Gaussian 09 GINC-KIMIK2028 CBGUSER 000279594 EM64L-G09RevD.01 22-Mar-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 338.2542999999998 0 1 AuxInfo=1/0/N:27,10,8,9,25,24,17,16,26,6,7,13,23,21,11,20,12,15,22,18,14,19,5,4,3,1,2/E:(3,4)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:52OONNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s11;s12;s1s12;s4s13;s14;s15s16;s4;s5s18;s19;s18;s2s21;s20s22;s20;s24;s5s25;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s4;s1;s21;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17303.inp" -scrdir="/scratch/" chk=000279594.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 000279594 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 16 16 14 14 14 12 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 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 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 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 R54 R55 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 17 18 18 19 20 20 21 21 22 23 24 24 25 25 26 27 27 27 14 44 22 27 6 7 11 15 18 43 19 26 8 28 29 9 30 31 10 32 33 10 34 35 36 37 12 38 39 13 14 15 40 16 17 17 41 42 19 21 20 23 24 22 45 23 46 25 47 26 48 49 50 51 52 1.3806 0.9871 1.3762 1.4488 1.5009 1.5 1.5008 1.4327 1.3909 1.0259 1.3845 1.3294 1.5373 1.1109 1.112 1.5389 1.1113 1.1108 1.5337 1.1128 1.1044 1.5342 1.1043 1.1091 1.1051 1.1062 1.5078 1.1154 1.1156 1.393 1.4145 1.4093 1.0985 1.3987 1.4058 1.3969 1.0861 1.0889 1.4666 1.3885 1.4246 1.4185 1.4356 1.4184 1.09 1.3839 1.0807 1.3705 1.089 1.4332 1.0875 1.0951 1.0938 1.0939 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A93 A94 A95 A96 14 22 6 6 7 15 15 18 19 3 3 3 8 8 28 3 3 3 9 9 30 6 6 6 10 10 32 7 7 7 10 10 34 8 8 8 9 9 36 3 3 3 12 12 38 11 11 13 12 12 15 1 1 12 4 4 13 14 14 17 15 15 16 4 4 19 5 5 18 19 19 23 18 18 22 2 2 21 20 20 22 20 20 25 24 24 26 5 5 25 2 2 2 50 50 51 1 2 3 3 3 4 4 4 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 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 44 27 7 11 11 18 43 43 26 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 10 34 35 34 35 35 9 36 37 36 37 37 12 38 39 38 39 39 13 14 14 15 40 40 12 16 16 13 17 17 17 41 41 16 42 42 19 21 21 18 20 20 23 24 24 22 45 45 21 23 23 22 46 46 25 47 47 26 48 48 25 49 49 50 51 52 51 52 52 111.6256 117.9471 110.859 111.075 110.807 125.2708 116.7321 117.9884 118.7025 109.4648 112.6722 108.0097 110.1326 109.6005 106.8767 109.1343 108.055 112.8972 109.4421 110.0361 107.1983 110.9706 109.4126 109.6624 109.9543 110.6715 106.0447 111.245 109.6837 109.1212 110.6074 109.4266 106.6368 110.1182 110.1444 110.106 110.0652 110.1015 106.2374 109.8178 113.4905 108.7167 109.9903 108.3288 106.3149 121.6626 120.4264 117.9097 120.5699 118.8758 120.5472 115.6126 122.2031 122.1843 121.1213 118.3579 120.4958 119.1174 120.8224 120.0567 119.6413 120.6447 119.7123 117.6471 123.6601 118.6871 118.4659 122.24 119.2941 120.8026 117.1692 122.0282 119.8214 122.4453 117.7332 111.1597 125.5433 123.297 118.0569 119.3583 122.5847 120.0018 118.6088 121.3894 119.002 121.7805 119.2175 122.8829 117.1499 119.9672 110.2281 110.2236 101.8589 111.8712 111.1385 111.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D133 D134 D135 D136 D137 D138 D139 44 44 27 27 22 22 22 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 18 18 43 43 15 15 43 43 26 26 19 19 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 3 3 38 38 39 39 11 11 14 14 11 11 13 13 12 12 40 40 1 1 12 12 4 4 13 13 14 14 41 41 4 4 21 21 4 4 19 19 5 5 18 18 19 19 24 24 19 19 23 23 18 18 45 45 2 2 21 21 20 20 47 47 24 24 48 48 1 1 2 2 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 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 14 14 22 22 27 27 27 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 18 18 18 18 19 19 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 12 16 21 23 50 51 52 8 28 29 8 28 29 9 30 31 9 30 31 12 38 39 12 38 39 13 17 13 17 19 21 19 21 18 20 25 49 10 32 33 10 32 33 10 32 33 10 34 35 10 34 35 10 34 35 9 36 37 9 36 37 9 36 37 8 36 37 8 36 37 8 36 37 13 14 13 14 13 14 15 40 15 40 1 16 1 16 4 17 4 17 17 41 17 41 16 42 16 42 15 42 15 42 5 20 5 20 22 45 22 45 23 24 23 24 22 46 22 46 25 47 25 47 2 23 2 23 20 46 20 46 26 48 26 48 5 49 5 49 178.4459 -1.6204 179.8814 -0.0861 62.1545 -61.821 -179.8056 61.3154 -61.5912 -179.4079 -175.0271 62.0663 -55.7505 -61.1101 179.9649 61.5876 175.0789 56.1539 -62.2234 72.2455 -51.3167 -169.3934 -164.0674 72.3704 -45.7063 -42.5572 139.2524 138.5438 -39.6467 175.2626 -5.6208 -5.8509 173.2657 -179.7158 0.3556 -0.0013 -179.9928 -57.6648 63.8404 179.76 66.7371 -171.7577 -55.8381 -175.9553 -54.4501 61.4694 57.6553 -179.6515 -63.1736 175.7129 -61.5939 54.8839 -66.7394 55.9538 172.4316 54.5306 176.1022 -67.0611 -66.6564 54.9152 171.7519 176.5192 -61.9093 54.9274 -54.6813 -176.3 66.9132 -176.841 61.5403 -55.2466 65.9681 -55.6506 -172.4375 33.4756 -146.944 159.0633 -21.3563 -85.1251 94.4553 -177.4663 1.5616 2.9431 -178.029 -0.401 179.6653 179.1948 -0.7389 178.637 -3.2111 -0.3746 177.7773 178.8217 -0.5035 -1.2489 179.4258 179.3612 -1.1155 1.159 -179.3176 1.0251 -178.5027 -179.6444 0.8278 1.2129 -178.8564 -177.9489 1.9818 178.5021 -1.6097 -2.39 177.4982 179.5033 -0.4683 -0.4247 179.6037 -0.6962 179.3645 179.2741 -0.6652 0.2326 -179.8042 -179.7387 0.2245 -178.6633 1.305 1.4432 -178.5884 -179.7441 0.1931 0.2922 -179.7707 0.0928 -179.9554 -179.8695 0.0824 -0.2226 179.7687 179.8243 -0.1844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 312 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 19061 LenP2D= 58233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.73D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00485 0.00538 0.00645 0.00746 0.00898 0.01048 0.01389 0.01509 0.01614 0.01666 0.01704 0.01774 0.01838 0.01852 0.01867 0.01903 0.01928 0.01940 0.01957 0.01988 0.02006 0.02017 0.02031 0.02043 0.02068 0.02075 0.02099 0.02109 0.02120 0.02132 0.02150 0.02162 0.02294 0.02637 0.02825 0.02950 0.03970 0.04275 0.04456 0.04879 0.04904 0.05003 0.05461 0.05813 0.06015 0.06608 0.06620 0.07889 0.07931 0.07955 0.08416 0.08838 0.08986 0.09152 0.09941 0.10031 0.10594 0.11939 0.12182 0.13430 0.14003 0.14937 0.15709 0.15906 0.15945 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16011 0.16092 0.16106 0.16288 0.18364 0.21054 0.21997 0.22233 0.22277 0.23169 0.23305 0.23525 0.23648 0.23729 0.24545 0.24684 0.24952 0.24997 0.25047 0.25296 0.26150 0.27424 0.27870 0.28210 0.28321 0.28827 0.30705 0.31916 0.31985 0.32032 0.32120 0.32204 0.32339 0.32484 0.32509 0.32700 0.32704 0.33007 0.33124 0.33182 0.33217 0.33517 0.33978 0.33980 0.34216 0.34345 0.34372 0.34620 0.34930 0.34951 0.35107 0.35191 0.35826 0.35966 0.36846 0.37964 0.38412 0.39368 0.40123 0.40651 0.41589 0.41795 0.42810 0.43128 0.44239 0.44726 0.44983 0.45626 0.46014 0.46419 0.46850 0.48282 0.48832 0.49537 0.50060 0.51746 0.57327 0.58231 RFO step: Lambda=-2.77924977D-07. 1 2 3 0.00083399 0.00000137 0.00000000 0.00000029 0.00000019 0.00000019 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 R54 R55 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 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1.86888 2.65409 2.76651 2.80940 2.80395 2.80071 2.67246 2.62263 1.95069 2.60738 2.54929 2.91444 2.12236 2.08859 2.91551 2.09119 2.12270 2.92148 2.09246 2.09258 2.92168 2.09268 2.09241 2.09131 2.09819 2.88382 2.10911 2.09559 2.66553 2.67878 2.68316 2.06396 2.67230 2.68747 2.66056 2.07519 2.07141 2.76184 2.65357 2.72575 2.70283 2.70990 2.69917 2.05948 2.65051 2.06645 2.64343 2.07189 2.69838 2.06828 2.07067 2.09259 2.09266 2.07848 1.92654 2.05078 1.94818 1.95759 1.96616 2.29172 2.05776 1.93371 2.06940 1.94233 1.92884 1.89040 1.90494 1.92662 1.86936 1.93597 1.89090 1.94238 1.92086 1.90039 1.87233 1.92959 1.90869 1.90597 1.91312 1.93114 1.87439 1.93332 1.90879 1.89664 1.93261 1.91030 1.88108 1.92105 1.93032 1.90875 1.92839 1.90657 1.86784 1.96853 1.96353 1.88205 1.90096 1.89596 1.84772 2.10541 2.10527 2.07187 2.12490 2.02528 2.13264 2.04470 2.13605 2.10236 2.16014 2.05495 2.06744 2.09743 2.09861 2.08709 2.10189 2.08998 2.09129 1.99492 2.22206 2.06566 2.03926 2.14948 2.09438 2.10016 2.03147 2.15156 2.10223 2.13788 2.04268 1.97288 2.17069 2.13962 2.06400 2.08475 2.13443 2.09646 2.08092 2.10580 2.07949 2.11535 2.08834 2.13996 2.03594 2.10729 1.94125 1.94085 1.83622 1.91245 1.91601 1.91578 3.09673 -0.05767 -3.13494 0.00580 1.06156 -1.07516 3.13504 1.02315 -1.09637 -3.13915 -3.03470 1.12897 -0.91381 -1.02310 -3.13322 1.09556 3.03937 0.92925 -1.12515 1.31587 -0.84289 -2.87389 -2.75160 1.37283 -0.65818 -0.42786 2.75335 2.71324 -0.38873 3.07181 -0.10621 -0.06931 3.03585 3.14070 0.01089 0.00118 -3.14047 -0.98044 1.12760 -3.10912 1.15296 -3.02219 -0.97573 -3.08008 -0.97204 1.07442 0.98704 3.12187 -1.11210 3.07938 -1.06899 0.98023 -1.15610 0.97872 3.02793 0.94220 3.07798 -1.15244 -1.16320 0.97258 3.02535 3.05603 -1.09138 0.96139 -0.94779 -3.08471 1.14817 -3.06866 1.07761 -0.97269 1.14319 -0.99373 -3.04404 0.43283 -2.74775 2.62579 -0.55479 -1.65257 1.45004 3.13171 0.01903 0.02837 -3.08431 0.02183 -3.10722 3.12518 -0.00387 -3.13213 -0.03042 -0.02124 3.08047 3.13693 0.00740 -0.01788 3.13578 3.11213 -0.03839 0.00800 3.14066 0.01569 -3.11697 -3.13789 0.01264 0.00199 3.13220 -3.10668 0.02353 -3.12525 -0.01513 -0.02138 3.08873 3.12359 -0.01539 -0.00587 3.13833 -0.01394 3.13249 3.12486 -0.01190 0.00810 -3.13678 -3.13080 0.00751 -3.14101 0.00142 0.03039 -3.11036 -3.12406 0.01256 0.01660 -3.12997 0.00276 3.14081 -3.13551 0.00255 -0.00794 3.13371 3.13713 -0.00440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000022 0.004246 0.000834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.090836e-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 R54 R55 