Gaussian 09 GINC-KIMIK2155 CBGUSER 000120874 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,8,9,10,11,5,6,12,13,4,7,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:48OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s4;s5;s3;s3;s1s8;s1s9;s7;s7;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2505.inp" -scrdir="/scratch/" chk=000120874.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000120874 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 10 11 4 38 6 8 9 5 6 24 7 25 26 27 28 12 13 29 10 30 31 11 32 33 34 35 36 37 14 16 15 17 18 39 19 40 20 41 21 42 22 43 23 44 22 45 23 46 47 48 1.4281 1.428 1.4261 0.9723 1.4614 1.4696 1.4695 1.5411 1.5328 1.0886 1.5538 1.1 1.0949 1.0976 1.0976 1.5231 1.5272 1.101 1.5261 1.0924 1.0977 1.526 1.0978 1.0959 1.0949 1.097 1.0969 1.0947 1.3794 1.3793 1.3774 1.3773 1.3949 1.085 1.3949 1.085 1.3949 1.0832 1.3948 1.0828 1.3949 1.0861 1.3948 1.0861 1.3948 1.0861 1.3949 1.0862 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 10 4 6 6 8 2 2 2 5 5 6 4 4 4 7 7 25 3 3 3 4 4 27 5 5 5 12 12 13 3 3 3 10 10 30 3 3 3 11 11 32 1 1 1 8 8 34 1 1 1 9 9 36 7 7 14 7 7 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 11 38 8 9 9 5 6 24 6 24 24 7 25 26 25 26 26 4 27 28 27 28 28 12 13 29 13 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 14 16 16 15 17 17 18 39 39 19 40 40 20 41 41 21 42 42 22 43 43 23 44 44 22 45 45 23 46 46 20 47 47 21 48 48 110.8207 107.5828 110.797 110.7997 110.0373 109.7169 108.1597 108.1533 110.2806 108.2477 112.2429 114.4492 107.7743 108.0014 107.4093 112.6176 106.1665 110.672 108.527 111.0812 108.7761 109.9492 107.748 113.6612 113.0328 104.7963 111.1744 107.1005 106.4143 109.8477 112.8462 110.5587 105.2053 109.6192 108.6019 109.8262 110.2919 110.3351 109.3654 108.9126 108.0719 110.3872 107.6262 109.4735 109.9508 111.6927 107.5862 110.3777 109.5079 107.6867 111.6505 109.8953 107.603 118.8659 118.8665 122.2675 118.7188 118.7276 122.5536 118.8701 122.0414 119.0819 118.7311 122.1595 119.1028 118.8643 123.6722 117.4394 118.729 123.8875 117.368 119.993 120.0105 119.9962 119.9845 120.0179 119.9973 120.0018 120.0273 119.9698 119.9932 120.0527 119.9534 120.0032 119.9952 120.0016 120.0087 119.9963 119.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 38 38 38 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 2 2 2 6 6 6 24 24 24 2 2 2 5 5 5 24 24 24 4 4 4 25 25 25 26 26 26 5 5 13 13 29 29 5 5 12 12 29 29 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 7 7 16 16 7 7 14 14 7 7 17 17 7 7 15 15 12 12 39 39 13 13 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 11 11 11 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 8 34 35 9 36 37 5 6 24 4 27 28 4 27 28 10 30 31 10 30 31 11 32 33 11 32 33 7 25 26 7 25 26 7 25 26 3 27 28 3 27 28 3 27 28 12 13 29 12 13 29 12 13 29 14 16 14 16 14 16 15 17 15 17 15 17 1 34 35 1 34 35 1 34 35 1 36 37 1 36 37 1 36 37 18 39 18 39 20 41 20 41 19 40 19 40 21 42 21 42 22 43 22 43 23 44 23 44 22 45 22 45 23 46 23 46 20 47 20 47 21 48 21 48 18 47 18 47 19 48 19 48 -59.7266 -179.7283 63.6175 59.773 -63.535 179.7388 179.3892 59.054 -62.7349 -58.7564 -178.0489 63.6738 178.8091 59.5166 -58.7607 -179.4832 63.4739 -58.3765 -56.6058 -173.6487 64.5009 179.5193 58.9142 -60.41 56.6435 -63.9616 176.7142 61.2503 -58.1489 -172.4544 -179.7115 60.8893 -53.4163 -56.5668 -175.9661 69.7284 -60.1735 58.9687 176.738 179.8443 -61.0135 56.7558 59.0618 178.2039 -64.0268 59.4289 -172.6334 -57.1728 179.0326 -53.0296 62.431 -64.4325 63.5052 178.9658 -150.0216 29.9971 81.0888 -98.8926 -34.7747 145.2439 149.9824 -30.0085 -80.7937 99.2154 35.4921 -144.4989 57.9386 176.5308 -64.107 179.6648 -61.743 57.6192 -63.7313 54.8609 174.2231 -58.0256 64.0283 -176.652 63.1381 -174.808 -55.4883 -178.9573 -56.9034 62.4163 -179.9821 0.9612 -0.0014 -179.0581 179.9863 1.8221 0.0056 -178.1586 -179.9823 -0.9251 0.0083 179.0655 179.9864 -1.4851 -0.0042 178.5243 -0.0019 -179.8087 179.0831 -0.7237 -0.0052 179.8047 -179.0918 0.7182 -0.0064 -179.6222 178.2721 -1.3437 -0.003 179.6832 -178.6275 1.0587 0.001 179.956 179.8078 -0.2372 -0.0017 -179.9574 -179.8116 0.2326 0.0032 -179.9518 179.6192 -0.3357 0.0058 179.9616 -179.6807 0.2751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15146 LenP2D= 47118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.09D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00265 0.00379 0.00454 0.00659 0.00756 0.00785 0.01016 0.01409 0.01596 0.01721 0.02034 0.02140 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02162 0.02203 0.02205 0.02222 0.02267 0.02270 0.02309 0.02320 0.02402 0.02586 0.03330 0.03574 0.04299 0.04437 0.04502 0.04699 0.04882 0.05019 0.05169 0.05370 0.05506 0.05596 0.05698 0.05801 0.06305 0.06313 0.06484 0.07473 0.08199 0.08653 0.08851 0.08914 0.09032 0.09386 0.10872 0.11554 0.11662 0.12064 0.12775 0.13320 0.15152 0.15217 0.15661 0.15937 0.15990 0.16000 0.16000 0.16002 0.16007 0.16008 0.16025 0.16234 0.16583 0.17689 0.18444 0.18931 0.19876 0.20784 0.21903 0.21988 0.22002 0.22012 0.22074 0.22818 0.23542 0.24142 0.25119 0.25457 0.25903 0.28446 0.28584 0.28870 0.29728 0.30746 0.31011 0.31916 0.33588 0.33698 0.33910 0.33947 0.33949 0.33966 0.34011 0.34037 0.34143 0.34266 0.34367 0.34406 0.34551 0.34619 0.34814 0.35259 0.35263 0.35269 0.35271 0.35272 0.35287 0.35352 0.35447 0.35586 0.35656 0.36221 0.37502 0.38867 0.40111 0.41299 0.42428 0.42517 0.43440 0.43720 0.46045 0.46391 0.46499 0.47231 0.48428 0.48588 0.48986 0.50763 0.53898 RFO step: Lambda=-4.83127422D-08. 1 2 3 0.00158362 0.00000114 0.00000000 0.00000068 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 2.78216 2.78253 2.77918 1.90517 2.81420 2.81859 2.81327 2.90006 2.92908 2.10116 2.94307 2.09347 2.09633 2.09129 2.10646 2.90783 2.90038 2.09211 2.90407 2.08832 2.10957 2.90537 2.10980 2.08992 2.08293 2.10091 2.10091 2.08305 2.68162 2.68123 2.68521 2.67884 2.67135 2.07337 2.66515 2.07343 2.67007 2.07229 2.67460 2.06993 2.67226 2.07178 2.67505 2.07134 2.67360 2.07178 2.66842 2.07176 2.07121 2.07090 1.91355 1.79992 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2.09347 2.09632 2.09130 2.10645 2.90786 2.90030 2.09211 2.90411 2.08833 2.10959 2.90547 2.10983 2.08992 2.08292 2.10093 2.10094 2.08304 2.68166 2.68130 2.68521 2.67890 2.67136 2.07339 2.66516 2.07344 2.67003 2.07230 2.67455 2.06995 2.67225 2.07178 2.67503 2.07134 2.67361 2.07179 2.66845 2.07176 2.07121 2.07090 1.91364 1.80001 1.97606 1.98580 1.92794 1.89965 1.88006 1.90379 1.96681 1.90077 1.91187 1.96279 1.89510 1.89528 1.89577 1.92685 1.88634 1.90213 1.87552 1.96649 1.89794 1.93136 1.88847 1.93904 1.97730 1.83877 1.95170 1.86989 1.87924 1.91883 1.90653 1.93105 1.90983 1.91061 1.88660 1.91563 1.94199 1.89959 1.90354 1.91414 1.88865 1.94173 1.84177 1.91556 1.93852 1.91319 1.91191 1.94035 1.91510 1.84204 1.91295 1.93932 1.91296 2.09327 2.12004 2.06949 2.06999 2.15343 2.05970 2.10851 2.07502 2.09961 2.11672 2.07715 2.08931 2.10736 2.08465 2.09095 2.11151 2.09662 2.07504 2.09744 2.09106 2.09468 2.09625 