Gaussian 09 GINC-KIMIK2023 CBGUSER 000260983 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 338.25759999999974 0 1 AuxInfo=1/0/N:23,25,24,26,27,14,18,15,19,16,20,17,21,22,10,12,11,13,7,8,9,4,2,5,3,6,1/E:(1,3)(2,4)(6,8)(7,9)(10,12)(11,13)(15,17)(16,18)(20,21)(23,25)(24,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.2,26.2,27.1/rA:50O1NNNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s2s5s7;s3s6s7;s2;s3;s5s10;s6s11;s10;s11;s14;s15;s12;s13;s16s18;s17s19;s1s4;s16;s17;s20;s21;s22;s7;s2;s3;s4;s14;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8176.inp" -scrdir="/scratch/" chk=000260983.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 000260983 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 16 14 14 14 14 14 12 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 22 8 10 29 9 11 30 7 22 31 8 12 9 13 8 9 28 12 14 13 15 18 19 16 32 17 33 20 23 21 24 20 34 21 35 25 26 27 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.225 1.4149 1.4031 1.0181 1.4123 1.4009 1.0165 1.4898 1.3975 1.0164 1.3507 1.4064 1.3553 1.4024 1.5107 1.504 1.1414 1.4379 1.4069 1.4387 1.4087 1.4097 1.4117 1.3863 1.086 1.3849 1.0856 1.4406 1.4955 1.4424 1.4957 1.385 1.0881 1.3833 1.0888 1.4961 1.4963 1.4979 1.0995 1.0979 1.0997 1.0977 1.0997 1.0995 1.098 1.0991 1.0993 1.0989 1.0992 1.0982 1.1038 1.0987 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 A89 A90 A91 A92 8 8 10 9 9 11 7 7 22 8 9 4 4 4 8 8 9 2 2 5 3 3 6 2 2 12 3 3 13 5 5 10 6 6 11 10 10 16 11 11 17 14 14 20 15 15 21 12 12 20 13 13 21 16 16 18 17 17 19 1 1 4 16 16 16 36 36 37 17 17 17 39 39 40 20 20 20 42 42 43 21 21 21 45 45 46 22 22 22 48 48 49 2 2 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 29 29 11 30 30 22 31 31 12 13 8 9 28 9 28 28 5 7 7 6 7 7 12 14 14 13 15 15 10 18 18 11 19 19 16 32 32 17 33 33 20 23 23 21 24 24 20 34 34 21 35 35 18 25 25 19 26 26 4 27 27 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 106.4541 125.6502 127.4956 106.3932 126.1808 127.0206 120.4032 116.8767 122.4524 105.924 105.746 109.1014 108.7131 108.1801 115.3102 107.8962 107.4226 112.1064 119.8068 128.0865 112.1762 125.5609 122.23 106.0285 132.4506 121.518 106.1038 132.3965 121.4962 109.4807 130.7372 119.7821 109.5643 130.7252 119.7105 117.7953 120.3593 121.8454 117.8021 120.3059 121.8917 121.1537 119.2588 119.5875 121.1926 119.2939 119.5135 118.6287 119.2895 122.0818 118.6895 119.0469 122.2635 121.1219 119.5247 119.3534 121.109 119.4892 119.4018 120.1435 124.2832 115.5638 111.2822 112.7281 111.2264 106.9859 107.3725 106.954 112.7382 111.1855 111.269 106.9722 107.0288 107.3581 112.5483 111.33 111.2805 106.9584 106.9195 107.521 111.3584 111.2769 112.4865 107.5749 106.963 106.9012 109.9514 112.621 112.283 106.9935 106.8326 107.8566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 29 29 8 8 29 29 11 11 30 30 9 9 30 30 22 22 22 31 31 31 7 7 31 31 12 12 8 8 13 13 9 9 4 4 9 9 28 28 4 4 8 8 28 28 2 2 14 14 2 2 12 12 3 3 15 15 3 3 13 13 5 5 10 10 6 6 11 11 10 10 32 32 11 11 33 33 14 14 23 23 14 14 14 20 20 20 15 15 24 24 15 15 15 21 21 21 12 12 34 34 13 13 35 35 16 16 16 18 18 18 17 17 17 19 19 19 1 1 1 4 4 4 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 7 7 22 22 22 22 8 8 12 12 9 9 13 13 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 23 23 23 23 23 23 21 21 21 21 24 24 24 24 24 24 20 20 20 20 21 21 21 21 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 5 7 5 7 12 14 12 14 6 7 6 7 13 15 13 15 8 9 28 8 9 28 1 27 1 27 2 7 10 18 3 7 11 19 2 5 2 5 2 5 3 6 3 6 3 6 5 18 5 18 16 32 16 32 6 19 6 19 17 33 17 33 20 34 20 34 21 35 21 35 20 23 20 23 21 24 21 24 18 25 18 25 36 37 38 36 37 38 19 26 19 26 39 40 41 39 40 41 16 25 16 25 17 26 17 26 42 43 44 42 43 44 45 46 47 45 46 47 48 49 50 48 49 50 0.6068 -179.558 173.7795 -6.3853 -0.7828 179.84 -173.7895 6.8333 -1.3214 -179.2646 -174.406 7.6507 1.1958 -179.497 174.2044 -6.4884 -78.5593 154.9289 38.5708 107.2394 -19.2724 -135.6305 6.5049 -174.5711 -179.6258 -0.7018 -0.1503 -179.9686 -0.36 179.611 0.848 178.8701 -0.0546 179.9577 74.9615 -105.2325 -162.3989 17.407 -42.3483 137.4577 99.2513 -78.4971 -23.5951 158.6566 -143.905 38.3467 0.7256 -179.2491 -179.8135 0.2118 179.181 -0.7318 -0.1168 179.9704 -0.7359 179.2534 179.8641 -0.1466 -179.133 1.032 0.0864 -179.7486 179.8613 -0.2184 -0.1702 179.7501 -179.9064 -0.0599 0.1069 179.9534 -0.0119 -179.9738 179.8995 -0.0624 0.0081 -179.9087 179.8403 -0.0765 0.0487 -179.8972 -179.9895 0.0646 -120.3958 -0.192 119.9312 59.6417 179.8455 -60.0313 -0.0449 -179.9529 179.8717 -0.0363 -0.2472 119.8773 -120.504 179.8346 -60.0409 59.5778 0.045 179.991 -179.873 0.073 -0.0147 179.8934 -179.856 0.0521 -179.9455 -59.8678 60.0617 0.1076 120.1853 -119.8852 -59.8003 60.2143 -179.8613 120.2901 -119.6953 0.2291 -0.3768 118.8389 -119.1722 -179.2506 -60.0349 61.954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 300 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 50 50 50 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= 21736 NPrTT= 111321 LenC2= 16919 LenP2D= 51208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.31D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00241 0.00370 0.00561 0.00816 0.00818 0.00826 0.00995 0.01194 0.01377 0.01458 0.01460 0.01502 0.01510 0.01569 0.01663 0.01701 0.01715 0.01759 0.01781 0.01870 0.01877 0.01922 0.02120 0.02124 0.02136 0.02139 0.02146 0.02206 0.02817 0.03661 0.03960 0.04022 0.04829 0.05906 0.06027 0.06350 0.07008 0.07125 0.07147 0.07151 0.07162 0.07166 0.07175 0.07179 0.07183 0.07493 0.08009 0.12093 0.13740 0.14968 0.15566 0.15897 0.15951 0.15985 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16002 0.16006 0.16029 0.16039 0.16058 0.16123 0.16613 0.19508 0.22244 0.22872 0.23102 0.23196 0.23861 0.24015 0.24098 0.24321 0.24682 0.24939 0.24944 0.24992 0.24996 0.25017 0.25096 0.25616 0.25911 0.27861 0.29820 0.30516 0.31540 0.32760 0.32799 0.32828 0.32888 0.33076 0.33239 0.33466 0.33648 0.33715 0.33724 0.33737 0.33749 0.33762 0.33775 0.33791 0.33848 0.33875 0.33890 0.33919 0.33933 0.34913 0.34995 0.35066 0.35175 0.35293 0.35327 0.37273 0.38580 0.38936 0.39165 0.40298 0.40625 0.41549 0.41584 0.42106 0.42397 0.43052 0.43681 0.43889 0.44405 0.44652 0.45993 0.46802 0.46952 0.47625 0.47696 0.48600 0.51953 0.53306 0.66946 0.83669 1.12914 RFO step: Lambda=-5.30719797D-08. 