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 17 18 18 19 20 20 21 21 22 23 24 24 25 25 26 27 27 27 14 44 22 27 6 7 11 15 18 43 19 26 8 28 29 9 30 31 10 32 33 10 34 35 36 37 12 38 39 13 14 15 40 16 17 17 41 42 19 21 20 23 24 22 45 23 46 25 47 26 48 49 50 51 52 1.4158 0.9889 1.4045 1.464 1.4865 1.4836 1.4819 1.4143 1.3879 1.0322 1.3797 1.349 1.5423 1.1231 1.1052 1.5429 1.1066 1.1233 1.546 1.1073 1.1074 1.5461 1.1074 1.1073 1.1067 1.1103 1.5261 1.1161 1.109 1.4106 1.4176 1.4199 1.0922 1.4142 1.4222 1.4079 1.0981 1.0962 1.4615 1.4042 1.4424 1.4303 1.434 1.4285 1.0898 1.4026 1.0935 1.3989 1.0964 1.428 1.0945 1.0958 1.1074 1.1074 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 A93 A94 A95 A96 14 22 6 6 7 15 15 18 19 3 3 3 8 8 28 3 3 3 9 9 30 6 6 6 10 10 32 7 7 7 10 10 34 8 8 8 9 9 36 3 3 3 12 12 38 11 11 13 12 12 15 1 1 12 4 4 13 14 14 17 15 15 16 4 4 19 5 5 18 19 19 23 18 18 22 2 2 21 20 20 22 20 20 25 24 24 26 5 5 25 2 2 2 50 50 51 1 2 3 3 3 4 4 4 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 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 44 27 7 11 11 18 43 43 26 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 10 34 35 34 35 35 9 36 37 36 37 37 12 38 39 38 39 39 13 14 14 15 40 40 12 16 16 13 17 17 17 41 41 16 42 42 19 21 21 18 20 20 23 24 24 22 45 45 21 23 23 22 46 46 25 47 47 26 48 48 25 49 49 50 51 52 51 52 52 110.3911 117.5113 111.6378 112.1701 112.6613 131.3113 117.8875 110.8011 118.5694 111.2795 110.5336 108.3077 109.1422 110.3836 107.1067 110.9166 108.3355 111.3074 110.056 108.8824 107.2733 110.5548 109.3657 109.2052 109.6108 110.6503 107.3895 110.7687 109.3714 108.6716 110.7299 109.4542 107.771 110.0687 110.5995 109.3677 110.4875 109.2395 107.0136 112.795 112.5172 107.816 108.9196 108.6148 105.8741 120.6259 120.6264 118.712 121.7452 116.0389 122.1956 117.1583 122.3842 120.4534 123.778 117.731 118.455 120.172 120.2426 119.5817 120.4335 119.7466 119.8179 114.2866 127.3235 118.3597 116.8417 123.1578 119.9974 120.3306 116.3937 123.2755 120.4432 122.5021 117.0316 113.0391 124.3688 122.5921 118.2581 119.4479 122.2935 120.1193 119.2255 120.6549 119.1439 121.1997 119.6561 122.6104 116.6486 120.741 111.2266 111.2046 105.2129 109.5774 109.775 109.7599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 D133 D134 D135 D136 D137 D138 44 44 27 27 22 22 22 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 18 18 43 43 15 15 43 43 26 26 19 19 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 3 3 38 38 39 39 11 11 14 14 11 11 13 13 12 12 40 40 1 1 12 12 4 4 13 13 14 14 41 41 4 4 21 21 4 4 19 19 5 5 18 18 19 19 24 24 19 19 23 23 18 18 45 45 2 2 21 21 20 20 47 47 24 24 48 1 1 2 2 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 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 14 14 22 22 27 27 27 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 18 18 18 18 19 19 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 12 16 21 23 50 51 52 8 28 29 8 28 29 9 30 31 9 30 31 12 38 39 12 38 39 13 17 13 17 19 21 19 21 18 20 25 49 10 32 33 10 32 33 10 32 33 10 34 35 10 34 35 10 34 35 9 36 37 9 36 37 9 36 37 8 36 37 8 36 37 8 36 37 13 14 13 14 13 14 15 40 15 40 1 16 1 16 4 17 4 17 17 41 17 41 16 42 16 42 15 42 15 42 5 20 5 20 22 45 22 45 23 24 23 24 22 46 22 46 25 47 25 47 2 23 2 23 20 46 20 46 26 48 26 48 5 49 5 177.3897 -3.3435 -179.6217 0.3387 60.8115 -61.618 179.6116 58.6308 -62.8127 -179.8637 -173.8356 64.7208 -52.3301 -58.6252 -179.5178 62.7706 174.1062 53.2136 -64.498 75.4319 -48.2761 -164.6509 -157.5822 78.7098 -37.6651 -24.5506 157.6701 155.5147 -22.2646 176.0299 -6.0172 -4.0319 173.9211 179.9704 0.62 0.0599 -179.9172 -56.174 64.6061 -178.1427 66.0777 -173.1423 -55.891 -176.4614 -55.6814 61.5698 56.5476 178.8656 -63.7269 176.4185 -61.2636 56.144 -66.2624 56.0555 173.4631 53.9874 176.3581 -66.0314 -66.6465 55.7241 173.3347 175.1025 -62.5268 55.0838 -54.304 -176.7408 65.7923 -175.826 61.7372 -55.7296 65.5029 -56.9339 -174.4008 24.7956 -157.4053 150.4699 -31.7311 -94.6604 83.1387 179.4796 1.0855 1.639 -176.7551 1.2238 -178.058 179.0643 -0.2174 -179.5284 -1.7642 -1.2335 176.5307 179.718 0.4192 -1.0388 179.6624 178.3697 -2.1489 0.4691 179.9505 0.9054 -178.5756 -179.7911 0.7279 0.1401 179.5122 -178.0101 1.362 -179.109 -0.9083 -1.2294 176.9713 178.977 -0.8734 -0.3538 179.7958 -0.7876 179.4709 179.0521 -0.6894 0.4617 -179.7232 -179.3838 0.4313 -179.9595 0.0792 1.744 -178.2173 -179.0067 0.727 0.9501 -179.3161 0.1496 179.9575 -179.6628 0.145 -0.4412 179.535 179.7479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.02119 0.06370 0.07230 0.07123 -0.01985 -0.18684 0.11451 -0.12350 0.01532 -0.06661 -0.00996 0.06247 -0.01731 0.01306 0.09022 -0.14219 -0.06948 -0.00038 0.03309 -0.05287 0.00412 -0.02032 -0.03300 0.11031 0.15374 0.01517 -1.03357 0.01279 0.02232 -0.18003 -0.33242 -0.15020 -0.16278 -0.03425 -0.07715 0.14377 0.51361 -0.01260 -0.12697 -0.08052 -0.48942 0.38766 -0.11553 