2.09197 2.09497 2.09895 2.09108 2.09311 2.10022 2.08921 2.09376 2.08462 2.09974 2.09881 2.08197 2.10042 2.10079 -1.01463 -3.11873 1.10587 1.01990 -1.09908 3.12437 2.63513 0.49756 -1.57627 -1.37192 2.85747 0.77888 2.69105 0.63726 -1.44133 3.04060 0.94469 -1.13013 -0.99234 -3.08825 1.12011 -3.04183 1.13276 -0.94687 0.99637 -1.11222 3.09134 0.98164 -1.11674 3.11933 3.06596 0.96757 -1.07954 -1.09203 3.09277 1.04566 -0.77344 1.26613 -2.94508 -2.86908 -0.82951 1.24247 1.29520 -2.94841 -0.87643 1.08925 -2.97973 -0.92987 -3.09593 -0.88172 1.16813 -1.03053 1.18368 -3.04965 -1.63130 1.48003 2.42370 -0.74815 0.36850 -2.80335 2.84778 -0.30629 -1.22788 1.90124 0.82171 -2.33235 1.00555 3.05166 -1.11633 3.09946 -1.13762 0.97758 -1.11914 0.92697 3.04217 -1.01605 1.10418 -3.06212 1.11562 -3.04734 -0.93046 -3.10213 -0.98189 1.13499 3.11165 -0.01994 -0.00055 -3.13215 -3.10812 0.05631 0.00362 -3.11514 3.13138 -0.00616 0.00158 -3.13595 -3.12991 0.01782 -0.00072 -3.13617 -0.00220 3.13514 3.12925 -0.01659 -0.00189 3.13787 3.13562 -0.00780 -0.00394 -3.13553 3.11473 -0.01686 0.00017 -3.13996 3.13569 -0.00443 0.00190 3.13623 -3.13543 -0.00110 0.00128 3.14055 -3.13847 0.00079 0.00114 -3.13319 3.13272 -0.00162 -0.00044 -3.13970 3.13969 0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000009 0.007409 0.001584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.118511e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 10 11 4 38 6 8 9 5 6 24 7 25 26 27 28 12 13 29 10 30 31 11 32 33 34 35 36 37 14 16 15 17 18 39 19 40 20 41 21 42 22 43 23 44 22 45 23 46 47 48 1.4723 1.4725 1.4707 1.0082 1.4892 1.4915 1.4887 1.5346 1.55 1.1119 1.5574 1.1078 1.1093 1.1067 1.1147 1.5388 1.5348 1.1071 1.5368 1.1051 1.1163 1.5375 1.1165 1.1059 1.1022 1.1118 1.1118 1.1023 1.4191 1.4188 1.421 1.4176 1.4136 1.0972 1.4103 1.0972 1.4129 1.0966 1.4153 1.0954 1.4141 1.0963 1.4156 1.0961 1.4148 1.0963 1.4121 1.0963 1.096 1.0959 -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|-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 10 4 6 6 8 2 2 2 5 5 6 4 4 4 7 7 25 3 3 3 4 4 27 5 5 5 12 12 13 3 3 3 10 10 30 3 3 3 11 11 32 1 1 1 8 8 34 1 1 1 9 9 36 7 7 14 7 7 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 11 38 8 9 9 5 6 24 6 24 24 7 25 26 25 26 26 4 27 28 27 28 28 12 13 29 13 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 14 16 16 15 17 17 18 39 39 19 40 40 20 41 41 21 42 42 22 43 43 23 44 44 22 45 45 23 46 46 20 47 47 21 48 48 109.6383 103.1278 113.2109 113.7628 110.4587 108.8352 107.7165 109.0679 112.6928 108.9101 109.5553 112.4648 108.5848 108.5929 108.6202 110.3928 108.0761 108.9912 107.4541 112.6666 108.7483 110.6585 108.1999 111.0951 113.2926 105.3513 111.8263 107.1361 107.6755 109.9409 109.2338 110.6397 109.4261 109.4702 108.0969 109.7584 111.265 108.8348 109.066 109.6754 108.214 111.2538 105.5253 109.7521 111.0679 109.6213 109.5421 111.1712 109.7243 105.5386 109.6077 111.1187 109.6043 119.9341 121.4673 118.5766 118.5982 123.3853 118.0128 120.8067 118.8906 120.3001 121.2794 119.0112 119.709 120.7415 119.4483 119.7973 120.9804 120.1349 118.8838 120.1748 119.81 120.0148 120.1058 119.8636 120.0306 120.2599 119.8104 119.9273 120.334 119.7029 119.9631 119.4401 120.3047 120.2538 119.2877 120.3447 120.3675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 38 38 38 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 2 2 2 6 6 6 24 24 24 2 2 2 5 5 5 24 24 24 4 4 4 25 25 25 26 26 26 5 5 13 13 29 29 5 5 12 12 29 29 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 7 7 16 16 7 7 14 14 7 7 17 17 7 7 15 15 12 12 39 39 13 13 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 10 10 11 11 11 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 8 34 35 9 36 37 5 6 24 4 27 28 4 27 28 10 30 31 10 30 31 11 32 33 11 32 33 7 25 26 7 25 26 7 25 26 3 27 28 3 27 28 3 27 28 12 13 29 12 13 29 12 13 29 14 16 14 16 14 16 15 17 15 17 15 17 1 34 35 1 34 35 1 34 35 1 36 37 1 36 37 1 36 37 18 39 18 39 20 41 20 41 19 40 19 40 21 42 21 42 22 43 22 43 23 44 23 44 22 45 22 45 23 46 23 46 20 47 20 47 21 48 21 48 18 47 18 47 19 48 19 -58.1395 -178.6946 63.3605 58.4427 -62.967 179.0217 150.9589 28.4872 -90.3421 -78.5608 163.7595 44.6735 154.2574 36.5778 -82.5083 174.2458 54.1598 -64.7199 -56.8563 -176.9424 64.178 -174.3099 64.8766 -54.2755 57.0911 -63.7224 177.1255 56.3072 -63.9283 178.7821 175.723 55.4875 -61.8021 -62.4908 177.2738 59.9842 -44.3 72.559 -168.7244 -164.3625 -47.5035 71.2131 74.2171 -168.9239 -50.2074 62.3739 -170.7604 -53.3095 -177.4111 -50.5454 66.9055 -59.0799 67.7858 -174.7633 -93.4987 84.7685 138.835 -42.8978 21.0761 -160.6568 163.2112 -17.5047 -70.3091 108.9749 47.1264 -133.5895 57.6184 174.8512 -63.9578 177.5878 -65.1795 56.0116 -64.1157 53.117 174.308 -58.223 63.2549 -175.4522 63.9098 -174.6123 -53.3194 -177.7441 -56.2663 65.0266 178.285 -1.1365 -0.032 -179.4535 -178.084 3.2239 0.206 -178.4861 179.4181 -0.355 0.0952 -179.6779 -179.3308 1.022 -0.0428 -179.69 -0.1251 179.6335 179.2883 -0.953 -0.1128 179.783 179.6586 -0.4455 -0.2241 -179.6528 178.4634 -0.9653 0.0083 -179.9101 179.6598 -0.2586 0.1088 179.6914 -179.6493 -0.0668 0.0752 179.9477 -179.8204 0.0521 0.0641 -179.5187 179.4921 -0.0906 -0.0238 -179.8963 179.8944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,8,9,10,11,5,6,12,13,4,7,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:48OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s4;s5;s3;s3;s1s8;s1s9;s7;s7;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.415241 0.000000 2.846329 2.842332 0.000000 5.115002 1.426124 2.463119 0.000000 6.514280 2.427306 3.818891 1.541109 0.000000 4.196897 2.397074 1.461443 1.532818 2.522327 0.000000 7.656628 3.013378 5.063507 2.602219 1.553816 3.938203 0.000000 2.426320 3.408809 1.469560 2.876199 4.289926 2.412576 5.302155 0.000000 2.425940 4.183536 1.469499 3.775672 4.934806 2.412566 6.321576 2.408085 0.000000 1.428084 4.494855 2.451869 4.278462 5.756627 3.759329 6.701382 1.526145 2.826871 0.000000 1.427956 5.093073 2.451361 4.913503 6.240354 3.758950 7.514738 2.826719 1.525981 2.351204 0.000000 7.674834 3.666081 5.432897 3.127256 2.575569 4.530697 1.523054 5.248550 6.769789 6.574875 7.815022 0.000000 9.024240 4.361172 6.360200 3.953938 2.569706 5.088265 1.527155 6.706973 7.498725 8.148577 8.796216 2.516384 0.000000 8.493083 4.342200 6.391303 4.165815 3.791253 5.655827 2.500164 6.099409 7.802346 7.267204 8.713196 1.379379 3.234970 0.000000 10.126626 5.136282 7.456944 5.024507 3.783962 6.262546 2.500215 7.793069 8.655264 9.169835 9.895574 3.229603 1.377430 3.396813 0.000000 7.194232 4.204015 5.235615 3.266706 2.901243 4.392024 2.500106 4.820231 6.461601 6.165685 7.489571 1.379301 3.395506 2.415912 4.336892 0.000000 9.269216 5.107822 6.629917 4.418158 2.887226 5.232297 2.500209 7.048169 7.580745 8.553329 8.986694 3.395409 1.377288 4.342920 2.415754 3.826705 0.000000 8.849987 5.364551 7.094512 5.102898 4.916009 6.520366 3.782042 6.528182 8.496095 7.563565 9.277386 2.388846 4.478379 1.394935 4.614406 2.789810 