1 2 0.00079169 0.00000073 0.00000073 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 A88 A89 A90 A91 A92 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 2.42489 2.61871 2.64466 1.97428 2.61495 2.64814 1.97692 2.81512 2.58871 1.95287 2.56083 2.66780 2.54884 2.67393 2.87654 2.86832 2.10586 2.70945 2.66348 2.71447 2.66263 2.66908 2.66865 2.66853 2.06927 2.66924 2.06956 2.72977 2.87086 2.72874 2.87054 2.66633 2.06905 2.66714 2.06900 2.87140 2.87196 2.87577 2.09229 2.08455 2.09228 2.08499 2.09228 2.09262 2.08463 2.09234 2.09228 2.09246 2.09280 2.08466 2.08512 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-3.13118 2.11203 -2.08680 0.01176 1.01624 -3.14055 -1.02073 -2.11226 0.01413 2.13396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.005111 0.000792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.999308e-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 R49 R50 R51 R52 R53 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 22 8 10 29 9 11 30 7 22 31 8 12 9 13 8 9 28 12 14 13 15 18 19 16 32 17 33 20 23 21 24 20 34 21 35 25 26 27 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.2832 1.3858 1.3995 1.0447 1.3838 1.4013 1.0461 1.4897 1.3699 1.0334 1.3551 1.4117 1.3488 1.415 1.5222 1.5179 1.1144 1.4338 1.4095 1.4364 1.409 1.4124 1.4122 1.4121 1.095 1.4125 1.0952 1.4445 1.5192 1.444 1.519 1.411 1.0949 1.4114 1.0949 1.5195 1.5198 1.5218 1.1072 1.1031 1.1072 1.1033 1.1072 1.1074 1.1031 1.1072 1.1072 1.1073 1.1075 1.1032 1.1034 1.1023 1.1036 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 A89 A90 A91 A92 8 8 10 9 9 11 7 7 22 8 9 4 4 4 8 8 9 2 2 5 3 3 6 2 2 12 3 3 13 5 5 10 6 6 11 10 10 16 11 11 17 14 14 20 15 15 21 12 12 20 13 13 21 16 16 18 17 17 19 1 1 4 16 16 16 36 36 37 17 17 17 39 39 40 20 20 20 42 42 43 21 21 21 45 45 46 22 22 22 48 48 49 2 2 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 29 29 11 30 30 22 31 31 12 13 8 9 28 9 28 28 5 7 7 6 7 7 12 14 14 13 15 15 10 18 18 11 19 19 16 32 32 17 33 33 20 23 23 21 24 24 20 34 34 21 35 35 18 25 25 19 26 26 4 27 27 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 107.4695 120.0342 132.4924 106.8264 118.2625 133.3218 126.2672 111.0083 120.4963 105.0987 104.3558 116.7359 104.7484 107.244 112.563 106.3381 108.9518 112.4511 122.0605 125.065 113.6484 124.0331 122.3168 105.3866 132.9299 121.6835 105.3723 132.9251 121.7023 109.5836 130.5677 119.8486 109.7953 130.4906 119.7139 118.2683 121.4668 120.2648 118.3026 121.4821 120.2152 120.5821 119.4905 119.9274 120.5609 119.5345 119.9046 119.2086 120.2459 120.5455 119.2909 120.0999 120.6092 120.4083 119.8856 119.7061 120.4283 119.8856 119.686 123.3154 120.7059 115.9738 111.634 111.232 111.6424 107.7497 106.6104 107.7369 111.2697 111.6865 111.6205 107.7287 107.6892 106.6057 111.0893 111.7308 111.7382 107.6848 107.6902 106.6702 111.7739 111.7362 111.0676 106.6447 107.7222 107.6579 109.1378 113.3186 108.8105 109.1194 107.2275 109.0479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 29 29 8 8 29 29 11 11 30 30 9 9 30 30 22 22 22 31 31 31 7 7 31 31 12 12 8 8 13 13 9 9 4 4 9 9 28 28 4 4 8 8 28 28 2 2 14 14 2 2 12 12 3 3 15 15 3 3 13 13 5 5 10 10 6 6 11 11 10 10 32 32 11 11 33 33 14 14 23 23 14 14 14 20 20 20 15 15 24 24 15 15 15 21 21 21 12 12 34 34 13 13 35 35 16 16 16 18 18 18 17 17 17 19 19 19 1 1 1 4 4 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 7 7 22 22 22 22 8 8 12 12 9 9 13 13 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 23 23 23 23 23 23 21 21 21 21 24 24 24 24 24 24 20 20 20 20 21 21 21 21 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 5 7 5 7 12 14 12 14 6 7 6 7 13 15 13 15 8 9 28 8 9 28 1 27 1 27 2 7 10 18 3 7 11 19 2 5 2 5 2 5 3 6 3 6 3 6 5 18 5 18 16 32 16 32 6 19 6 19 17 33 17 33 20 34 20 34 21 35 21 35 20 23 20 23 21 24 21 24 18 25 18 25 36 37 38 36 37 38 19 26 19 26 39 40 41 39 40 41 16 25 16 25 17 26 17 26 42 43 44 42 43 44 45 46 47 45 46 47 48 49 50 48 49 1.0959 173.9796 -178.2792 -5.3955 -0.7474 179.2383 178.5189 -1.4954 -0.0891 -179.6212 167.4331 -12.099 -0.1826 179.6475 -165.0186 14.8115 -61.8943 172.8748 57.1941 135.1651 9.9341 -105.7465 11.6615 -169.1352 173.1298 -7.667 -0.9408 -173.5711 0.4345 -179.608 0.3214 179.8626 -0.4293 179.7522 49.1012 -138.9399 170.2979 -17.7432 -70.4737 101.4852 151.9671 -27.5257 24.1499 -155.3429 -93.5446 86.9626 0.1996 -179.7631 -179.7881 0.2492 179.7167 -0.1378 -0.2995 179.846 0.3844 -179.7746 -179.4694 0.3717 -180.0 0.142 -0.1926 179.9494 179.9826 0.0335 -0.0636 179.9873 179.555 -0.5094 -0.2484 179.6872 0.1724 -179.8112 -179.9713 0.0451 -0.0983 179.9125 179.7616 -0.2276 0.0041 179.9686 179.9876 -0.0479 -120.3638 0.0297 120.4126 59.6525 -179.954 -59.5711 0.2152 -179.7022 -179.7957 0.2869 0.8551 121.2837 -119.478 -179.1341 -58.7055 60.5328 -0.0588 179.9766 179.8901 -0.0744 -0.0363 179.8812 -179.9715 -0.054 179.8987 -59.8225 59.6081 -0.1365 120.1422 -120.4271 -58.9604 60.4657 -179.301 121.1216 -119.4523 0.781 58.1646 -180.0243 -58.5397 -121.061 0.7501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25759999999974 AuxInfo=1/0/N:23,25,24,26,27,14,18,15,19,16,20,17,21,22,10,12,11,13,7,8,9,4,2,5,3,6,1/E:(1,3)(2,4)(6,8)(7,9)(10,12)(11,13)(15,17)(16,18)(20,21)(23,25)(24,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.2,26.2,27.1/rA:50O1NNNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s2s5s7;s3s6s7;s2;s3;s5s10;s6s11;s10;s11;s14;s15;s12;s13;s16s18;s17s19;s1s4;s16;s17;s20;s21;s22;s7;s2;s3;s4;s14;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.788884 0.000000 5.325156 4.431528 0.000000 2.274427 3.144873 3.419189 0.000000 4.443987 2.294479 2.842360 3.451851 0.000000 4.781685 4.950239 2.297085 3.158452 