0.02020 0.10964 0.07400 -0.03339 -0.09198 -0.00573 0.05126 -0.24462 0.07276 0.11001 0.10299 -0.07410 -0.00166 -0.02251 0.21885 0.00557 -0.00074 0.00332 0.00259 0.02069 0.00080 -0.00294 -0.00455 -0.00144 -0.00221 -0.00341 -0.00271 -0.00212 0.00435 0.00085 -0.00165 -0.00046 -0.00211 0.00125 0.00474 -0.00130 0.00243 0.00082 0.00063 -0.00038 -0.00013 0.01054 0.00001 0.00010 0.00007 0.00001 0.00005 0.00006 0.00002 0.00248 0.00082 0.00007 0.00034 0.00014 0.00165 0.00060 0.00012 0.00040 -0.00002 0.00003 0.00017 0.00030 -0.00002 -0.00008 -0.00141 0.00029 0.00014 -0.00003 -0.00015 -0.00532 -0.00025 -0.00509 0.00162 -0.00033 -0.00006 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0.64367 0.11804 0.27967 -0.19352 -1.23942 0.24667 0.37479 0.04221 1.18662 -0.82119 0.16662 -0.05854 -0.06951 0.00003 0.08800 0.00199 -0.00579 -0.17374 0.47132 -0.15002 -0.19211 0.01366 0.13740 -0.02837 0.02176 -0.31553 -0.04029 0.01012 -0.02562 -0.01736 -0.12003 -0.00192 0.02846 0.03376 0.00575 0.01330 0.00974 0.02094 0.00723 -0.01518 -0.00674 -0.00121 -0.00317 0.01568 -0.04068 -0.04281 0.03337 -0.06087 -0.00049 -0.00239 -0.00403 -0.00053 -0.00622 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.1228 -1.0138 -1.1617 1.5468 -141.1491 -132.4162 -161.0793 13.2966 -4.6331 -4.1957 3.7324 12.4654 -16.1978 13.2966 -4.6331 -4.1957 -120.7600 48.0007 -9.7659 0.7460 16.9433 3.8861 6.7310 13.3839 -51.4741 -33.2489 -8968.8172 -4403.8767 -792.2178 237.3074 -187.2658 440.1000 -64.8486 74.2616 38.5678 -2147.9795 -1756.3739 -918.6925 -52.3955 -86.9514 57.9275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.2542999999998 AuxInfo=1/0/N:27,10,8,9,25,24,17,16,26,6,7,13,23,21,11,20,12,15,22,18,14,19,5,4,3,1,2/E:(3,4)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:52OONNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s11;s12;s1s12;s4s13;s14;s15s16;s4;s5s18;s19;s18;s2s21;s20s22;s20;s24;s5s25;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s4;s1;s21;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2380507 0.1247013 0.0856498 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= 311 311 311 311 311 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 18778 LenP2D= 57050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.98D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 311 311 311 311 311 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1166.08344279025 -1166.23228439093 -0.148841600680 -1166.43696009319 -0.204675702259 -1166.43121068392 0.005749409268 -1166.48297476179 -0.051764077866 -1166.48843181961 -0.005457057821 -1166.48863523394 -0.000203414334 -1166.48868420509 -0.000048971146 -1166.48869350857 -0.000009303485 -1166.48874336021 -0.000049851635 -1166.48876156880 -0.000018208594 -1166.48876035308 0.000001215724 -1166.48876182449 -0.000001471418 -1166.48876184198 -0.000000017482 -1166.48876184264 -0.000000000661 -1166.48876184271 -0.000000000074 -1166.48876184274 -0.000000000032 -1166.48876184 17 1.161413040451e+03 -7.569240143395e+03 2.815387521556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 939524096 MDV= 939313763 LenX= 939313763 LenY= 939210922 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. -4.83268757e-02 -3.98879014e-01 -4.57065251e-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 49 50 51 52 8 8 7 7 7 6 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 1 1 0.024596140 0.005866543 -0.003436147 0.008545428 -0.006496120 -0.004202305 0.017190387 0.003002120 -0.000352523 0.005914976 0.002630354 -0.000051563 0.020038009 0.003420945 -0.003835611 -0.012230169 0.003254676 0.004632949 -0.013653103 0.002538208 0.004179459 -0.006896392 0.000302243 -0.002522630 0.000983173 -0.002100773 0.006211849 -0.000722595 -0.005054627 -0.001075121 -0.001787758 -0.006534601 0.005346674 0.005025809 0.005765014 -0.003661566 -0.007684477 -0.005913484 0.004220733 -0.004488780 -0.005548322 0.003440373 -0.017843266 -0.001836463 0.003003628 -0.000959238 0.001596993 0.000664184 -0.003614312 0.003240955 -0.001065138 -0.010774592 0.015484522 0.006250128 0.007840001 0.011079585 0.001213914 -0.008176199 -0.005862182 0.000046877 0.000254378 -0.002221924 -0.000812519 0.008741212 0.009433551 -0.001212244 -0.005324767 -0.000863570 0.001604960 0.011766338 -0.013587354 -0.005442698 -0.007623028 0.018613594 0.005529843 -0.014721049 -0.000775878 0.003120522 0.012103107 0.000918353 -0.002874710 0.006417086 0.000295065 0.000572345 0.002684351 -0.001687871 0.002221837 0.000094841 0.000191688 -0.002741365 0.004412349 0.000251453 -0.004056270 0.005246832 0.000688854 -0.000829584 0.001056993 -0.000335644 -0.002713960 0.002303475 -0.001250326 0.001191892 0.000754784 0.001764811 -0.001186829 -0.000719909 -0.001664451 0.000187650 0.002820421 0.000833696 -0.000600120 -0.001482029 -0.001537833 0.000161762 -0.000011949 -0.004093405 -0.002835177 0.003028659 0.002915921 -0.002017818 0.002789543 0.006256318 -0.003770597 -0.004238741 0.001271482 -0.001633017 -0.005785734 -0.006358605 -0.000806737 0.000490173 0.000686146 -0.000654278 -0.000819055 -0.000425182 -0.000100854 -0.003913058 -0.008096644 -0.000500559 -0.002722158 -0.004230411 -0.000221975 -0.004785775 -0.000025755 0.001122956 -0.000067483 0.001137534 0.000198092 -0.006767856 -0.003695212 -0.004462845 -0.004460194 -0.005628549 0.005372649 -0.002824796 -0.007615438 -0.000818515 0.024596140 0.005962107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1166.50147705793 -1166.50153347527 -0.000056417340 -1166.50153264072 0.000000834553 -1166.50153382954 -0.000001188822 -1166.50153388304 -0.000000053496 -1166.50153390238 -0.000000019347 -1166.50153390377 -0.000000001382 -1166.50153390396 -0.000000000192 -1166.50153390400 -0.000000000040 -1166.50153390 9 1.160694919980e+03 -7.479461677531e+03 2.770785810910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 939524096 MDV= 939313763 LenX= 939313763 LenY= 939210922 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792784 -18.786176 -14.014607 -14.001030 -13.977061 -9.965038 -9.954904 -9.950362 -9.949572 -9.938976 -9.937369 -9.933852 -9.923800 -9.919100 -9.913899 -9.911111 -9.906475 -9.905094 -9.904315 -9.902048 -9.900979 -9.895840 -9.893966 -9.888942 -9.881080 -9.880410 -9.876990 -0.967820 -0.961335 -0.878801 -0.850866 -0.831082 -0.771835 -0.760726 -0.728255 -0.712001 -0.690917 -0.683998 -0.674096 -0.666163 -0.647325 -0.639547 -0.610173 -0.582616 -0.570393 -0.566576 -0.550780 -0.547781 -0.531556 -0.521125 -0.488040 -0.483156 -0.480193 -0.475956 -0.469343 -0.451058 -0.440851 -0.426856 -0.417140 -0.412418 -0.407402 -0.403190 -0.400479 -0.388701 -0.385707 -0.380854 -0.378165 -0.372532 -0.368090 -0.367081 -0.359302 -0.354151 -0.351956 -0.345479 -0.341947 -0.333693 -0.328585 -0.327138 -0.323588 -0.316477 -0.311489 -0.306532 -0.290851 -0.289238 -0.282128 -0.279736 -0.268928 -0.267706 -0.261239 -0.259748 -0.241350 -0.215383 -0.213779 -0.205568 -0.191295 -0.154683 -0.153381 -0.075260 -0.041933 -0.032008 -0.020649 0.012079 0.035707 0.042782 0.049646 0.082179 0.087063 0.091657 0.092613 0.104200 0.107212 0.111465 0.114814 0.115352 0.122593 0.127462 0.128597 0.133007 0.134813 0.137581 0.144115 0.151798 0.157171 0.164433 0.168087 0.168717 0.169312 0.173518 0.180308 0.182242 0.183962 0.188266 0.190595 0.197500 0.203060 0.207930 0.210112 0.210552 0.213797 0.221816 0.224875 0.226760 0.227925 0.232307 0.236994 0.247179 0.248262 0.256637 0.259340 0.260633 0.263714 0.267233 0.272498 0.282686 0.283686 0.288815 0.296288 0.299970 0.302678 0.305570 0.314180 0.316593 0.318325 0.326891 0.330502 0.331858 0.338236 0.342660 0.345218 0.350291 0.357600 0.361199 0.365495 0.367918 0.370817 0.378996 0.382474 0.383240 0.385062 0.388726 0.391426 0.398163 0.402999 0.408330 0.410395 0.413363 0.415143 0.419177 0.420870 0.428771 0.439158 0.442810 0.444991 0.452162 0.455876 0.463560 0.469298 0.480730 0.486749 0.490525 0.496181 0.502884 0.509332 0.514292 0.522798 0.532378 0.539135 0.548786 0.559188 0.573457 0.582524 0.589699 0.592255 0.609478 0.613127 0.628051 0.631660 0.650942 0.656187 0.670671 0.676108 0.694063 0.707621 0.711859 0.716981 0.719923 0.732871 0.743212 0.757689 0.765881 0.774907 0.791541 0.795114 0.815459 0.834559 0.855754 0.862134 0.864247 0.872832 0.879123 0.893610 0.903949 0.925938 0.932841 0.938527 0.955306 0.956406 0.973336 0.982118 0.996666 0.997493 1.005844 1.013084 1.020988 1.032474 1.045024 1.048234 1.054371 1.065200 1.082077 1.095315 1.100467 1.116844 1.126300 1.128769 1.141192 1.152801 1.154088 1.164516 1.169335 1.181275 1.189146 1.206199 1.217102 1.224095 1.236288 1.261309 1.271162 1.282257 1.292604 1.339882 1.360420 1.383620 1.414234 1.430706 1.454814 1.469289 1.484598 1.507645 1.548604 1.604566 1.740540 1.821920 22.285878 22.337498 22.465664 22.506157 22.514609 22.550883 22.559538 22.582391 22.595907 22.600905 22.611825 22.630441 22.659552 22.682847 22.686777 22.697357 22.709884 22.724759 22.728921 22.746785 22.803262 22.812859 31.539905 31.564741 31.569279 41.526840 41.566736 29.116313 29.117107 22.044628 22.045769 22.049056 15.956332 15.955709 15.958241 15.955133 15.956465 15.952386 15.955533 15.953495 15.954566 15.955267 15.957041 15.958450 15.954617 15.953953 15.958203 15.954748 15.953352 15.952655 15.952531 15.958632 15.957632 15.957449 2.539123 2.576782 1.804196 1.894316 1.693888 1.597006 1.619914 1.658458 1.428700 1.707543 1.627144 1.696421 1.441988 1.718897 1.658308 1.556451 1.610878 1.529521 1.664351 1.511143 1.478226 1.559252 1.526168 1.619116 1.439779 1.384189 1.273155 1.387463 1.480154 1.294449 1.259644 1.485785 1.159138 1.407175 1.277364 1.246689 1.146028 1.332643 1.163453 1.259696 1.167782 1.253534 1.236846 1.352632 1.359985 1.226643 1.394891 1.408976 1.382384 1.288378 1.493309 1.492161 1.350103 1.491849 1.677964 1.337209 1.586329 1.936613 1.354369 1.226149 1.474989 1.365188 1.399135 1.435327 