5.442587 0.000000 11.371482 6.432903 8.663712 6.266082 4.905939 7.390888 3.782151 9.059037 9.782492 10.470915 11.087748 4.474333 2.385451 4.616439 1.394925 5.436538 2.789768 5.698371 0.000000 7.612150 5.253234 6.074007 4.399541 4.267326 5.460356 3.781944 5.352337 7.284069 6.512233 8.138910 2.388707 4.595665 2.789649 5.344443 1.394936 5.040270 2.415959 6.380921 0.000000 10.614884 6.410092 7.962811 5.791029 4.252528 6.540613 3.782000 8.426583 8.845742 9.935276 10.284555 4.595301 2.385206 5.351032 2.789598 5.038721 1.394814 6.387462 2.416086 6.128208 0.000000 8.439609 5.757462 6.953642 5.199952 5.107283 6.436409 4.281271 6.191799 8.262716 7.211438 9.012728 2.758217 5.038125 2.415946 5.459360 2.416010 5.735195 1.394858 6.494092 1.394807 6.727508 0.000000 11.591827 6.980981 8.885783 6.588382 5.094038 7.510173 4.281295 9.338137 9.867148 10.814276 11.263185 5.036015 2.754141 5.464241 2.415805 5.730990 2.415887 6.497975 1.394824 6.723862 1.394908 7.063929 0.000000 4.968442 2.046046 2.742966 1.088613 2.147263 2.190408 2.798974 2.556395 4.119383 3.947899 5.076434 2.744721 4.251874 3.709023 5.289477 2.623486 4.782809 4.405889 6.577217 3.540721 6.176898 4.336004 6.953078 0.000000 6.902771 2.641155 4.086366 2.149415 1.099993 2.738342 2.155711 4.872842 5.035409 6.280851 6.404330 3.492371 2.730411 4.595742 3.835143 3.963364 2.907254 5.827910 4.816228 5.343340 4.115597 6.138285 4.930436 3.040591 0.000000 6.570412 3.351250 4.046105 2.148664 1.094903 2.679328 2.218492 4.410886 4.982451 5.932894 6.359122 2.904943 2.889046 4.259793 4.243032 2.764227 2.734169 5.224560 5.201550 4.097617 4.065204 5.159185 5.129861 2.517371 1.754841 0.000000 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5.459966 5.142798 6.789473 5.258952 5.518527 5.956347 7.914524 6.053581 6.855462 6.374106 7.949451 2.479526 3.257595 2.730611 1.799395 0.000000 7.603905 2.451937 4.947261 2.698197 2.136375 4.128995 1.107099 5.633860 6.156084 6.663827 7.098656 2.144140 2.147827 2.612332 2.717829 3.433532 3.356087 4.016496 4.080713 4.593045 4.534148 4.830569 4.830290 3.066947 2.494233 3.071850 4.288697 4.776730 0.000000 3.430765 3.200161 2.128816 2.787471 4.233582 2.693584 5.032234 1.105091 3.403797 2.170836 3.858755 4.824720 6.516239 4.379429 7.533399 5.595038 7.136416 4.808291 8.882788 5.934850 8.551422 5.583519 9.340786 2.253667 4.905275 4.467119 3.745150 2.880893 5.057326 0.000000 2.774095 4.378639 2.155155 3.701247 4.998783 2.802493 6.150148 1.116334 2.748336 2.179791 3.311208 6.115610 7.504531 5.943784 8.691284 6.695432 7.834048 6.376653 9.958300 7.079799 9.221213 6.935060 10.201329 3.447607 5.484462 4.980582 3.687671 2.550298 6.325195 1.798287 0.000000 2.765583 4.720270 2.160642 4.297286 5.351923 2.820398 6.765633 2.753196 1.116456 3.308557 2.175236 7.289910 7.897864 7.388790 9.148514 8.021619 7.984288 8.188122 10.285832 8.760810 9.266311 8.842565 10.344981 4.708059 5.309190 5.461454 2.889811 2.889789 6.829235 3.767156 2.581784 0.000000 3.433467 3.894934 2.121895 3.922874 4.861374 2.696184 6.166707 3.401974 1.105936 3.862636 2.175277 6.983099 7.209897 7.106305 8.347051 7.932797 7.373928 8.131204 9.447015 8.860694 8.600398 8.955887 9.566749 4.662969 4.546406 5.280298 2.292186 3.341233 6.012386 4.230823 3.758917 1.800400 0.000000 2.061841 5.233863 3.443588 5.174298 6.678261 4.664105 7.515155 2.189610 3.854987 1.102239 3.333663 7.316145 9.009923 6.672994 9.984741 8.086731 9.626934 6.886875 11.351183 8.262657 11.040906 7.702569 11.838780 4.797561 7.192260 6.930161 5.508026 4.819890 7.394002 2.556673 2.485887 4.093264 4.894335 0.000000 2.123639 4.010330 2.761121 4.411910 5.938454 4.112043 6.658751 2.178321 3.292475 1.111754 2.684345 6.688736 8.142665 6.006457 9.007342 7.714166 8.876620 6.490982 10.376572 8.096372 10.266996 7.544356 10.954926 4.284664 6.316100 6.460183 4.803813 4.676750 6.310314 2.479957 3.099391 4.000978 4.086133 1.808517 0.000000 2.123459 4.345458 2.750561 4.884182 6.206940 4.107240 7.188298 3.282632 2.178749 2.680666 1.111754 7.717328 8.471016 7.369467 9.410317 8.827558 8.983475 8.197775 10.657007 9.528949 10.284958 9.248070 11.061893 5.296010 6.150018 6.804715 4.229694 4.849201 6.774542 4.072857 3.996437 3.096354 2.486272 3.667633 2.476236 0.000000 2.062231 5.669506 3.440330 5.847272 7.083815 4.669452 8.296415 3.856254 2.190905 3.333837 1.102300 8.849222 9.510547 8.657213 10.594343 9.807495 9.802418 9.444760 11.785506 10.507507 11.081000 10.344676 12.014503 6.263539 6.961219 7.470131 4.674227 5.107891 8.056783 4.893152 4.101545 2.482204 2.561196 4.112851 3.668962 1.809259 0.000000 4.272216 1.008173 2.005320 1.962862 3.222689 2.304440 3.908089 2.882174 3.111259 3.540421 3.720287 4.471626 5.260061 4.235370 6.137250 5.697243 5.988982 5.310080 7.443228 6.535049 7.324650 6.375662 7.970879 2.517185 3.395550 4.060235 2.678676 3.345262 3.456121 2.807277 3.845524 4.035798 3.198057 4.483326 3.147586 3.347578 4.725857 0.000000 7.073809 2.829763 4.959715 3.146505 3.502751 4.614325 2.742548 5.036584 6.386496 5.823079 7.000185 2.173012 4.050857 1.097183 4.384086 3.431412 5.300657 2.183387 5.777397 3.917187 6.504860 3.446632 6.712552 2.732319 4.301447 4.186140 5.250136 5.162359 2.355202 4.140812 5.808316 7.078008 6.614015 6.283058 5.368025 6.654256 8.079229 3.539017 0.000000 10.134969 4.989494 7.495311 5.150172 4.213573 6.582421 2.715614 8.092023 8.704097 9.121186 9.654497 3.086648 2.176057 3.688047 1.097210 3.732900 3.427410 4.690711 2.174101 4.727216 3.910992 5.142083 3.440876 5.315848 4.468280 4.780639 6.678699 7.076843 2.562099 7.396115 8.728254 9.339062 8.507196 9.766846 8.719214 9.285407 10.607501 5.981586 3.810949 0.000000 9.409795 5.346894 6.768039 4.439371 3.423737 5.553471 2.784998 6.981599 8.036411 8.358795 9.241459 2.178436 2.734421 3.434614 3.452341 1.096611 3.006734 3.918290 4.232134 2.176901 3.876156 3.443449 4.417856 4.159178 4.210048 2.980118 5.945022 5.399946 3.796341 6.245713 7.145340 8.243425 8.142086 8.774637 8.415634 9.311322 10.178139 6.211054 4.337412 3.871162 0.000000 9.051529 4.935280 6.166014 4.105174 2.603077 4.727717 2.831913 6.989790 7.020341 8.406110 8.428874 3.812270 2.183676 5.155826 3.433716 3.863519 1.095359 6.233232 3.914566 5.212190 2.168106 6.262267 3.435943 4.604156 2.443507 2.261748 4.492799 4.732053 3.687187 6.680693 7.158248 7.203482 6.728773 9.125935 8.497241 8.514079 9.164827 5.725554 5.529603 4.342765 3.159440 0.000000 8.080513 5.061759 6.504234 5.030091 5.466120 6.307127 4.738051 6.014446 7.975864 6.642563 8.428700 3.452623 5.863941 2.177422 6.052114 3.918199 7.027060 1.096337 7.309564 3.438468 8.139697 2.180059 8.270302 4.158421 6.455577 5.775640 7.176435 6.544430 4.697462 4.924961 6.586118 8.509158 8.463654 6.691750 6.299169 8.204474 9.528110 5.550390 2.512250 5.418858 5.014553 7.240030 0.000000 12.362970 7.207529 9.598261 7.236540 6.002508 8.514788 4.716897 10.321436 10.684053 11.440655 11.758787 5.206780 3.456034 6.049192 2.174853 5.370886 3.915461 6.904510 1.096104 6.319599 3.435583 7.030145 2.181363 7.512000 5.998511 6.343809 