4.358040 0.000000 2.778944 2.531593 2.593707 1.489770 2.573726 2.504587 0.000000 3.157013 1.414855 3.022811 2.444302 1.350718 3.787900 1.510701 0.000000 4.186645 3.834060 1.412348 2.432907 3.023522 1.355304 1.503973 2.546929 0.000000 4.074467 1.403083 5.031109 4.318279 2.322540 6.007975 3.691444 2.257219 4.779332 0.000000 6.413323 5.758717 1.400877 4.445010 4.202011 2.321179 3.713011 4.367560 2.252548 6.391792 0.000000 4.893668 2.269412 4.227824 4.444144 1.406390 5.690774 3.685064 2.201079 4.375868 1.437875 5.559331 0.000000 6.116715 5.998338 2.269449 4.295809 4.930903 1.402403 3.649052 4.705532 2.198901 6.883004 1.438702 6.308263 0.000000 4.923170 2.571556 6.420407 5.560772 3.655017 7.379478 5.036398 3.649342 6.175180 1.406937 7.774058 2.482352 8.274367 0.000000 7.784807 6.959028 2.570579 5.761730 5.148287 3.654509 5.072877 5.562665 3.646302 7.425958 1.408659 6.416375 2.484309 8.768076 0.000000 6.236038 3.757265 7.021228 6.628572 4.190838 8.288250 6.057304 4.576599 7.024169 2.391711 8.345452 2.805057 9.030052 1.386287 9.176128 0.000000 8.711945 8.129103 3.755060 6.702055 6.452170 4.188286 6.067320 6.743630 4.572917 8.690912 2.392111 7.741379 2.806254 10.045354 1.384923 10.498625 0.000000 6.249338 3.604594 5.147249 5.769963 2.559830 6.874565 5.040098 3.588326 5.559901 2.463385 6.382289 1.409681 7.317474 2.873673 7.009361 2.460958 8.364195 0.000000 7.309706 7.368986 3.605576 5.544512 6.321066 2.557884 4.992942 6.102844 3.588835 8.272808 2.464915 7.689896 1.411660 9.656653 2.874399 10.406773 2.460883 8.656789 0.000000 6.805571 4.161213 6.473996 6.717580 3.761792 8.067429 6.058730 4.552306 6.761430 2.787677 7.730872 2.403426 8.605706 2.462435 8.383764 1.440631 9.731449 1.385027 9.955696 0.000000 8.502937 8.308558 4.160654 6.609523 6.955790 3.758448 6.034129 6.974313 4.550334 9.066741 2.789021 8.303407 2.404429 10.446398 2.463280 11.059722 1.442406 9.105713 1.383324 10.448475 0.000000 1.224998 3.270784 4.784557 1.397510 4.340762 4.284646 2.505942 3.170430 3.711101 4.508513 5.811806 5.027397 5.537582 5.522417 7.147462 6.728319 8.052091 6.368103 6.713988 7.093058 7.862636 0.000000 7.323226 5.049555 8.515032 7.968146 5.685288 9.729559 7.458421 6.006780 8.485036 3.767027 9.835565 4.300293 10.504043 2.486985 10.653237 1.495549 11.974624 3.816000 11.876740 2.537656 12.539027 7.916625 0.000000 10.151487 9.428735 5.048006 8.102203 7.592876 5.682982 7.480150 8.039952 6.003416 9.869891 3.768139 8.806007 4.301617 11.187493 2.486410 11.513337 1.495711 9.256740 3.815128 10.619026 2.538366 9.469999 12.967268 0.000000 8.287618 5.655377 7.587590 8.118957 5.042358 9.347293 7.461847 5.970308 8.042414 4.283537 8.760951 3.776814 9.757271 3.817446 9.238049 2.537366 10.582623 2.487634 11.067244 1.496147 11.429514 8.538178 2.916361 11.318110 0.000000 9.787393 9.740625 5.655064 7.947648 8.444772 5.039704 7.426415 8.429157 5.969345 10.531987 4.284983 9.787213 3.778432 11.907662 3.817595 12.531147 2.538543 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AuxInfo=1/0/N:23,25,24,26,27,14,18,15,19,16,20,17,21,22,10,12,11,13,7,8,9,4,2,5,3,6,1/E:(1,3)(2,4)(6,8)(7,9)(10,12)(11,13)(15,17)(16,18)(20,21)(23,25)(24,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.2,26.2,27.1/rA:50O1NNNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s2s5s7;s3s6s7;s2;s3;s5s10;s6s11;s10;s11;s14;s15;s12;s13;s16s18;s17s19;s1s4;s16;s17;s20;s21;s22;s7;s2;s3;s4;s14;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.663508 0.000000 5.506385 4.321014 0.000000 2.335416 3.110674 3.666608 0.000000 4.530590 2.278383 2.656351 3.748606 0.000000 4.967922 4.966505 2.287221 2.704985 4.240698 0.000000 2.967691 2.544962 2.563145 1.489699 2.554139 2.512376 0.000000 3.198068 1.385763 2.936449 2.564488 1.355131 3.762562 1.522199 0.000000 4.395197 3.828284 1.383772 2.382086 2.923334 1.348788 1.517851 2.528638 0.000000 3.960579 1.399492 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1.519194 11.795025 3.863334 11.825201 2.565997 12.440306 8.044555 0.000000 10.412115 9.356563 5.100944 8.242126 7.397469 5.747178 7.520737 7.989084 6.036876 9.708352 3.817083 8.564854 4.352577 11.003372 2.533372 11.264155 1.519027 8.909988 3.863126 10.293972 2.565088 9.610552 12.731746 0.000000 8.289939 5.699918 7.423404 8.478746 5.095797 9.294984 7.505681 6.017303 8.001853 4.333981 8.528377 3.828382 9.599445 3.865703 8.897107 2.565705 10.259107 2.534657 10.878452 1.519479 11.177428 8.846239 2.959576 10.920445 0.000000 10.046094 9.753029 5.702302 7.733245 8.285683 5.098391 7.481906 8.412845 6.004741 10.472467 4.334441 9.629039 3.829254 11.854307 3.865759 12.428395 2.565495 10.338459 2.535022 11.729966 1.519775 9.003229 13.935274 2.958577 12.634687 0.000000 2.440645 4.654440 6.081567 2.453258 5.977516 4.671630 3.879975 4.698784 4.759316 5.971968 6.790946 6.654661 6.029732 6.850945 8.169721 8.184670 8.810844 8.029656 6.889191 8.706839 8.244273 1.521794 9.274466 10.313700 10.202707 9.306329 0.000000 3.004486 2.880044 3.101652 2.108380 3.111312 3.007848 1.114373 2.124446 2.155081 4.041539 4.207586 4.122204 4.136642 5.315187 5.530562 6.388405 6.548292 5.450869 5.436576 6.446483 6.508959 2.828054 7.765812 7.963534 7.864310 7.897189 4.165768 0.000000 1.728608 1.044745 4.954108 2.883088 3.246157 5.169420 2.745790 2.112131 4.202127 2.241731 6.250288 3.288160 6.337821 3.076426 7.509293 4.432375 8.657504 4.596106 7.674820 5.050714 8.730835 2.553232 5.578888 10.018867 6.568429 10.149781 3.937739 2.926724 0.000000 5.536974 3.869709 1.046138 4.024081 1.851079 3.233428 2.758639 2.558519 2.092882 4.169624 2.251616 3.153219 3.283833 5.508857 3.098983 5.977312 4.450098 3.936501 4.593864 5.318119 5.057979 5.211288 7.493964 5.602332 6.396264 6.575751 6.462466 3.293387 4.667710 0.000000 3.254873 4.065920 3.637249 1.033415 4.341622 2.099383 2.095463 3.334045 2.311440 5.322896 4.196959 5.436894 3.447367 6.570327 5.570683 7.701565 6.217556 6.772274 4.437552 7.789785 5.742626 2.093176 9.057231 7.722391 9.211008 6.929661 2.609153 2.723799 3.905510 