1.320820 1.724449 1.571580 1.652519 1.662761 1.612727 1.614345 1.520454 1.390146 1.633700 1.790614 1.493841 1.843100 1.748258 1.281745 1.217734 1.535919 1.351741 1.382036 1.114976 1.304189 1.491986 1.291936 1.193489 1.217176 1.243154 1.429247 1.564308 1.362243 1.509546 1.165500 1.683812 1.355249 1.386697 1.296233 1.356742 1.590731 1.716672 1.967750 1.546574 1.600657 1.432470 1.500121 1.439898 1.484111 1.280129 1.349802 1.353616 1.335404 1.410289 1.269584 1.246689 1.193745 1.541752 1.558298 1.337163 1.502676 1.537428 1.714370 1.521214 1.356689 1.373306 1.284373 1.401269 1.382016 1.721331 1.513605 1.883132 1.296630 1.578271 1.569743 1.654589 1.895608 1.534410 1.642498 1.706245 1.686646 1.510064 1.472247 1.627468 1.903986 1.620946 1.779638 1.901753 2.007128 1.627729 1.901764 1.782253 2.106486 2.055932 1.680101 2.332858 2.283753 1.720579 1.846480 1.929480 1.642300 1.860638 2.012356 1.838354 2.020115 2.381609 1.738552 2.248583 2.234888 2.173102 2.124562 2.004152 1.938473 2.114685 2.552185 2.143277 2.063441 1.916056 1.998367 1.888730 2.533797 2.217754 2.224030 2.280765 2.392146 2.245456 2.821238 2.420670 2.874769 2.342508 2.643392 2.870502 2.159520 2.214855 2.249976 2.499820 2.449725 2.342407 2.327074 2.443030 2.446639 2.521060 2.122224 2.180055 2.443938 2.335390 2.431006 2.463531 2.472988 2.917527 2.814094 2.548376 3.054084 2.641253 2.663198 2.694251 2.712494 2.936959 2.927192 2.930550 2.781236 2.953803 2.772564 2.856008 2.704470 2.680895 2.823684 2.837785 2.828148 2.659665 2.810964 2.918905 2.674669 2.770165 2.778013 2.778155 2.782020 2.804002 2.756844 2.871383 2.778364 2.809105 2.832505 2.750394 2.827483 2.871004 2.851253 2.824937 2.777855 2.868071 2.844623 2.845476 2.926893 2.855071 2.807692 2.875900 3.028288 2.994075 2.979727 2.928564 3.467466 3.287965 4.013018 3.961245 5.040949 5.382138 57.410979 57.408157 57.407998 57.410243 57.391395 57.405627 57.409303 57.404986 57.405052 57.411357 57.397352 57.409352 57.404105 57.384169 57.381867 57.397805 57.391470 57.397659 57.396110 57.394263 57.382455 57.386962 80.070931 80.071139 80.070077 105.845387 105.840902 1.160694919980D+03 PT8819.500S 2018-03-22T14:18:15.000+01:00 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13225 0.85949 0.94459 0.88994 1.07273 1.14901 1.25308 0.31955 0.35624 0.45892 1.13228 0.85937 0.94181 0.90170 1.18045 0.98401 1.28679 0.38065 0.14355 0.45937 1.15952 0.83073 0.83780 0.78919 1.15312 0.88231 0.93783 0.35814 0.07675 0.07723 1.15903 0.83122 0.80997 0.76509 0.96537 0.98282 1.18959 0.14484 0.18664 0.47660 1.15968 0.83039 0.88036 0.73646 0.99922 1.10167 0.84600 -0.00763 0.22002 0.26055 1.17434 0.81418 0.73001 0.63781 0.92666 0.90114 0.79896 0.21210 0.09298 0.08488 1.17435 0.81420 0.73214 0.62646 0.87683 0.85983 0.88690 0.16521 0.06194 0.15966 1.17426 0.81418 0.72162 0.63428 0.91288 0.85391 0.90421 0.17124 0.04935 0.17270 1.17428 0.81421 0.72400 0.62032 0.91311 0.87005 0.88093 0.18134 0.08536 0.13034 1.17428 0.81426 0.72419 0.60499 0.90374 0.89365 0.86578 0.17816 0.17324 0.07188 1.17429 0.81411 0.72720 0.68334 0.90898 0.79753 0.94234 0.17173 0.04395 0.23033 1.17432 0.81385 0.75265 0.39434 0.92639 0.87462 0.81440 -0.14534 -0.07333 0.12353 1.17430 0.81386 0.74753 0.57273 0.91804 0.91399 0.81104 0.11364 0.23997 0.23202 1.17437 0.81384 0.76920 0.35380 0.76685 0.93103 0.86194 0.02820 0.06517 0.15538 1.17433 0.81407 0.75707 0.32509 0.82405 0.91663 0.85171 -0.08461 -0.10295 0.04771 1.17428 0.81409 0.74380 0.52292 0.92069 0.89481 0.84203 0.06230 0.16723 0.24590 1.17433 0.81405 0.74811 0.55380 0.92738 0.89506 0.81433 0.16839 0.15433 0.20529 1.17438 0.81390 0.76568 0.30724 0.91089 0.86636 0.80135 -0.11697 -0.06316 0.14417 1.17427 0.81378 0.75022 0.45936 0.90036 0.87916 0.82736 0.09296 0.17858 0.22059 1.17432 0.81381 0.75716 0.40405 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13230 0.85945 0.94690 0.90015 1.07031 1.09077 1.29261 0.34743 0.29563 0.50588 1.13233 0.85935 0.94469 0.90611 1.16726 0.96036 1.30073 0.37578 0.14809 0.47448 1.15940 0.83087 0.82867 0.76321 1.18012 0.89312 0.93760 0.37559 0.06728 0.06351 1.15903 0.83121 0.81254 0.76561 0.97789 0.98696 1.17719 0.13765 0.17913 0.47244 1.15968 0.83039 0.87799 0.75366 1.02175 1.07330 0.84752 0.04593 0.16446 0.29408 1.17434 0.81420 0.73034 0.63361 0.92539 0.90205 0.80016 0.21353 0.09339 0.08308 1.17435 0.81421 0.73192 0.62615 0.87598 0.86093 0.88681 0.16585 0.06335 0.15638 1.17428 0.81420 0.72250 0.63384 0.90561 0.85288 0.90338 0.17876 0.05115 0.16700 1.17429 0.81422 0.72374 0.62468 0.91659 0.86526 0.87662 0.18726 0.08397 0.12468 1.17431 0.81428 0.72408 0.61293 0.90030 0.89315 0.85855 0.17134 0.17741 0.07018 1.17428 0.81412 0.72799 0.67691 0.90661 0.79768 0.94616 0.16364 0.04154 0.22064 1.17435 0.81388 0.75157 0.41661 0.91709 0.88609 0.79329 -0.14724 -0.13522 0.18902 1.17429 0.81388 0.74454 0.58863 0.90303 0.94358 0.79339 0.10447 0.20592 0.24365 1.17441 0.81388 0.76478 0.38518 