8.413694 8.909492 4.793276 9.693253 10.864949 11.240046 10.343804 12.126446 11.092270 11.423454 12.636934 8.196342 6.295205 2.499910 5.063350 5.010661 7.693660 0.000000 10.164749 6.785539 7.946509 5.906412 5.398470 6.998841 4.756048 7.692460 9.324760 8.927504 10.343004 3.451349 5.042873 3.916368 5.423741 2.176819 5.498257 3.437762 6.172154 1.096341 6.238281 2.179756 6.551328 5.188229 6.378820 4.947770 7.675772 6.703822 5.559468 6.768712 7.761995 9.472288 9.681597 9.049744 9.020978 10.456644 11.338664 7.526564 5.013502 5.474667 2.502959 5.625257 4.346636 6.739519 0.000000 11.482191 7.162721 8.591146 6.524038 4.995005 7.168193 4.775433 9.470802 9.355491 10.868740 10.767714 5.655041 3.453312 7.029497 3.910096 5.447817 2.177801 8.019881 3.435898 6.674823 1.096326 7.872178 2.177664 7.014367 4.681958 4.731001 6.801797 7.177846 5.471217 9.147075 9.636855 9.531128 8.932567 11.605012 10.909272 10.799402 11.445969 8.004097 7.452542 5.007298 4.526729 2.487678 9.056787 4.345388 6.846252 0.000000 9.588556 6.688032 7.849526 6.152345 6.195691 7.325588 5.485491 7.285569 9.313007 8.186822 10.003387 3.947187 6.245687 3.445535 6.470500 3.445843 7.109838 2.182918 7.479863 2.183009 8.042294 1.096035 8.214589 5.201334 7.270443 6.073050 8.199751 7.210058 5.904381 6.212402 7.523782 9.603544 9.833061 8.122107 8.123533 9.995472 11.066407 7.276816 4.354504 6.102167 4.348827 7.282376 2.515574 7.891152 2.513991 8.820758 0.000000 12.954062 8.087611 10.061725 7.785318 6.308198 8.761730 5.487794 10.907094 10.970253 12.195932 12.247951 6.204757 3.954050 7.396675 3.443129 6.069815 3.447229 8.309831 2.184539 7.153736 2.181621 8.208098 1.095873 8.193645 6.092209 6.336343 8.475955 8.962197 5.902559 10.428578 11.256295 11.333801 10.535636 12.926704 12.038665 12.086638 13.012621 9.033951 7.770456 4.347364 5.336242 4.339834 9.262004 2.517771 7.346830 2.513634 9.096609 0.000000 0.4149682 0.1214809 0.1014103 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= 265 265 265 266 266 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15003 LenP2D= 46523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.53D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 267 267 267 267 267 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -980.581535789487 -980.707015951559 -0.125480162071 -980.937178246488 -0.230162294929 -980.947743479979 -0.010565233491 -980.953997335378 -0.006253855399 -980.954462992193 -0.000465656815 -980.954513262353 -0.000050270160 -980.954517384600 -0.000004122247 -980.954688083082 -0.000170698482 -980.954688654859 -0.000000571778 -980.954688574007 0.000000080852 -980.954688802234 -0.000000228226 -980.954688812923 -0.000000010690 -980.954688813416 -0.000000000492 -980.954688813509 -0.000000000093 -980.954688813505 0.000000000004 -980.954688814 16 9.775215958842e+02 -6.056456638451e+03 2.211846620243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785190236. IVT= 258886 IEndB= 258886 NGot= 2818572288 MDV= 2044475933 LenX= 2044475933 LenY= 2044397092 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.98567821e-02 4.00749405e-02 3.44870064e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 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 0.026021151 -0.011814961 0.017139987 -0.021034303 0.004774854 -0.024161261 -0.003439842 -0.001660372 -0.008923713 -0.011447819 0.013580579 0.016050137 0.000381832 0.000237876 -0.011952959 -0.006721860 -0.001813156 -0.002599981 0.011070163 0.006149113 -0.007308050 0.012063763 -0.008216739 -0.010210479 0.005611804 0.002162490 -0.011925873 -0.007424352 -0.008763251 0.002207955 0.000954867 0.015341322 0.002036022 0.003287971 0.045873181 -0.007295778 0.047885051 -0.017596597 -0.005727521 -0.006366224 -0.018151332 -0.010879638 -0.020724018 0.001480794 -0.012190775 0.005159327 -0.015720031 0.020450096 -0.012414701 0.013258995 0.021356995 -0.006030539 -0.008371014 -0.008593461 -0.010166836 -0.002110804 -0.008876819 0.004032216 -0.005344512 0.010763944 -0.003565104 0.006391265 0.010528193 0.000524316 -0.013925141 0.003798977 -0.012265641 0.006207678 0.003842851 0.001213787 -0.010619000 0.008997229 -0.000586751 0.005072672 -0.001443148 0.000106343 -0.001674660 0.006948579 -0.001713409 0.004900728 -0.002454582 -0.002006723 -0.000812015 0.015262801 0.001378888 -0.000931025 -0.004700682 -0.009120554 -0.000498296 -0.002252325 -0.000999323 -0.003796855 0.012624992 0.001431518 0.000321740 0.013381301 -0.003463755 0.005981835 -0.002443552 0.002858144 -0.004463488 0.003758520 -0.003727769 0.001688929 -0.010887347 -0.002969163 0.002996702 -0.010375832 0.005207298 0.000570848 0.004160714 0.017100919 -0.000634488 -0.006426627 -0.001604661 0.004712873 -0.005177070 0.003592815 -0.003729746 -0.005044611 0.002109341 0.008135055 0.001241574 0.008453890 -0.001204150 0.000972942 -0.002689800 -0.004938316 -0.004057036 -0.005579862 -0.000429882 -0.004156680 0.002813290 -0.002708554 0.006004481 -0.001264399 0.003847682 0.005728873 0.000128951 -0.006721968 0.001477039 -0.006060233 0.002963143 0.001331598 0.047885051 0.010157921 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -980.988355034728 -980.988395688057 -0.000040653330 -980.988395618739 0.000000069318 -980.988395865404 -0.000000246665 -980.988395890166 -0.000000024762 -980.988395893702 -0.000000003536 -980.988395893859 -0.000000000157 -980.988395893913 -0.000000000055 -980.988395893947 -0.000000000034 -980.988395894 9 9.759067732103e+02 -5.998052937458e+03 2.183746274346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785190236. IVT= 258886 IEndB= 258886 NGot= 2818572288 MDV= 2044475933 LenX= 2044475933 LenY= 2044397092 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766190 -18.736756 -14.016322 -9.947821 -9.947642 -9.942949 -9.934650 -9.932795 -9.931249 -9.908569 -9.906624 -9.904401 -9.901128 -9.900157 -9.899908 -9.899737 -9.899724 -9.899370 -9.898166 -9.895914 -9.895717 -9.895590 -9.894089 -0.940248 -0.912319 -0.850078 -0.779469 -0.765034 -0.726076 -0.709164 -0.692440 -0.668191 -0.666807 -0.663506 -0.654567 -0.609982 -0.597278 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1.519199 1.581711 1.701817 1.751507 22.315402 22.393719 22.462236 22.530686 22.542842 22.560352 22.564501 22.566975 22.579297 22.589841 22.633275 22.641392 22.655059 22.661850 22.689727 22.699823 22.702550 22.747101 22.784958 22.796803 31.514229 41.515152 41.553016 29.118285 29.118333 22.049756 15.958398 15.958478 15.958829 15.957560 15.957259 15.956937 15.954956 15.955084 15.956269 15.955552 15.955593 15.955860 15.956320 15.955633 15.956441 15.954443 15.954517 15.954397 15.956108 15.954446 2.379510 2.398687 1.932386 1.450840 1.491151 1.484348 1.499390 1.600929 1.593625 1.601207 1.637881 1.603287 1.638554 1.540682 1.547951 1.399467 1.467267 1.494636 1.500046 1.344214 1.368901 1.071567 1.092742 1.178679 1.229325 1.201735 1.262839 1.250452 1.227256 1.353773 1.369945 1.351149 1.327818 1.242501 1.488545 1.252404 1.259197 1.214809 1.226746 1.345420 1.270167 1.469882 1.262753 1.260700 1.068436 