4.220554 0.000000 4.523615 2.935655 7.031411 5.847005 4.514607 7.887459 5.477384 4.215723 6.731792 2.190181 8.395625 3.480718 8.843467 1.095009 9.415985 2.179860 10.716120 3.972153 10.224652 3.475288 11.082696 5.499472 2.737898 11.889620 4.744148 12.561015 6.684366 5.665921 3.067631 6.355440 6.823771 0.000000 8.429480 6.958949 2.936749 6.524645 4.843344 4.522374 5.499398 5.635219 4.209788 7.147434 2.190061 5.930983 3.483268 8.401658 1.095164 8.602770 2.179800 6.228749 3.972148 7.619599 3.474693 7.861452 10.067642 2.738284 8.287879 4.743873 8.861313 5.949023 7.738228 3.100928 6.305397 9.332142 0.000000 7.057229 4.432581 4.803230 6.587824 2.884823 6.841837 5.437074 4.130731 5.584635 3.458724 5.826650 2.179824 6.976099 3.972047 6.155895 3.474630 7.527624 1.094895 8.218130 2.181713 8.459172 7.299400 4.745969 8.236555 2.746368 9.918922 8.687082 5.882098 5.467835 3.765276 7.155841 5.067047 5.570223 0.000000 7.615771 7.821504 4.434213 5.335520 6.866104 2.882949 5.394489 6.593720 4.117297 8.789106 3.458820 8.253718 2.178033 10.178798 3.971861 10.997631 3.475028 9.255589 1.094866 10.580956 2.182753 6.498138 12.489015 4.746104 11.728903 2.747662 6.666009 5.785765 8.010253 5.459854 4.438556 10.718469 5.067011 9.118286 0.000000 7.864232 5.769696 8.866519 8.716403 6.254163 10.267609 8.139816 6.647560 9.030850 4.472859 10.107818 4.865119 10.895944 3.275181 10.769221 2.184967 12.111898 4.221122 12.230336 2.887360 12.790298 8.648044 1.107192 12.987958 2.918895 14.260648 9.813730 8.504649 6.284210 7.955305 9.572182 3.513025 10.376233 4.987570 12.910252 0.000000 6.875528 5.134062 8.836179 8.133623 6.187951 9.996084 7.653274 6.260409 8.774136 4.026592 10.173999 4.867766 10.812472 2.621547 11.015512 2.176820 12.367328 4.653799 12.192980 3.487867 12.910839 7.843285 1.103094 13.388543 4.053456 14.403377 8.988930 7.852450 5.412102 8.007721 9.081408 2.359749 10.743822 5.625265 12.781331 1.785318 0.000000 7.893119 5.766911 8.870230 8.867706 6.253764 10.364389 8.111532 6.649365 9.060131 4.471548 10.172833 4.864587 11.010231 3.275550 10.841296 2.185067 12.234841 4.220769 12.389704 2.886940 12.952414 8.800472 1.107187 13.114094 2.918557 14.458719 10.091344 8.253821 6.275159 7.932727 9.787550 3.513918 10.407695 4.987698 13.095382 1.775554 1.785168 0.000000 10.598260 9.281721 5.136893 8.535510 7.186259 6.195729 7.667535 7.943406 6.253198 9.481397 4.027885 8.243987 4.871086 10.717407 2.623308 10.849697 2.177323 8.428457 4.654400 9.783976 3.487543 9.901806 12.283128 1.103330 10.287458 4.052723 10.731833 8.103153 10.029634 5.442849 8.131704 11.659945 2.361155 7.660533 5.626047 12.513574 13.006670 12.602483 0.000000 11.029883 10.089215 5.776588 8.859290 8.172052 6.263376 8.132949 8.708291 6.643668 10.495568 4.477219 9.373537 4.868681 11.810881 3.281721 12.101074 2.185471 9.748643 4.218114 11.141296 2.880926 10.218669 13.577853 1.107186 11.775704 2.903820 10.893605 8.460216 10.714135 6.336496 8.310960 12.682696 3.521744 9.079219 4.982971 13.885091 14.223693 13.919678 1.785266 0.000000 10.931115 9.918447 5.764419 8.710604 7.993144 6.255470 8.118713 8.572192 6.632785 10.263115 4.468194 9.131879 4.865064 11.539263 3.270652 11.786853 2.184786 9.454751 4.223755 10.815388 2.892266 10.066850 13.237087 1.107369 11.412386 2.931945 10.669160 8.663750 10.570863 6.266257 8.127009 12.419127 3.506053 8.777856 4.993099 13.418357 13.895955 13.674559 1.784964 1.775642 0.000000 8.782348 6.132246 7.171116 8.695596 5.110215 9.188648 7.630424 6.208355 7.922241 4.849313 8.158475 4.032182 9.331623 4.655395 8.363977 3.486487 9.699259 2.622974 10.549274 2.175317 10.716273 9.219382 4.053219 10.237348 1.103140 12.140270 10.590608 8.018178 7.080857 6.132641 9.343972 5.623654 7.658651 2.368533 11.460254 3.982618 5.140154 3.981256 9.534291 11.086389 10.720997 0.000000 8.729424 6.221507 8.113803 8.974040 5.769203 9.899609 8.130713 6.625397 8.645468 4.850685 9.189165 4.484821 10.218255 4.224831 9.555922 2.889571 10.882994 3.276491 11.473653 2.186446 11.777344 9.277958 2.922951 11.530321 1.107216 13.211036 10.553784 8.580062 7.037108 7.111391 9.693518 4.986967 8.967606 3.519626 12.300823 2.468562 3.986052 3.041486 10.909466 12.437087 11.938495 1.784638 0.000000 8.755678 6.219542 8.120738 9.122442 5.770930 10.002397 8.104084 6.628734 8.678417 4.849879 9.263837 4.485895 10.342966 4.224220 9.640686 2.888229 11.023347 3.278197 11.646492 2.186513 11.956667 9.420946 2.919448 11.676185 1.107185 13.428156 10.813087 8.332989 7.029234 7.089040 9.907921 4.986003 9.007800 3.522994 12.497924 3.037435 3.982488 2.464785 11.015420 12.479657 12.229744 1.784673 1.776264 0.000000 10.656983 10.247429 6.226534 8.327078 8.703107 5.777892 8.101545 8.918125 6.619770 10.887288 4.853266 9.991459 4.491040 12.238349 4.223242 12.741485 2.884393 10.612455 3.283048 11.987870 2.187292 9.602626 14.228918 2.908541 12.817573 1.107280 9.882568 8.623412 10.690154 7.021555 7.521972 12.975560 4.983579 10.138374 3.530626 14.473582 14.735265 14.777406 3.976028 3.006405 2.468154 12.279343 13.327855 13.660863 0.000000 10.732410 10.387598 6.220077 8.459607 8.845727 5.768898 8.092748 9.025407 6.610640 11.081800 4.849105 10.189919 4.482626 12.469116 4.227045 13.007983 2.894006 10.853458 3.273100 12.259952 2.186960 9.737401 14.521067 2.932609 13.120654 1.107460 10.101440 8.395060 10.805858 7.065739 7.699426 13.201347 4.989761 10.380877 3.514985 14.882752 15.018232 14.979107 3.991279 2.464170 3.071168 12.580066 13.754985 13.862835 1.776240 0.000000 9.959566 9.958544 6.134214 7.656345 8.702167 5.110609 7.597025 8.663906 6.195090 10.794338 4.849356 10.072107 4.031838 12.183883 4.654998 12.861125 3.485982 10.891855 2.622743 12.266122 2.175314 8.847387 14.365362 4.052112 13.256923 1.103152 8.981729 7.989790 10.249055 7.082051 6.769971 12.816184 5.623085 10.563398 2.369396 14.713946 14.761274 14.933419 5.139388 3.970751 3.991244 12.832060 13.818429 14.055275 1.785123 1.784537 0.000000 2.745172 4.860217 6.753676 3.177374 6.356074 5.504354 4.569317 5.116135 