.7640 3031.8900 3057.2758 3064.2231 3069.6175 3077.2589 3103.4990 3105.7933 3113.5161 3117.1624 3118.4926 3131.8528 3134.7085 3142.4618 3156.0566 3161.3690 3468.1057 4.0070 4.2840 3.7593 3.6689 3.4173 2.7998 2.3565 3.3327 2.6814 3.2793 1.3884 1.3913 1.7996 2.2047 1.2741 2.6858 2.6560 3.1275 2.0033 2.7509 2.3184 2.7655 2.8466 3.5847 2.8861 2.1107 2.6082 2.9642 3.3378 3.2010 2.7108 3.7659 6.2485 4.4611 4.2630 1.7074 2.1837 2.1142 1.5843 2.7073 3.2540 3.9608 1.2828 2.3232 1.5464 1.9454 1.7906 1.6425 1.5033 1.9286 1.4522 1.9656 1.3817 1.3258 6.1887 1.3333 1.7284 1.7504 2.1793 2.5535 2.2581 1.7862 2.1257 1.6768 1.4593 2.4221 1.7937 1.4118 1.6279 1.0726 1.0936 1.9534 1.1276 2.0972 2.5672 2.2706 1.8548 1.4461 1.9163 1.9809 1.6150 1.2835 1.3914 1.7203 1.1895 5.5258 6.8613 1.2412 1.1511 2.2376 2.1182 1.1722 1.0889 1.1033 1.0804 1.1321 1.1150 1.1183 1.1258 2.0843 1.5870 1.2511 1.0571 5.9036 7.0105 6.1025 6.2770 1.0546 1.0627 1.0375 1.0479 1.0573 1.0495 1.0960 1.0759 1.0992 1.1008 1.0983 1.0987 1.0996 1.0994 1.0983 1.0872 1.0867 1.0863 1.0866 1.0910 1.0929 1.0959 1.1005 1.1014 1.0749 0.0018 0.0047 0.0094 0.0108 0.0199 0.0238 0.0271 0.0596 0.0573 0.0793 0.0380 0.0452 0.0625 0.0893 0.0583 0.1371 0.1489 0.2075 0.1479 0.2160 0.1994 0.2579 0.2772 0.3879 0.3505 0.2875 0.3947 0.4852 0.5812 0.5862 0.5261 0.8016 1.4066 1.0620 1.2260 0.5050 0.6863 0.7157 0.5473 0.9795 1.2507 1.5844 0.5512 1.0203 0.6845 0.9024 0.8579 0.8089 0.7551 0.9746 0.7655 1.0619 0.7737 0.7527 3.5734 0.7720 1.0213 1.0702 1.3556 1.6242 1.4702 1.1927 1.4661 1.1831 1.0617 1.8014 1.3562 1.1037 1.2972 0.8672 0.8881 1.6078 0.9382 1.7935 2.2384 2.0059 1.6860 1.3813 1.8585 1.9516 1.6318 1.3392 1.4624 1.8455 1.3039 6.1832 7.7113 1.4120 1.3901 2.7237 2.5828 1.4435 1.3545 1.3875 1.3683 1.4407 1.4294 1.4377 1.4525 2.6967 2.0611 1.6488 1.4135 8.7730 10.4355 9.3321 9.6070 5.2040 5.4596 5.3850 5.4437 5.4983 5.4714 5.8535 5.7655 5.9409 5.9619 6.0483 6.0781 6.1046 6.1341 6.2327 6.1786 6.2067 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