1.238358 1.366608 1.145342 1.391103 1.436419 1.369485 1.479573 2.051942 1.960720 1.164635 1.167950 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1.965643 2.145459 2.467265 2.218117 2.130609 2.253488 2.194586 2.410356 2.678243 2.622507 2.367468 2.552094 2.524516 2.616083 2.543594 2.857050 2.519650 2.946150 2.768067 2.789950 2.819055 2.908906 2.949585 2.837772 2.885478 2.645144 2.916983 2.861800 2.954903 3.038937 2.945336 2.944709 2.801399 2.853661 2.973906 2.917258 2.955799 2.913382 2.858884 2.805905 2.684826 2.792896 2.684058 2.869857 2.659593 2.760595 2.667212 2.654222 2.727810 2.702532 2.602848 2.788725 2.747515 2.756576 2.740383 2.784427 2.919505 2.761787 2.910490 3.229550 2.877374 3.221299 2.922046 3.408433 3.177973 5.126929 4.897781 57.408872 57.405726 57.403495 57.413968 57.412495 57.408875 57.407375 57.406025 57.406512 57.379196 57.398787 57.391136 57.398921 57.388550 57.397462 57.388703 57.399440 57.389945 57.380069 57.385142 80.072206 105.847633 105.847803 9.759067732103D+02 PT11676.500S 2017-08-28T07:06:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O 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 -0.220762 -0.445450 -0.085117 -0.105137 -0.540803 -0.422628 -0.356499 -0.367898 -0.359505 -0.346825 -0.336894 0.511654 0.508577 -0.407868 -0.410249 -0.415545 -0.373458 -0.251402 -0.249960 -0.265229 -0.273540 -0.252194 -0.249939 0.245700 0.237419 0.184905 0.245254 0.183603 0.261691 0.224063 0.207992 0.198591 0.221383 0.221818 0.191579 0.196710 0.219525 0.355759 0.235479 0.234253 0.246587 0.227652 0.229362 0.228758 0.228549 0.227306 0.231639 0.231093 0.00000 -9.94295 -9.93465 -9.93279 -9.93125 -9.90857 -9.90662 -9.90440 -9.90113 -9.90016 -9.89991 -9.89974 -9.89972 -9.89937 -9.89817 -9.89591 -9.89572 -9.89559 -9.89409 -0.94025 -0.91232 -0.85008 -0.77947 -0.76503 -0.72608 -0.70916 -0.69244 -0.66819 -0.66681 -0.66351 -0.65457 -0.60998 -0.59728 -0.57424 -0.54538 -0.53661 -0.53064 -0.52330 -0.51211 -0.49855 -0.45922 -0.45773 -0.45468 -0.44160 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0.00017 0.00100 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13243 0.85934 0.95053 0.90126 1.11710 0.94875 1.33418 0.36303 0.15952 0.47638 1.13235 0.85947 0.94035 0.93388 1.09675 1.32865 1.01127 0.33070 0.53669 0.31829 1.15941 0.83091 0.82561 0.76600 0.91934 0.90435 1.18026 0.11760 0.05755 0.40784 1.17443 0.81395 0.73580 0.58704 0.89226 0.93781 0.71473 0.05481 0.16272 -0.02050 1.17429 0.81409 0.72333 0.65513 0.85732 0.90506 0.90104 0.07026 0.18972 0.17811 1.17434 0.81410 0.72998 0.64836 0.80947 0.92801 0.89303 0.02915 0.17782 0.21886 1.17426 0.81392 0.71497 0.69691 0.86023 0.85472 0.93158 0.02485 0.03752 0.22233 1.17432 0.81419 0.73340 0.61176 0.90739 0.81654 0.91492 0.10139 0.09698 0.15945 1.17433 0.81420 0.73481 0.60774 0.84524 0.86427 0.92437 0.07382 0.14022 0.16219 1.17440 0.81415 0.74387 0.61812 0.81034 0.84202 0.93571 0.09449 0.12788 0.16414 1.17441 0.81414 0.74436 0.61202 0.90822 0.75606 0.92306 0.14818 0.08042 0.15370 1.17443 0.81390 0.75474 0.41625 0.80667 0.89618 0.86799 0.09559 -0.13378 -0.14647 1.17442 0.81386 0.75222 0.44625 0.89068 0.81663 0.86435 -0.11600 0.04011 -0.12683 1.17439 0.81402 0.75206 0.55930 0.80806 0.91889 0.88724 0.23031 0.05690 0.24012 1.17439 0.81402 0.75158 0.55830 0.90311 0.83052 0.87944 0.04893 0.21339 0.22400 1.17438 0.81399 0.75049 0.56158 0.81243 0.92536 0.87625 0.21460 0.07663 0.19277 1.17437 0.81401 0.74858 0.56888 0.91716 0.82701 0.87436 0.10348 0.18386 0.20625 1.17442 0.81414 0.75400 0.52854 0.80335 0.92427 0.87628 0.20706 0.06040 0.09766 1.17442 0.81413 0.75467 0.52843 0.91453 0.81681 0.87246 0.10418 0.13857 0.11790 1.17442 0.81413 0.75476 0.52768 0.80489 0.91630 0.88222 0.20919 -0.01014 0.15685 1.17441 0.81410 0.75288 0.53476 0.90089 0.82540 0.87771 0.00153 0.21501 0.15586 1.17442 0.81417 0.75409 0.53702 0.80148 0.93397 0.86752 0.17401 0.13756 0.05472 1.17442 0.81416 0.75424 0.53774 0.91743 0.82320 0.86307 0.13268 0.17153 0.05724 0.51779 0.26020 0.51156 0.27421 0.51269 0.28640 0.51342 0.26318 0.51183 0.28500 0.50946 0.22509 0.51424 0.25645 0.50994 0.28584 0.51028 0.28822 0.51349 0.26776 0.51526 0.26380 0.51187 0.29501 0.51189 0.29519 0.51533 0.26601 0.46530 0.17997 0.51372 0.21802 0.51597 0.24628 0.51568 0.23657 0.51948 0.24064 0.51660 0.26005 0.51639 0.26062 0.51643 0.26205 0.51673 0.26231 0.51627 0.25837 0.51617 0.25788 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 O O 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 -0.242524 -0.488402 -0.168857 -0.053050 -0.468354 -0.423116 -0.331285 -0.330343 -0.341191 -0.325124 -0.314573 0.454497 0.444304 -0.441289 -0.397679 -0.398478 -0.417961 -0.240112 -0.236092 -0.230297 -0.252547 -0.248939 -0.245714 0.222012 0.214232 0.200916 0.223406 0.203174 0.265445 0.229314 0.204225 0.201506 0.218749 0.220944 0.193124 0.192920 0.218660 0.354738 0.268253 0.237753 0.247756 0.239875 0.223346 0.222992 0.221519 0.220958 0.225360 0.225949 0.00000 3.76949969e-01 2.46364540e-01 6.94220094e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9581 0.6262 1.7645 2.1033 -144.7672 -128.7409 -134.7064 2.7590 -0.7129 4.0569 -8.6956 7.3306 1.3651 2.7590 -0.7129 4.0569 -197.4149 -35.0431 1.8041 20.4265 52.3440 -4.6409 -17.0848 -4.8012 12.3670 -4.2181 -11450.6090 -2772.7322 -727.4315 30.0430 376.6095 93.1174 3.9848 283.1916 -2.9479 -2027.2830 -1800.2135 -589.4192 -13.4599 -1.4917 11.2043 0 -980.9883959 3.409E-9 2.159E-5 -6.4650019,5.4501023,1.0148996,2.0512677,-0.5300206,3.0162011 C01 [X(C20H25N1O2)] 0.37695 0.2463645 0.6942201 @ -0.000026907 0.000021636 -0.000019207 0.000026624 0.000003750 0.000084212 -0.000010999 0.000001243 0.000050731 -0.000028654 0.000024523 -0.000143107 -0.000032877 -0.000003881 0.000016682 0.000058903 0.000003782 0.000001273 0.000031268 0.000021525 0.000000782 -0.000004680 0.000031952 -0.000016216 -0.000039045 -0.000018749 -0.000014002 0.000027721 -0.000004665 0.000002975 0.000035422 -0.000039996 -0.000000434 -0.000007697 0.000052754 -0.000016694 0.000038132 -0.000024402 0.000003609 0.000014700 -0.000038745 0.000003748 -0.000021138 0.000014769 -0.000015461 -0.000018639 -0.000063339 0.000029601 -0.000034910 0.000026233 0.000014648 0.000001947 0.000002545 0.000000781 0.000006108 -0.000001976 0.000001130 0.000006291 0.000022965 -0.000005004 0.000008930 -0.000008467 -0.000003327 0.000001348 -0.000004168 -0.000002468 -0.000006093 -0.000005914 -0.000000736 0.000003341 -0.000012311 0.000028635 0.000005031 -0.000003202 0.000000806 0.000006934 -0.000003827 0.000004185 -0.000006745 0.000004265 -0.000003014 -0.000004579 -0.000000556 -0.000000774 -0.000016503 -0.000008094 -0.000001763 0.000000189 -0.000007122 0.000004823 -0.000000255 -0.000005348 0.000007074 0.000001527 0.000005437 0.000006506 0.000002379 0.000003618 -0.000001240 -0.000000177 0.000005881 0.000004475 -0.000007863 0.000002697 -0.000002615 -0.000005161 0.000001856 -0.000006615 -0.000004297 0.000001437 0.000004922 -0.000027359 -0.000006078 -0.000012528 -0.000001684 0.000002187 -0.000000841 0.000002462 -0.000005387 -0.000000942 0.000003900 0.000013269 -0.000002586 0.000019126 -0.000004321 -0.000003690 0.000001177 -0.000000645 0.000001199 -0.000000051 -0.000005643 -0.000001216 -0.000001575 0.000001742 0.000002076 0.000002808 0.000002266 -0.000001311 -0.000000206 0.000001329 0.000003570 0.000001824 0.000003173 -0.000002648 286.2194999999998 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,8,9,10,11,5,6,12,13,4,7,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:48OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s4;s5;s3;s3;s1s8;s1s9;s7;s7;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000120874 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,8,9,10,11,5,6,12,13,4,7,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:48OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s4;s5;s3;s3;s1s8;s1s9;s7;s7;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-353.inp" -scrdir="/scratch/" chk=000120874-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 000120874 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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| 0.000187 0.000052 0.082212 0.024956 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.142686e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1857.4115106085 280 652 280 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 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 0 286.2194999999998 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,8,9,10,11,5,6,12,13,4,7,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:48OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s4;s5;s3;s3;s1s8;s1s9;s7;s7;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.204451 0.000000 2.905158 2.698686 0.000000 5.269556 1.470681 2.474385 0.000000 6.715052 2.444454 3.837548 1.534646 0.000000 4.327590 2.439832 1.489209 1.550002 2.567684 0.000000 7.791009 2.927445 5.020668 2.570448 1.557405 3.957465 0.000000 2.483848 3.511806 1.491532 3.145499 4.604667 2.488622 5.631184 0.000000 2.483359 3.899667 1.488717 3.785264 4.954159 2.494138 6.253370 2.448100 0.000000 1.472256 4.373090 2.479876 4.420773 5.938434 3.829896 6.843039 1.536765 2.874092 0.000000 1.472454 4.679733 2.475388 4.885708 6.205763 3.831521 7.351197 2.872147 1.537454 2.406821 0.000000 7.992635 3.578247 5.446411 3.075938 2.553106 4.526539 1.538759 5.655631 6.839188 6.844400 7.831475 0.000000 9.180829 4.283267 6.336553 3.938488 2.582938 5.139657 1.534816 7.059015 7.442655 8.311127 8.630167 2.545503 0.000000 7.582615 3.475725 5.368482 3.336059 3.423920 4.810330 2.561391 5.342506 6.833673 6.301033 7.582559 1.419054 3.757494 0.000000 10.236273 5.135606 7.465362 5.073286 3.877294 6.386511 2.542165 8.153723 8.603466 9.302764 9.688456 3.188073 1.420952 4.143100 0.000000 8.881112 4.853349 6.367304 4.064840 3.364598 5.322182 2.580753 6.440421 7.734697 7.726666 8.814505 1.418847 3.015143 2.439879 3.620836 0.000000 9.639989 5.096078 6.738864 4.495579 2.967617 5.377324 2.599934 7.549040 7.683835 8.905832 9.015519 3.588267 1.417582 4.931482 2.433262 3.683969 0.000000 8.123254 4.687669 6.222419 4.445325 4.648364 5.786379 3.868107 5.877887 7.711101 6.736112 8.355380 2.463079 4.924207 1.413619 5.196176 2.821891 6.024580 0.000000 11.536367 6.453947 8.719738 6.350514 5.035255 7.567357 3.854475 9.468661 9.783150 10.651962 10.923557 4.480357 2.467625 5.488454 1.410335 4.637264 2.819387 6.438762 0.000000 9.345327 5.782764 7.100186 5.013436 4.602503 6.215859 3.879745 6.888974 8.517767 8.083976 9.485938 2.461512 4.382963 2.820056 4.790342 1.412940 5.052366 2.442964 5.730703 0.000000 11.013303 6.425727 8.108390 5.901117 4.373980 6.738355 3.894723 8.955556 8.986520 10.310157 10.333665 4.775917 2.465407 6.109367 2.813793 4.687750 1.415335 7.128010 2.439972 5.952988 0.000000 8.997785 5.720217 7.040959 5.178864 5.138053 6.425916 4.389469 6.636989 8.512307 7.631612 9.280500 2.851165 5.182746 2.451031 5.473655 2.452101 6.080393 1.414100 6.549292 1.414806 7.067150 0.000000 11.896878 7.016966 9.010112 6.706876 5.242484 7.725657 4.392015 9.832339 9.961029 11.114558 11.223054 5.146700 2.858178 6.350073 2.448613 5.100225 2.452711 7.313998 1.415574 6.258919 1.412065 7.280206 0.000000 5.322034 2.113675 2.840902 1.111887 2.167358 2.189183 2.824871 2.952420 4.287553 4.245799 5.244219 2.724958 4.286283 2.733613 5.343564 3.590324 4.946394 3.600883 6.667033 4.285462 6.355400 4.295973 7.105530 0.000000 6.919057 2.708659 4.025851 2.160107 1.107814 2.761274 2.180487 5.076181 4.882969 6.339770 6.185442 3.500061 2.747543 4.373858 4.011187 4.311238 2.862610 5.669672 5.014410 5.619454 4.152922 6.200448 5.078737 3.077232 0.000000 7.042264 3.399093 4.223901 2.161333 1.109331 2.812706 2.204577 4.827198 5.284660 6.285851 6.635899 2.801260 2.909818 3.849137 4.296383 3.137643 2.905061 4.867084 5.317413 4.322861 4.271526 5.067443 5.313876 2.482351 1.794575 0.000000 4.812247 2.778213 2.105015 2.174825 2.708669 1.106663 4.165503 3.402306 2.553837 4.580208 3.999054 5.049807 5.118830 5.497655 6.376290 5.865673 5.184603 6.605606 7.446933 6.912464 6.456231 7.244864 7.487877 3.088640 2.439609 3.020726 0.000000 4.640069 3.410632 2.177088 2.205482 2.927309 1.114692 4.367468 2.686048 2.982049 4.163609 4.357193 4.741749 5.459967 5.142798 6.789473 5.258952 5.518527 5.956348 7.914523 6.053581 6.855461 6.374107 7.949451 2.479526 3.257595 2.730611 1.799395 0.000000 7.603905 2.451937 4.947261 2.698197 2.136375 4.128994 1.107099 5.633860 6.156083 6.663827 7.098656 2.144140 2.147827 2.612332 2.717829 3.433532 3.356087 4.016497 4.080713 4.593045 4.534147 4.830570 4.830290 3.066947 2.494232 3.071849 4.288696 4.776729 0.000000 3.430766 3.200162 2.128817 2.787472 4.233582 2.693584 5.032234 1.105092 3.403797 2.170836 3.858755 4.824719 6.516239 4.379428 7.533399 5.595039 7.136416 4.808291 8.882788 5.934850 8.551422 5.583519 9.340786 2.253667 4.905276 4.467119 3.745151 2.880893 5.057326 0.000000 2.774095 4.378640 2.155156 3.701247 4.998784 2.802494 6.150147 1.116334 2.748336 2.179790 3.311208 6.115610 7.504532 5.943784 8.691284 6.695432 7.834048 6.376653 9.958300 7.079799 9.221213 6.935060 10.201329 3.447607 5.484463 4.980583 3.687671 2.550299 6.325195 1.798287 0.000000 2.765583 4.720270 2.160642 4.297286 5.351923 2.820398 6.765633 2.753196 1.116457 3.308557 2.175236 7.289909 7.897864 7.388790 9.148514 8.021620 7.984288 8.188122 10.285832 8.760810 9.266311 8.842565 10.344982 4.708059 5.309190 5.461454 2.889812 2.889789 6.829235 3.767157 2.581784 0.000000 3.433467 3.894935 2.121896 3.922874 4.861375 2.696184 6.166708 3.401975 1.105937 3.862636 2.175278 6.983099 7.209897 7.106306 8.347051 7.932797 7.373928 8.131205 9.447016 8.860694 8.600398 8.955888 9.566749 4.662970 4.546406 5.280298 2.292187 3.341233 6.012386 4.230824 3.758917 1.800400 0.000000 2.061841 5.233863 3.443589 5.174299 6.678262 4.664106 7.515155 2.189610 3.854987 1.102239 3.333663 7.316145 9.009923 6.672993 9.984741 8.086732 9.626934 6.886875 11.351182 8.262657 11.040905 7.702569 