5.505257 6.057496 7.505366 6.858307 6.816944 6.771400 8.856352 8.094366 9.525460 8.175039 7.681016 8.721542 8.999947 2.152748 9.071496 11.003762 10.193425 10.058980 1.103396 4.968120 4.106384 7.035246 3.407661 6.502432 9.501768 8.895484 7.477603 9.533042 8.714703 9.957526 11.391613 11.650769 11.295467 10.651301 10.435428 10.824981 10.553079 10.909316 9.745042 0.000000 3.362359 5.262200 5.900177 2.567518 6.226949 4.201222 4.040564 5.044078 4.576457 6.572173 6.397798 7.065508 5.472037 7.563862 7.733162 8.839852 8.224694 8.426038 6.164746 9.223851 7.531329 2.204324 10.006185 9.717719 10.693171 8.490293 1.102326 4.438680 4.698522 6.424469 2.269235 7.509584 8.516201 8.975225 5.833453 10.495400 9.802179 10.834792 10.223593 10.277033 10.006568 10.988087 11.045574 11.369603 9.043247 9.320705 8.094852 1.797045 0.000000 2.742441 5.256560 6.772571 3.181013 6.703150 5.280497 4.482298 5.377113 5.413937 6.601563 7.479277 7.363371 6.662291 7.421408 8.873687 8.798265 9.487719 8.757141 7.475469 9.395415 8.863174 2.148680 9.835153 11.004043 10.908715 9.880865 1.103598 4.510701 4.431127 7.179553 3.354559 7.161007 9.585697 9.445983 7.175636 10.449820 9.476190 10.599521 11.447677 11.507032 11.411645 11.332730 11.303467 11.442479 10.534237 10.613993 9.496300 1.776710 1.796411 0.000000 0.2754356 0.0938810 0.0710548 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= 297 298 298 298 298 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 21736 NPrTT= 111321 LenC2= 16927 LenP2D= 51229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.58D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 297 297 299 299 299 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1161.02157483557 -1160.96073710000 0.060837735568 -1161.35147501733 -0.390737917332 -1161.42122191391 -0.069746896577 -1161.54844218640 -0.127220272486 -1161.55477739370 -0.006335207300 -1161.55639611273 -0.001618719034 -1161.55660840613 -0.000212293398 -1161.55664124695 -0.000032840821 -1161.55671645720 -0.000075210250 -1161.55673489379 -0.000018436593 -1161.55673038102 0.000004512767 -1161.55673549295 -0.000005111924 -1161.55673563630 -0.000000143354 -1161.55673563870 -0.000000002395 -1161.55673563882 -0.000000000125 -1161.55673563891 -0.000000000085 -1161.55673564 17 1.156635700362e+03 -7.292295267483e+03 2.679779151013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.31565823e-01 3.71662177e-01 -1.14072581e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 7 7 7 7 7 6 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 -0.038743673 -0.016992145 0.054848528 0.001829556 0.021957989 -0.007418463 0.015418270 -0.010156878 0.007420395 -0.002579909 -0.010073566 0.004262049 0.008369061 -0.002029841 -0.001002841 -0.008955999 -0.004059247 0.001090821 -0.000616514 -0.005475941 0.010024254 -0.011397038 -0.002172693 0.009044930 0.007575369 0.008536364 0.000371560 0.004953011 0.001208424 -0.000446949 0.000167243 -0.003668219 -0.000236677 0.000789507 -0.010737356 0.002797639 -0.009606234 0.005001912 -0.004815014 0.015968702 -0.011171872 0.000525490 -0.018914080 -0.008621563 0.000526014 -0.004182541 0.009103436 -0.002675876 0.010823771 -0.001135297 0.002537490 0.018583042 -0.004832107 -0.002235650 -0.014048297 -0.014476413 0.003810040 -0.009837807 -0.001913714 0.002736647 0.003309778 0.010061799 -0.003696766 0.037274236 0.029952145 -0.043334940 -0.009207759 -0.000125592 0.002138177 0.004507828 0.007801184 -0.002304622 -0.005258352 0.007516602 -0.001404082 0.009080971 0.000542822 0.001559707 -0.000845359 -0.017414558 -0.009351781 -0.000854004 0.007351787 -0.018738449 0.005982327 -0.006235550 -0.000537537 -0.012574103 -0.001715582 0.001606877 0.002917665 -0.001766995 -0.003969742 -0.004574920 -0.004103322 0.002487901 -0.001278993 0.006334264 -0.003029616 0.000263854 0.004332613 -0.001634224 0.003338157 -0.002029257 0.001410444 -0.003921993 0.002163613 -0.003136477 0.000991939 -0.003855367 0.001138760 -0.002788781 0.004033606 0.002175254 -0.003924831 0.001163310 -0.001222103 0.003927571 0.002449955 0.002811812 0.004926308 0.000200865 -0.002433613 0.003483444 0.001433751 -0.001242776 -0.005396156 -0.000213610 -0.002148166 -0.004204010 0.001800253 0.003462244 0.003690580 0.002524925 -0.003879015 0.002646554 0.004900285 0.001774158 -0.000576516 -0.003570576 0.001380747 -0.000203586 0.002492721 0.001986232 -0.000442803 0.004137099 -0.002954411 0.004115514 0.001545538 -0.000078379 0.054848528 0.009991253 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1161.57630902915 -1161.57631745517 -0.000008426024 -1161.57631733733 0.000000117840 -1161.57631747707 -0.000000139738 -1161.57631748200 -0.000000004933 -1161.57631748244 -0.000000000439 -1161.57631748254 -0.000000000099 -1161.57631748253 0.000000000014 -1161.57631748 8 1.155956655046e+03 -7.287406783852e+03 2.677571594173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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AuxInfo=1/0/N:23,25,24,26,27,14,18,15,19,16,20,17,21,22,10,12,11,13,7,8,9,4,2,5,3,6,1/E:(1,3)(2,4)(6,8)(7,9)(10,12)(11,13)(15,17)(16,18)(20,21)(23,25)(24,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.2,26.2,27.1/rA:50O1NNNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s2s5s7;s3s6s7;s2;s3;s5s10;s6s11;s10;s11;s14;s15;s12;s13;s16s18;s17s19;s1s4;s16;s17;s20;s21;s22;s7;s2;s3;s4;s14;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000260983 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H23N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.25759999999974 0 1 AuxInfo=1/0/N:23,25,24,26,27,14,18,15,19,16,20,17,21,22,10,12,11,13,7,8,9,4,2,5,3,6,1/E:(1,3)(2,4)(6,8)(7,9)(10,12)(11,13)(15,17)(16,18)(20,21)(23,25)(24,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.2,26.2,27.1/rA:50O1NNNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s2s5s7;s3s6s7;s2;s3;s5s10;s6s11;s10;s11;s14;s15;s12;s13;s16s18;s17s19;s1s4;s16;s17;s20;s21;s22;s7;s2;s3;s4;s14;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10321.inp" -scrdir="/scratch/" chk=000260983-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 