0.76008 0.93383 0.84613 0.03042 0.03224 0.19169 1.17434 0.81409 0.75895 0.31126 0.83142 0.92560 0.82890 -0.07441 -0.19952 0.13402 1.17432 0.81412 0.74393 0.53179 0.91035 0.90754 0.81717 0.04903 0.14862 0.26743 1.17434 0.81409 0.74613 0.56485 0.92122 0.90205 0.80275 0.17623 0.12446 0.23932 1.17436 0.81393 0.76400 0.30986 0.90703 0.87802 0.79604 -0.12424 -0.09265 0.17672 1.17428 0.81378 0.75078 0.47175 0.91046 0.87198 0.81879 0.10821 0.12845 0.23173 1.17434 0.81384 0.75654 0.41723 0.91925 0.91854 0.77303 -0.18193 -0.33408 0.19165 1.17422 0.81401 0.73974 0.57993 0.94334 0.88759 0.83246 0.16784 0.09839 0.26211 1.17448 0.81387 0.77545 0.33880 0.91780 0.80900 0.79516 -0.06858 -0.08819 0.19635 1.17421 0.81409 0.73356 0.56922 0.89955 0.91488 0.85424 0.21423 0.14412 0.30913 1.17440 0.81403 0.75571 0.54141 0.91817 0.94055 0.74819 0.07235 0.14148 0.23588 1.17439 0.81416 0.75513 0.51220 0.93797 0.91215 0.76487 0.14494 -0.07701 0.24625 1.17440 0.81419 0.76625 0.49824 0.86797 0.95411 0.76697 0.15024 0.17166 0.22674 1.17435 0.81431 0.74839 0.68711 0.91809 0.75245 0.96498 0.18500 0.10144 0.18869 0.51058 0.31439 0.51695 0.25466 0.51730 0.27331 0.51077 0.32401 0.51147 0.26225 0.51392 0.29745 0.51408 0.29895 0.51191 0.28136 0.51576 0.27498 0.51316 0.30130 0.50916 0.26223 0.51161 0.26377 0.50979 0.20086 0.51376 0.27192 0.51495 0.24825 0.47698 0.18077 0.48547 0.16123 0.51088 0.21918 0.51419 0.24029 0.51571 0.24320 0.51407 0.25959 0.51725 0.24167 0.51159 0.26608 0.51172 0.26619 0.51306 0.24327 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 51 52 O O N N N C 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 H H -0.441419 -0.269167 -0.099376 -0.499644 -0.068770 -0.370074 -0.355922 -0.403603 -0.391316 -0.396518 -0.469582 0.340559 -0.515387 0.067360 0.495344 -0.364291 -0.465445 0.396932 -0.280205 0.551589 -0.499632 0.335856 -0.627227 -0.342166 -0.185057 -0.390764 -0.534807 0.175036 0.228384 0.209389 0.165214 0.226277 0.188628 0.186969 0.206732 0.209251 0.185544 0.228606 0.224625 0.289349 0.214321 0.236804 0.342252 0.353306 0.269938 0.245517 0.241089 0.226342 0.241078 0.222330 0.222086 0.243665 0.00000 -5.27728737e-01 -3.93696315e-01 -2.75694016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3414 -1.0007 -0.7007 1.8143 -138.2666 -129.3986 -164.3878 11.4227 -2.1455 -2.8388 5.7511 14.6191 -20.3702 11.4227 -2.1455 -2.8388 -157.2749 58.4463 -8.8708 -6.6697 11.5757 2.7146 6.7226 4.7440 -37.2471 -22.4718 -9636.5282 -4540.9454 -577.2719 147.3949 -196.1838 553.6114 -89.5528 -41.5693 -8.7725 -2259.5937 -1911.2159 -1012.4068 -36.8956 -85.1472 29.0542 0 -1166.5015339 7.52E-9 3.609E-5 4.2758079,10.8689203,-15.1447281,8.492504,-1.5950931,-2.1105838 C01 [X(C22H25N3O2)] -0.5277287 -0.3936963 -0.275694 @ 0.000047592 -0.000047268 -0.000001421 0.000032810 -0.000010489 -0.000011653 -0.000063134 0.000055740 -0.000030684 0.000128498 0.000033841 -0.000046523 0.000030804 0.000006948 -0.000009157 -0.000023435 -0.000056784 -0.000054189 0.000029121 -0.000122180 0.000083168 0.000000327 -0.000021862 -0.000020460 0.000016687 -0.000009442 0.000015642 0.000003082 -0.000038094 -0.000002410 -0.000021617 0.000104546 0.000095154 -0.000027704 0.000005285 -0.000053796 0.000056831 0.000024083 -0.000043544 -0.000125014 -0.000000025 0.000019792 -0.000054113 0.000000716 -0.000060352 0.000005409 -0.000052043 0.000010678 0.000032515 0.000025649 0.000010291 -0.000018741 0.000050998 0.000074426 0.000024893 -0.000036888 0.000028829 -0.000007062 -0.000064662 -0.000024635 -0.000078250 -0.000136292 -0.000029771 0.000019656 0.000091816 0.000007940 -0.000027061 0.000039758 0.000025847 0.000001016 0.000009142 -0.000000234 0.000045057 0.000000695 0.000010476 -0.000067231 -0.000024331 -0.000032829 -0.000020490 -0.000025921 0.000003450 0.000019689 0.000012592 0.000015040 -0.000009462 0.000013373 -0.000014722 0.000004197 -0.000007877 0.000001481 0.000007191 0.000010327 -0.000014343 -0.000003815 0.000005900 0.000004970 0.000010466 0.000005455 0.000023605 0.000001585 0.000018366 -0.000010920 -0.000002705 0.000009625 -0.000012703 -0.000003232 0.000019926 0.000006359 -0.000003819 0.000014442 0.000002343 0.000001106 -0.000014414 0.000000790 0.000042281 0.000011844 -0.000020046 -0.000004713 -0.000010324 0.000010948 -0.000002160 -0.000010712 0.000000791 0.000012895 -0.000016112 0.000000065 -0.000054926 0.000011291 0.000024383 -0.000013920 0.000027559 0.000002708 0.000017731 0.000027588 0.000015089 0.000007741 0.000018809 -0.000007918 0.000000682 0.000021887 -0.000001642 0.000013893 -0.000003809 -0.000006533 0.000005570 -0.000004626 0.000010487 0.000010434 0.000004044 0.000018806 0.000001707 0.000013351 -0.000016180 0.000001138 0.000018561 0.000003106 338.2542999999998 