11.838780 4.797561 7.192260 6.930161 5.508026 4.819891 7.394001 2.556673 2.485887 4.093264 4.894336 0.000000 2.123640 4.010331 2.761121 4.411911 5.938454 4.112043 6.658750 2.178321 3.292474 1.111754 2.684345 6.688736 8.142666 6.006457 9.007342 7.714167 8.876619 6.490982 10.376572 8.096371 10.266996 7.544356 10.954926 4.284664 6.316100 6.460183 4.803814 4.676750 6.310314 2.479957 3.099390 4.000978 4.086134 1.808516 0.000000 2.123460 4.345458 2.750562 4.884183 6.206940 4.107240 7.188297 3.282631 2.178748 2.680666 1.111754 7.717327 8.471016 7.369466 9.410317 8.827559 8.983475 8.197775 10.657006 9.528948 10.284958 9.248071 11.061893 5.296010 6.150018 6.804715 4.229694 4.849201 6.774541 4.072857 3.996437 3.096354 2.486272 3.667634 2.476236 0.000000 2.062230 5.669506 3.440331 5.847272 7.083816 4.669452 8.296415 3.856253 2.190905 3.333836 1.102301 8.849222 9.510547 8.657213 10.594343 9.807496 9.802419 9.444761 11.785506 10.507507 11.081000 10.344676 12.014504 6.263539 6.961219 7.470131 4.674228 5.107891 8.056783 4.893152 4.101545 2.482204 2.561196 4.112852 3.668962 1.809259 0.000000 4.272216 1.008173 2.005320 1.962863 3.222690 2.304440 3.908089 2.882174 3.111259 3.540421 3.720287 4.471626 5.260061 4.235371 6.137250 5.697244 5.988982 5.310081 7.443228 6.535050 7.324650 6.375663 7.970880 2.517185 3.395550 4.060235 2.678677 3.345262 3.456122 2.807277 3.845524 4.035798 3.198058 4.483326 3.147586 3.347578 4.725857 0.000000 7.073810 2.829763 4.959715 3.146505 3.502750 4.614325 2.742547 5.036584 6.386496 5.823079 7.000185 2.173011 4.050856 1.097182 4.384085 3.431412 5.300656 2.183387 5.777397 3.917186 6.504859 3.446632 6.712551 2.732319 4.301446 4.186139 5.250135 5.162359 2.355202 4.140812 5.808315 7.078007 6.614016 6.283058 5.368025 6.654256 8.079230 3.539017 0.000000 10.134970 4.989494 7.495311 5.150172 4.213574 6.582422 2.715614 8.092024 8.704097 9.121186 9.654498 3.086648 2.176057 3.688047 1.097210 3.732900 3.427410 4.690712 2.174101 4.727216 3.910991 5.142082 3.440876 5.315849 4.468280 4.780640 6.678700 7.076844 2.562099 7.396115 8.728254 9.339063 8.507197 9.766846 8.719215 9.285407 10.607502 5.981587 3.810949 0.000000 9.409795 5.346894 6.768039 4.439371 3.423737 5.553471 2.784997 6.981598 8.036411 8.358795 9.241458 2.178436 2.734422 3.434614 3.452341 1.096610 3.006733 3.918289 4.232134 2.176901 3.876156 3.443448 4.417856 4.159177 4.210048 2.980118 5.945021 5.399945 3.796341 6.245713 7.145340 8.243425 8.142086 8.774637 8.415634 9.311321 10.178138 6.211054 4.337411 3.871162 0.000000 9.051530 4.935280 6.166014 4.105174 2.603077 4.727717 2.831913 6.989791 7.020341 8.406110 8.428874 3.812270 2.183676 5.155826 3.433715 3.863519 1.095359 6.233232 3.914566 5.212190 2.168106 6.262267 3.435943 4.604156 2.443507 2.261748 4.492799 4.732053 3.687187 6.680693 7.158249 7.203483 6.728773 9.125935 8.497241 8.514079 9.164828 5.725555 5.529602 4.342765 3.159439 0.000000 8.080513 5.061759 6.504234 5.030090 5.466120 6.307127 4.738051 6.014445 7.975863 6.642563 8.428700 3.452623 5.863941 2.177422 6.052114 3.918200 7.027060 1.096337 7.309564 3.438468 8.139696 2.180059 8.270302 4.158421 6.455577 5.775639 7.176435 6.544430 4.697463 4.924960 6.586118 8.509158 8.463654 6.691750 6.299168 8.204474 9.528110 5.550390 2.512250 5.418858 5.014553 7.240030 0.000000 12.362970 7.207528 9.598261 7.236540 6.002508 8.514788 4.716897 10.321436 10.684053 11.440655 11.758787 5.206781 3.456034 6.049192 2.174853 5.370886 3.915462 6.904510 1.096105 6.319598 3.435583 7.030145 2.181364 7.512000 5.998512 6.343809 8.413694 8.909492 4.793277 9.693253 10.864949 11.240047 10.343804 12.126445 11.092271 11.423454 12.636935 8.196343 6.295204 2.499909 5.063351 5.010661 7.693660 0.000000 10.164749 6.785539 7.946509 5.906412 5.398470 6.998841 4.756048 7.692460 9.324760 8.927504 10.343004 3.451349 5.042873 3.916368 5.423741 2.176819 5.498256 3.437762 6.172154 1.096341 6.238280 2.179756 6.551327 5.188229 6.378820 4.947770 7.675771 6.703822 5.559468 6.768712 7.761995 9.472288 9.681597 9.049744 9.020977 10.456644 11.338663 7.526564 5.013502 5.474667 2.502959 5.625257 4.346636 6.739520 0.000000 11.482190 7.162720 8.591146 6.524037 4.995004 7.168192 4.775433 9.470802 9.355491 10.868739 10.767713 5.655041 3.453312 7.029497 3.910095 5.447816 2.177801 8.019881 3.435897 6.674822 1.096326 7.872177 2.177663 7.014367 4.681958 4.731000 6.801796 7.177846 5.471216 9.147075 9.636855 9.531128 8.932567 11.605012 10.909272 10.799401 11.445969 8.004097 7.452541 5.007297 4.526729 2.487677 9.056786 4.345388 6.846251 0.000000 9.588557 6.688032 7.849526 6.152345 6.195691 7.325588 5.485490 7.285569 9.313007 8.186822 10.003388 3.947187 6.245687 3.445535 6.470499 3.445843 7.109837 2.182918 7.479863 2.183009 8.042293 1.096035 8.214589 5.201334 7.270443 6.073050 8.199751 7.210059 5.904382 6.212402 7.523783 9.603544 9.833061 8.122107 8.123533 9.995472 11.066407 7.276816 4.354504 6.102166 4.348827 7.282376 2.515574 7.891152 2.513991 8.820757 0.000000 12.954063 8.087611 10.061726 7.785318 6.308198 8.761729 5.487794 10.907095 10.970253 12.195932 12.247952 6.204758 3.954051 7.396675 3.443129 6.069815 3.447230 8.309831 2.184539 7.153736 2.181622 8.208098 1.095873 8.193645 6.092210 6.336343 8.475955 8.962197 5.902560 10.428579 11.256296 11.333802 10.535636 12.926704 12.038665 12.086638 13.012622 9.033951 7.770456 4.347364 5.336243 4.339834 9.262004 2.517771 7.346830 2.513634 9.096609 0.000000 C20H25NO2 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 0 286.2194999999998 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,8,9,10,11,5,6,12,13,4,7,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:48OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s4;s5;s3;s3;s1s8;s1s9;s7;s7;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4149682 0.1214809 0.1014103 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= 17766 NPrTT= 89811 LenC2= 15003 LenP2D= 46523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.53D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 265 265 265 266 266 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -980.656447090578 -980.764765117442 -0.108318026864 -980.966979400931 -0.202214283489 -980.979012332744 -0.012032931814 -980.988121827630 -0.009109494885 -980.988329497855 -0.000207670225 -980.988357386555 -0.000027888701 -980.988362932934 -0.000005546378 -980.988373404706 -0.000010471772 -980.988373537183 -0.000000132477 -980.988373737002 -0.000000199819 -980.988373948174 -0.000000211172 -980.988373962837 -0.000000014663 -980.988373963391 -0.000000000554 -980.988373963480 -0.000000000089 -980.988373963418 0.000000000062 -980.988373963 16 9.759069123030e+02 -5.998053115688e+03 2.183746318813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 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= 39340 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945432. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 3.23D+02 7.71D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 8.30D+01 1.39D+00. 