000260983 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 16 14 14 14 14 14 12 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000279 0.000064 0.064389 0.012879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.928788e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2292.3022524786 316 740 316 96 96 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25759999999974 AuxInfo=1/0/N:23,25,24,26,27,14,18,15,19,16,20,17,21,22,10,12,11,13,7,8,9,4,2,5,3,6,1/E:(1,3)(2,4)(6,8)(7,9)(10,12)(11,13)(15,17)(16,18)(20,21)(23,25)(24,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.2,26.2,27.1/rA:50O1NNNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s2s5s7;s3s6s7;s2;s3;s5s10;s6s11;s10;s11;s14;s15;s12;s13;s16s18;s17s19;s1s4;s16;s17;s20;s21;s22;s7;s2;s3;s4;s14;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.663508 0.000000 5.506385 4.321014 0.000000 2.335416 3.110673 3.666608 0.000000 4.530590 2.278383 2.656351 3.748606 0.000000 4.967923 4.966505 2.287221 2.704986 4.240699 0.000000 2.967692 2.544963 2.563145 1.489699 2.554140 2.512376 0.000000 3.198069 1.385763 2.936449 2.564488 1.355131 3.762562 1.522200 0.000000 4.395197 3.828284 1.383771 2.382087 2.923334 1.348789 1.517850 2.528638 0.000000 3.960580 1.399492 4.885464 4.427124 2.325000 5.992246 3.701892 2.245730 4.749311 0.000000 6.616428 5.671099 1.401338 4.532445 3.996684 2.332853 3.704010 4.288305 2.236342 6.248695 0.000000 4.893478 2.253687 4.044537 4.705152 1.411738 5.608705 3.678518 2.196825 4.300635 1.433779 5.351545 0.000000 6.321649 5.972930 2.257060 4.059936 4.757518 1.414982 3.653318 4.652439 2.183531 6.808421 1.436437 6.156273 0.000000 4.734892 2.575290 6.273360 5.637925 3.661438 7.381207 5.051641 3.639171 6.153990 1.409455 7.628702 2.482961 8.210983 0.000000 7.988609 6.838911 2.576518 5.926696 4.917644 3.668264 5.060159 5.467192 3.630116 7.233593 1.409001 6.155752 2.485120 8.561383 0.000000 6.120616 3.786190 6.873387 6.823746 4.223782 8.285171 6.094431 4.597686 7.007321 2.421961 8.177414 2.831402 8.946453 1.412125 8.928894 0.000000 8.952626 8.063498 3.788326 6.755607 6.253161 4.229715 6.091931 6.685896 4.587052 8.548694 2.422330 7.518481 2.833649 9.892588 1.412504 10.296506 0.000000 6.254606 3.594143 4.942136 6.088312 2.565433 6.767414 5.031116 3.587537 5.467894 2.463017 6.123920 1.412415 7.121028 2.877156 6.672505 2.478061 8.055724 0.000000 7.515763 7.354163 3.596398 5.212947 6.138741 2.567378 5.000933 6.050218 3.574499 8.201018 2.463448 7.527531 1.412187 9.598716 2.876999 10.318231 2.478203 8.437778 0.000000 6.771887 4.183336 6.305491 7.016261 3.797769 8.018609 6.086875 4.578368 6.716532 2.814585 7.516172 2.435310 8.465414 2.481215 8.080281 1.444534 9.459371 1.410963 9.796361 0.000000 8.745432 8.288793 4.185439 6.454401 6.774204 3.801547 6.068020 6.934183 4.565868 8.977200 2.814754 8.121750 2.436507 10.360334 2.480806 10.929731 1.443990 8.848620 1.411390 10.241845 0.000000 1.283199 3.211298 4.970827 1.369887 4.572085 4.014095 2.551505 3.250034 3.716043 4.576074 5.896878 5.233926 5.397471 5.552614 7.291288 6.874552 8.121153 6.630375 6.489823 7.339242 7.773202 0.000000 7.177165 5.098894 8.392343 8.149934 5.741323 9.761641 7.517594 6.046835 8.496817 3.816738 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6.217555 6.772274 4.437552 7.789785 5.742626 2.093177 9.057231 7.722391 9.211008 6.929661 2.609153 2.723799 3.905511 4.220554 0.000000 4.523615 2.935655 7.031410 5.847005 4.514606 7.887459 5.477384 4.215723 6.731791 2.190181 8.395625 3.480717 8.843467 1.095008 9.415985 2.179861 10.716120 3.972154 10.224652 3.475288 11.082696 5.499471 2.737898 11.889619 4.744149 12.561015 6.684365 5.665921 3.067630 6.355440 6.823771 0.000000 8.429480 6.958948 2.936748 6.524646 4.843344 4.522374 5.499398 5.635219 4.209787 7.147433 2.190061 5.930983 3.483267 8.401658 1.095165 8.602769 2.179800 6.228748 3.972149 7.619598 3.474694 7.861451 10.067642 2.738284 8.287878 4.743873 8.861313 5.949023 7.738228 3.100928 6.305396 9.332142 0.000000 7.057230 4.432582 4.803230 6.587825 2.884823 6.841837 5.437075 4.130731 5.584635 3.458724 5.826650 2.179825 6.976099 3.972048 6.155895 3.474629 7.527624 1.094894 8.218131 2.181712 8.459173 7.299400 4.745969 8.236555 2.746368 9.918922 8.687083 5.882099 5.467835 3.765276 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5.625265 12.781331 1.785318 0.000000 7.893119 5.766912 8.870230 8.867707 6.253764 10.364389 8.111532 6.649365 9.060131 4.471548 10.172834 4.864587 11.010231 3.275551 10.841296 2.185068 12.234842 4.220770 12.389705 2.886940 12.952415 8.800472 1.107187 13.114095 2.918558 14.458719 10.091344 8.253822 6.275159 7.932727 9.787551 3.513918 10.407695 4.987698 13.095383 1.775554 1.785168 0.000000 10.598260 9.281721 5.136893 8.535510 7.186259 6.195728 7.667534 7.943406 6.253198 9.481396 4.027885 8.243987 4.871086 10.717407 2.623308 10.849697 2.177323 8.428457 4.654399 9.783976 3.487543 9.901806 12.283129 1.103330 10.287458 4.052722 10.731832 8.103153 10.029634 5.442849 8.131704 11.659945 2.361156 7.660534 5.626047 12.513575 13.006670 12.602484 0.000000 11.029883 10.089215 5.776588 8.859290 8.172052 6.263375 8.132949 8.708291 6.643667 10.495567 4.477218 9.373537 4.868681 11.810881 3.281722 12.101074 2.185471 9.748643 4.218114 11.141296 2.880926 10.218669 13.577854 1.107187 11.775704 2.903820 10.893605 8.460216 10.714135 6.336496 8.310959 12.682696 3.521744 9.079220 4.982970 13.885091 14.223693 13.919679 1.785266 0.000000 10.931115 9.918446 5.764419 8.710604 7.993144 6.255469 8.118712 8.572191 6.632785 10.263114 4.468193 9.131879 4.865063 11.539262 3.270653 11.786852 2.184786 9.454750 4.223755 10.815388 2.892266 10.066850 13.237086 1.107369 11.412385 2.931945 10.669160 8.663750 10.570863 6.266257 8.127008 12.419126 3.506053 8.777855 4.993099 13.418357 13.895955 13.674559 1.784964 1.775643 0.000000 8.782349 6.132247 7.171115 8.695597 5.110215 9.188648 7.630424 6.208355 7.922241 4.849314 8.158475 4.032182 9.331623 4.655396 8.363977 3.486487 9.699259 2.622975 10.549274 2.175318 10.716273 9.219382 4.053220 10.237347 1.103141 12.140269 10.590608 8.018178 7.080858 6.132641 9.343972 5.623654 7.658650 2.368533 11.460254 3.982618 5.140155 3.981257 9.534290 11.086389 10.720996 0.000000 8.729424 6.221507 8.113802 8.974041 5.769203 9.899609 8.130713 6.625397 8.645468 4.850685 9.189166 4.484822 10.218255 4.224831 9.555922 2.889570 10.882995 3.276492 11.473654 2.186446 11.777345 9.277958 2.922951 11.530321 1.107216 13.211036 10.553784 8.580063 7.037108 7.111391 9.693518 4.986967 8.967606 3.519626 12.300823 2.468562 3.986052 3.041486 10.909466 12.437088 11.938495 1.784638 0.000000 8.755679 6.219543 8.120738 9.122443 5.770930 10.002398 8.104085 6.628735 8.678417 4.849880 9.263838 4.485896 10.342966 4.224221 9.640686 2.888229 11.023347 3.278198 11.646493 2.186514 11.956668 9.420946 2.919449 11.676185 1.107186 13.428157 10.813088 8.332990 7.029234 7.089040 9.907922 4.986004 9.007800 3.522994 12.497925 3.037435 3.982488 2.464786 11.015421 12.479658 12.229744 1.784674 1.776264 0.000000 10.656983 10.247428 6.226534 8.327078 8.703108 5.777891 8.101545 8.918125 6.619770 10.887287 4.853266 9.991459 4.491040 12.238349 4.223242 12.741485 2.884393 10.612454 3.283047 11.987870 2.187292 9.602626 14.228918 2.908541 12.817572 1.107280 9.882568 8.623412 10.690154 7.021555 7.521972 12.975559 4.983579 10.138374 3.530625 14.473582 14.735265 14.777406 3.976028 3.006405 2.468154 12.279343 13.327856 13.660864 0.000000 10.732410 10.387598 6.220077 8.459607 8.845728 5.768898 8.092748 9.025407 6.610640 11.081800 4.849105 10.189919 4.482627 12.469116 4.227046 13.007983 2.894006 10.853458 3.273100 12.259952 2.186960 9.737401 14.521067 2.932609 13.120654 1.107459 10.101440 8.395061 10.805859 7.065739 7.699426 13.201347 4.989761 10.380878 3.514985 14.882753 15.018232 14.979108 3.991279 2.464170 3.071169 12.580066 13.754985 13.862836 1.776240 0.000000 9.959566 9.958544 6.134214 7.656345 8.702167 5.110608 7.597025 8.663906 6.195089 10.794337 4.849356 10.072107 4.031838 12.183883 4.654998 12.861125 3.485982 10.891855 2.622743 12.266122 2.175313 8.847387 14.365363 4.052111 13.256923 1.103152 8.981729 7.989790 10.249056 7.082051 6.769971 12.816184 5.623086 10.563398 2.369396 14.713946 14.761274 14.933420 5.139388 3.970750 3.991244 12.832060 13.818429 14.055275 1.785123 1.784537 0.000000 2.745172 4.860216 6.753675 3.177373 6.356073 5.504354 4.569317 5.116135 5.505257 6.057496 7.505366 6.858306 6.816944 6.771399 8.856351 8.094366 9.525460 8.175038 7.681016 8.721542 8.999947 2.152749 9.071495 11.003761 10.193425 10.058980 1.103397 4.968120 4.106384 7.035246 3.407661 6.502431 9.501767 8.895484 7.477603 9.533042 8.714703 9.957526 11.391612 11.650769 11.295467 10.651300 10.435428 10.824982 10.553079 10.909316 9.745042 0.000000 3.362358 5.262199 5.900178 2.567518 6.226949 4.201223 4.040564 5.044078 4.576458 6.572173 6.397799 7.065508 5.472037 7.563862 7.733162 8.839852 8.224694 8.426038 6.164746 9.223851 7.531329 2.204324 10.006185 9.717719 10.693171 8.490293 1.102325 4.438680 4.698522 6.424469 2.269235 7.509583 8.516201 8.975226 5.833454 10.495400 9.802179 10.834792 10.223593 10.277034 10.006568 10.988087 11.045574 11.369604 9.043247 9.320705 8.094852 1.797045 0.000000 2.742441 5.256560 6.772570 3.181013 6.703149 5.280498 4.482297 5.377113 5.413937 6.601563 7.479276 7.363370 6.662291 7.421407 8.873686 8.798265 9.487719 8.757141 7.475469 9.395414 8.863174 2.148680 9.835153 11.004042 10.908715 9.880865 1.103598 4.510701 4.431127 7.179553 3.354559 7.161007 9.585696 9.445983 7.175635 10.449821 9.476191 10.599521 11.447676 11.507031 11.411644 11.332730 11.303467 11.442479 10.534236 10.613993 9.496300 1.776710 1.796411 0.000000 C21H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25759999999974 AuxInfo=1/0/N:23,25,24,26,27,14,18,15,19,16,20,17,21,22,10,12,11,13,7,8,9,4,2,5,3,6,1/E:(1,3)(2,4)(6,8)(7,9)(10,12)(11,13)(15,17)(16,18)(20,21)(23,25)(24,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.2,26.2,27.1/rA:50O1NNNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s2s5s7;s3s6s7;s2;s3;s5s10;s6s11;s10;s11;s14;s15;s12;s13;s16s18;s17s19;s1s4;s16;s17;s20;s21;s22;s7;s2;s3;s4;s14;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2754356 0.0938810 0.0710548 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= 21736 NPrTT= 111321 LenC2= 16927 LenP2D= 51229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.58D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 296 298 299 299 299 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1161.07554043058 -1160.99708980834 0.078450622237 -1161.38807557144 -0.390985763098 -1161.41815783775 -0.030082266309 -1161.56438977498 -0.146231937234 -1161.57353501332 -0.009145238339 -1161.57605309368 -0.002518080361 -1161.57631497259 -0.000261878907 -1161.57635614906 -0.000041176477 -1161.57632225139 0.000033897674 -1161.57634115418 -0.000018902787 -1161.57633654486 0.000004609319 -1161.57634181781 -0.000005272948 -1161.57634198403 -0.000000166219 -1161.57634198891 -0.000000004880 -1161.57634198916 -0.000000000249 -1161.57634198922 -0.000000000064 -1161.57634198928 -0.000000000064 -1161.57634199 18 1.155956601193e+03 -7.287406407718e+03 2.677571212058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322534 IEndB= 322534 NGot= 939524096 MDV= 939318375 LenX= 939318375 LenY= 939218078 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523276 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 7.30D+02 1.28D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 2.46D+02 2.65D+00. 150 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 8.13D-01 7.57D-02. 150 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 6.50D-04 1.44D-03. 110 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 9.36D-08 1.73D-05. 13 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 5.31D-12 2.00D-07. 