144 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 2.69D-01 4.41D-02. 144 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 5.40D-05 5.50D-04. 83 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.87D-08 2.11D-05. 3 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 2.14D-12 1.04D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 9.50D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 665 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.110 19.661 230.226 10.525 12.389 179.065 380.998 37.675 398.473 30.230 38.070 367.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5413.300S 2017-08-28T07:29:01.000+02:00 -18.76618 -18.73676 -14.01631 -9.94782 -9.94764 -9.94295 -9.93465 -9.93279 -9.93124 -9.90857 -9.90663 -9.90440 -9.90113 -9.90016 -9.89991 -9.89974 -9.89973 -9.89937 -9.89817 -9.89591 -9.89572 -9.89559 -9.89409 -0.94024 -0.91232 -0.85007 -0.77947 -0.76504 -0.72608 -0.70917 -0.69244 -0.66819 -0.66681 -0.66351 -0.65457 -0.60998 -0.59728 -0.57424 -0.54538 -0.53661 -0.53064 -0.52330 -0.51211 -0.49855 -0.45922 -0.45772 -0.45468 -0.44160 -0.43226 -0.42998 -0.41938 -0.41450 -0.40750 -0.39945 -0.39755 -0.38807 -0.37726 -0.37312 -0.36978 -0.36716 -0.36384 -0.36032 -0.35866 -0.34289 -0.33078 -0.32784 -0.32336 -0.31777 -0.31594 -0.30949 -0.30632 -0.29770 -0.28923 -0.28458 -0.27826 -0.26507 -0.26340 -0.22162 -0.21958 -0.21795 -0.21304 -0.20479 -0.20358 -0.19244 -0.03613 -0.03329 -0.03118 -0.02336 0.03970 0.06755 0.07526 0.08538 0.08845 0.09290 0.09481 0.09775 0.10033 0.10562 0.11162 0.11566 0.12329 0.12750 0.13074 0.13496 0.13702 0.13898 0.14241 0.14338 0.14572 0.15032 0.15262 0.15759 0.16204 0.16729 0.17026 0.17529 0.18020 0.18469 0.19037 0.19666 0.20123 0.20530 0.20910 0.21335 0.21770 0.22035 0.22666 0.22840 0.23805 0.24124 0.24456 0.25934 0.26217 0.27325 0.28221 0.28571 0.28630 0.29381 0.30116 0.30243 0.30890 0.31302 0.31703 0.32085 0.32749 0.33545 0.34304 0.34487 0.34857 0.35393 0.35703 0.36038 0.36299 0.36494 0.37094 0.37346 0.37376 0.38034 0.38942 0.39294 0.39801 0.40398 0.41117 0.41266 0.41915 0.42501 0.43044 0.43184 0.43601 0.44109 0.44632 0.45164 0.46477 0.46921 0.47240 0.48457 0.49252 0.49750 0.51534 0.52054 0.53595 0.54317 0.55624 0.55908 0.58041 0.59686 0.60159 0.60845 0.62715 0.63259 0.63718 0.63831 0.65427 0.66099 0.67360 0.69385 0.69698 0.70877 0.72708 0.73912 0.75675 0.76813 0.78370 0.81933 0.82584 0.85755 0.86533 0.87612 0.88779 0.90079 0.90744 0.91778 0.92032 0.92776 0.93653 0.94057 0.95056 0.96642 0.97167 0.98149 0.99954 1.01312 1.02822 1.03624 1.03808 1.05314 1.06151 1.07282 1.08479 1.09362 1.10776 1.11259 1.11754 1.12398 1.13793 1.14295 1.15539 1.17472 1.17683 1.18522 1.20074 1.20978 1.22085 1.25357 1.27376 1.29798 1.32883 1.36465 1.39208 1.42806 1.46826 1.47471 1.49892 1.51921 1.58171 1.70182 1.75151 22.31540 22.39372 22.46224 22.53069 22.54284 22.56035 22.56450 22.56697 22.57930 22.58984 22.63328 22.64140 22.65506 22.66185 22.68972 22.69982 22.70255 22.74710 22.78496 22.79680 31.51424 41.51516 41.55301 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 O O 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 -0.242514 -0.488418 -0.168749 -0.053013 -0.468259 -0.423068 -0.331191 -0.330463 -0.341105 -0.325022 -0.314694 0.454254 0.444383 -0.441168 -0.397618 -0.398386 -0.418081 -0.240153 -0.236134 -0.230311 -0.252476 -0.248932 -0.245732 0.221982 0.214195 0.200894 0.223394 0.203151 0.265392 0.229326 0.204233 0.201463 0.218732 0.220931 0.193093 0.192941 0.218683 0.354702 0.268214 0.237719 0.247778 0.239905 0.223349 0.222996 0.221535 0.220935 0.225357 0.225947 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C C C C C C C C C C C C -0.242514 -0.133716 -0.168749 0.168969 -0.053170 0.003478 -0.065800 0.103096 0.079090 0.089003 0.096929 0.454254 0.444383 -0.172954 -0.159899 -0.150607 -0.178175 -0.016803 -0.013137 -0.008775 -0.031541 -0.023575 -0.019784 0.00000 3.31458347e-01 -2.55708608e-01 -7.13849731e-01 2.53110124e+02 1.96611586e+01 2.30226227e+02 1.05250246e+01 1.23890506e+01 1.79064569e+02 -15.9974 -3.0519 -1.3792 -0.0004 0.0002 0.0004 14.2342 15.8963 31.3832 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.7178 15.7448 31.2293 38.3458 51.1703 60.1163 73.3464 78.3669 100.0922 149.6645 171.6312 196.1802 218.2139 229.4780 240.3194 276.0006 296.1783 321.5835 337.9124 400.0262 402.4384 405.6830 408.1225 444.0489 467.2507 469.4728 477.7700 539.0616 551.4221 590.0552 608.0957 614.7004 618.8602 635.1717 674.2917 703.8659 709.3707 732.2081 762.2731 765.6889 787.7568 805.7758 830.3998 839.5316 848.8182 853.0807 860.3068 895.9467 911.3793 925.9942 934.4243 976.1918 981.3732 985.6230 991.2032 991.6162 993.4086 995.3461 1009.7286 1024.4682 1027.7236 1030.7205 1042.1733 1052.1854 1055.8253 1078.2858 1080.9252 1089.3158 1096.0858 1107.0233 1121.0663 1135.6295 1170.1504 1171.5882 1183.5796 1188.9093 1190.4382 1192.5975 1193.9835 1212.6404 1224.1033 1248.8513 1263.1215 1275.5064 1281.4083 1292.7124 1293.4130 1307.8433 1320.6476 1329.7165 1337.6600 1338.9162 1346.2707 1355.7892 1370.9141 1375.9890 1378.2024 1385.2058 1404.7033 1436.0856 1440.8693 1442.9679 1445.4454 1447.9214 1452.7689 1455.8130 1466.9687 1480.9643 1484.7996 1589.1510 1592.9122 1609.2115 1614.8166 2897.0371 2901.5429 2915.0324 2938.6332 2952.4059 2956.6923 2967.7044 3006.5898 3029.2195 3037.4029 3040.6664 3045.5524 3084.0422 3087.1515 3115.2186 3115.9068 3119.5388 3121.3533 3132.1030 3135.3578 3141.0114 3144.8056 3158.7440 3161.1446 3265.5075 4.0328 3.6394 3.8084 5.1545 3.7213 4.8881 5.3724 4.5961 4.4036 4.0644 3.6072 4.2932 4.4127 4.4476 1.8184 3.6818 4.0795 2.3923 2.6570 3.5356 2.8083 2.6669 2.3815 3.3580 3.4768 2.7091 3.2498 3.2457 2.9578 3.5110 2.1221 5.9545 6.1739 4.4130 1.0806 1.7347 1.7404 2.8650 3.1764 1.7860 2.4432 3.7784 3.5190 1.6058 3.1438 1.3123 1.2521 2.2163 1.5634 1.5052 1.6174 1.3890 1.5542 3.4963 4.1724 3.9022 1.3628 1.3496 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1.2741 1.6444 1.7441 1.1635 2.5874 1.3966 1.5576 1.9748 1.6096 0.8555 0.8531 1.3198 1.2267 0.8891 1.0398 1.3057 1.5839 1.1341 1.1647 1.3076 1.2476 1.2352 1.2826 1.2768 1.3658 1.3697 1.2594 1.3177 1.2650 1.4334 1.4874 1.4086 1.6053 7.1992 7.0043 1.9290 2.4344 1.4478 2.5358 1.3323 1.3426 1.3577 1.3609 1.3976 2.8664 2.9335 8.9852 8.9026 9.1155 9.2625 5.2872 5.3023 5.3445 5.5052 5.4804 5.4956 5.4959 5.7671 5.9199 5.9421 5.9845 5.9660 6.1404 6.1621 6.2022 6.2097 6.2343 6.2380 6.3111 6.3231 6.3719 6.3843 6.4749 6.4850 6.6839 0.2185 0.0822 0.3571 0.4737 0.6791 0.0754 1.2172 5.3219 2.7856 2.3456 1.0509 1.8500 0.9039 0.4863 0.7445 0.4474 0.3457 18.0681 4.7422 2.1581 0.2655 0.6765 3.5832 5.8135 5.0406 1.2986 4.4293 1.5644 12.5248 13.6274 20.9373 0.3575 0.8930 2.6151 72.8792 52.1799 59.2191 15.4800 26.5047 35.5415 17.3598 30.6921 16.9851 0.2139 5.9310 0.3366 0.6127 12.4244 11.3421 1.6671 3.3657 0.1210 0.4111 8.0907 0.8745 3.7925 0.5844 1.4236 22.8814 11.4916 16.2062 0.3319 4.0820 28.2245 15.7310 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