2 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 3.01D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 725 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.739 -0.537 305.856 7.413 -0.847 135.930 668.821 -8.276 582.893 25.294 -8.010 228.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7747.500S 2018-02-16T20:31:02.000+01:00 -18.74926 -14.04118 -14.03939 -14.03474 -13.99958 -13.99101 -10.01956 -9.98586 -9.97742 -9.97117 -9.94042 -9.93573 -9.92737 -9.92192 -9.91358 -9.91088 -9.91070 -9.90947 -9.90650 -9.90575 -9.90191 -9.90090 -9.89587 -9.89178 -9.89044 -9.88916 -9.88729 -0.96212 -0.93976 -0.93269 -0.86301 -0.80723 -0.79677 -0.77712 -0.77146 -0.73438 -0.69785 -0.69007 -0.68826 -0.68448 -0.66198 -0.62927 -0.62593 -0.61835 -0.59771 -0.56408 -0.55694 -0.55075 -0.53421 -0.52953 -0.52342 -0.51392 -0.49047 -0.48441 -0.46282 -0.44828 -0.43938 -0.43077 -0.42503 -0.41978 -0.41366 -0.40208 -0.39628 -0.39067 -0.38937 -0.38530 -0.38388 -0.37781 -0.37394 -0.37115 -0.36506 -0.36330 -0.35786 -0.35202 -0.34901 -0.34065 -0.33807 -0.33719 -0.33406 -0.32458 -0.31135 -0.30758 -0.30504 -0.30069 -0.28606 -0.28177 -0.27218 -0.26534 -0.24235 -0.24037 -0.22912 -0.22318 -0.19982 -0.19912 -0.19353 -0.19293 -0.05263 -0.04540 -0.04001 -0.01371 -0.00959 -0.00015 0.00902 0.06535 0.07825 0.08295 0.08818 0.09819 0.10329 0.10561 0.11105 0.11296 0.11590 0.11660 0.11916 0.12155 0.12541 0.12792 0.13124 0.14047 0.14596 0.14773 0.14848 0.14995 0.15254 0.16197 0.16420 0.16537 0.16786 0.17117 0.17237 0.17873 0.18088 0.18314 0.19337 0.19983 0.20255 0.20707 0.21160 0.21802 0.22655 0.22699 0.23119 0.23371 0.23647 0.24179 0.24409 0.24619 0.25029 0.25333 0.26894 0.27426 0.28369 0.28527 0.28778 0.28818 0.29073 0.29392 0.29638 0.30658 0.31445 0.31707 0.32960 0.33796 0.34082 0.34750 0.35080 0.35807 0.36468 0.36636 0.36681 0.36947 0.37275 0.37544 0.37956 0.38259 0.38739 0.39266 0.39495 0.39694 0.40059 0.40786 0.40910 0.41040 0.41335 0.41775 0.42164 0.42681 0.43161 0.44062 0.44724 0.45152 0.45847 0.47190 0.47329 0.47468 0.48024 0.48230 0.48898 0.48976 0.50530 0.51527 0.52078 0.53041 0.53645 0.54488 0.55345 0.56211 0.56692 0.57507 0.58242 0.59599 0.60984 0.62417 0.62600 0.63853 0.64627 0.65164 0.66363 0.66853 0.68407 0.68764 0.70121 0.70780 0.73934 0.74759 0.75341 0.76034 0.76492 0.79798 0.81309 0.83226 0.84261 0.86156 0.86391 0.86725 0.87033 0.88746 0.90574 0.93474 0.94580 0.95928 0.96495 0.97353 0.98692 0.98848 1.00116 1.00924 1.01003 1.01372 1.02243 1.03856 1.04172 1.04966 1.05389 1.06175 1.06636 1.08494 1.08776 1.09255 1.10401 1.11364 1.11793 1.12531 1.14240 1.15356 1.15707 1.16797 1.18674 1.19848 1.20622 1.21423 1.22869 1.24365 1.24579 1.29262 1.31397 1.33915 1.35628 1.37464 1.37754 1.39972 1.40723 1.44003 1.45814 1.51559 1.56047 1.58580 1.66383 22.32424 22.36668 22.38442 22.48801 22.51919 22.54457 22.55992 22.60384 22.60787 22.61220 22.62575 22.62975 22.64629 22.65085 22.65355 22.68388 22.68728 22.71460 22.71918 22.80217 22.80573 31.46817 31.51099 31.51117 31.57595 31.60247 41.53493 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O N N N N N C 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 -0.344311 -0.440835 -0.430334 -0.388014 -0.195771 -0.125819 -0.252505 0.248552 0.145397 0.248961 0.265007 0.003367 -0.028249 -0.579748 -0.593287 0.391225 0.385812 -0.578639 -0.576589 0.374662 0.365828 0.294729 -0.823562 -0.826327 -0.824536 -0.827106 -0.765754 0.288006 0.382271 0.388413 0.365909 0.248533 0.245171 0.248009 0.249720 0.225543 0.232103 0.225525 0.230545 0.224502 0.225321 0.233099 0.224199 0.224003 0.222429 0.223431 0.233220 0.254204 0.228522 0.255169 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N N N C C C C C C C C C C C C C C C C C C C C C -0.344311 -0.058564 -0.041921 -0.022105 -0.195771 -0.125819 0.035501 0.248552 0.145397 0.248961 0.265007 0.003367 -0.028249 -0.331215 -0.348116 0.391225 0.385812 -0.330630 -0.326870 0.374662 0.365828 0.294729 -0.140391 -0.145958 -0.143235 -0.148025 -0.027859 0.00000 -8.46706063e-02 -2.86992522e-01 3.66376631e-01 4.08738640e+02 -5.37151604e-01 3.05856355e+02 7.41261956e+00 -8.46751271e-01 1.35929960e+02 -4.0444 -0.0004 0.0004 0.0011 2.3898 4.8155 28.7729 40.5947 43.4664 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7618 40.5890 43.4620 51.9927 68.4439 70.2175 85.7008 111.6727 127.4179 130.5440 131.0041 151.8745 162.7846 169.9920 180.0549 189.8305 200.2063 215.8364 231.8722 253.6949 272.6462 300.6888 302.6518 332.6766 336.3005 355.5978 361.0077 369.4477 379.2118 435.7733 439.0566 442.0311 448.9106 484.7691 512.7236 525.8006 575.3905 578.4021 582.6782 612.3878 652.2404 654.3909 668.1327 677.0148 723.6853 726.5400 743.4300 759.6113 772.3617 773.6503 780.2421 786.5061 811.3101 849.1342 866.2037 866.7306 871.4642 886.2949 887.7413 921.1432 949.9055 970.4143 979.5202 999.3829 1000.0098 1003.4300 1005.3775 1007.1954 1026.6810 1031.3069 1031.6983 1048.2729 1052.1973 1052.3665 1085.6634 1099.0908 1113.0226 1168.6040 1172.2045 1198.4615 1208.9898 1219.4263 1248.5396 1251.0753 1259.7553 1281.6635 1293.9402 1310.4560 1320.3708 1324.7490 1383.1927 1391.0142 1391.5052 1392.7645 1394.2642 1395.6320 1405.8062 1407.4932 1421.8978 1437.8442 1442.6822 1451.3114 1459.3193 1460.1614 1461.8283 1462.6557 1466.0847 1476.5723 1476.9690 1478.9574 1479.9923 1489.3300 1491.1163 1501.4278 1510.6762 1521.7462 1581.0192 1582.1231 1600.6014 1647.3563 1652.1209 2914.8183 2967.0974 2967.6726 2968.3036 2968.5862 3003.1471 3037.4835 3039.1088 3040.3239 3041.5208 3080.2485 3081.2450 3083.1273 3084.0284 3099.9529 3111.9409 3139.4848 3142.4775 3145.3512 3147.3883 3148.8609 3166.1366 3372.4293 4.2440 3.9454 3.5778 4.2397 1.3036 2.9790 5.1731 5.4732 1.4952 2.3287 1.4919 1.9169 2.2622 2.6541 1.2602 1.4145 4.4430 2.7838 4.0114 5.7358 4.0998 2.5400 2.6070 4.3412 4.6109 4.7309 3.7713 3.7961 4.9924 2.7282 2.8695 4.4156 5.3962 6.0861 4.7430 4.9411 3.5976 3.6238 3.6927 4.6277 3.9686 3.8294 6.1598 4.9292 4.8666 5.0855 1.3667 3.7335 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