AuxInfo=1/0/N:27,10,8,9,25,24,17,16,26,6,7,13,23,21,11,20,12,15,22,18,14,19,5,4,3,1,2/E:(3,4)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:52OONNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s11;s12;s1s12;s4s13;s14;s15s16;s4;s5s18;s19;s18;s2s21;s20s22;s20;s24;s5s25;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s4;s1;s21;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000279594 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H25N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.2542999999998 0 1 AuxInfo=1/0/N:27,10,8,9,25,24,17,16,26,6,7,13,23,21,11,20,12,15,22,18,14,19,5,4,3,1,2/E:(3,4)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:52OONNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s11;s12;s1s12;s4s13;s14;s15s16;s4;s5s18;s19;s18;s2s21;s20s22;s20;s24;s5s25;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s4;s1;s21;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18115.inp" -scrdir="/scratch/" chk=000279594-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 000279594 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 16 16 14 14 14 12 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 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 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 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| 0.000156 0.000038 0.031127 0.008914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.324062e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2381.4793843559 320 748 320 97 97 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 52 52 52 1.00e+00 60 F C22H25N3O2 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 0 0 338.2542999999998 AuxInfo=1/0/N:27,10,8,9,25,24,17,16,26,6,7,13,23,21,11,20,12,15,22,18,14,19,5,4,3,1,2/E:(3,4)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:52OONNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s11;s12;s1s12;s4s13;s14;s15s16;s4;s5s18;s19;s18;s2s21;s20s22;s20;s24;s5s25;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s4;s1;s21;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2380507 0.1247013 0.0856498 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= 22578 NPrTT= 115123 LenC2= 18778 LenP2D= 57050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.98D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 311 311 311 311 311 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1166.11451986618 -1166.25630520806 -0.141785341877 -1166.44596505674 -0.189659848684 -1166.43532993884 0.010635117898 -1166.49541763654 -0.060087697696 -1166.50132009674 -0.005902460208 -1166.50154831074 -0.000228213999 -1166.50160469624 -0.000056385495 -1166.50161511482 -0.000010418585 -1166.50151326252 0.000101852302 -1166.50153499067 -0.000021728152 -1166.50153315368 0.000001836990 -1166.50153533353 -0.000002179848 -1166.50153538715 -0.000000053621 -1166.50153538796 -0.000000000809 -1166.50153538818 -0.000000000216 -1166.50153538817 0.000000000003 -1166.50153539 17 1.160694880110e+03 -7.479461510742e+03 2.770785710888e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330226 IEndB= 330226 NGot= 939524096 MDV= 939313231 LenX= 939313231 LenY= 939210390 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523252 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= 700000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 1.03D+03 1.46D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 2.69D+02 3.42D+00. 156 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 1.26D+00 7.93D-02. 156 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 5.42D-04 1.27D-03. 103 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 6.92D-08 2.28D-05. 11 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 7.00D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 3.81D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 740 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.822 15.365 339.564 12.341 1.760 150.226 732.229 22.235 665.207 35.540 1.877 250.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9986.700S 2018-03-22T15:00:09.000+01:00 -18.79278 -18.78618 -14.01461 -14.00103 -13.97707 -9.96504 -9.95490 -9.95036 -9.94957 -9.93898 -9.93737 -9.93385 -9.92380 -9.91910 -9.91390 -9.91111 -9.90648 -9.90510 -9.90432 -9.90205 -9.90098 -9.89584 -9.89396 -9.88894 -9.88108 -9.88041 -9.87699 -0.96782 -0.96133 -0.87880 -0.85087 -0.83108 -0.77183 -0.76072 -0.72826 -0.71200 -0.69092 -0.68400 -0.67410 -0.66616 -0.64732 -0.63955 -0.61017 -0.58262 -0.57039 -0.56658 -0.55078 -0.54778 -0.53156 -0.52113 -0.48804 -0.48316 -0.48019 -0.47596 -0.46934 -0.45106 -0.44085 -0.42686 -0.41714 -0.41242 -0.40740 -0.40319 -0.40048 -0.38870 -0.38571 -0.38085 -0.37816 -0.37253 -0.36809 -0.36708 -0.35930 -0.35415 -0.35196 -0.34548 -0.34195 -0.33369 -0.32859 -0.32714 -0.32359 -0.31648 -0.31149 -0.30653 -0.29085 -0.28924 -0.28213 -0.27974 -0.26893 -0.26771 -0.26124 -0.25975 -0.24135 -0.21538 -0.21378 -0.20557 -0.19130 -0.15468 -0.15338 -0.07526 -0.04193 -0.03201 -0.02065 0.01208 0.03571 0.04278 0.04965 0.08218 0.08706 0.09165 0.09261 0.10420 0.10721 0.11146 0.11481 0.11535 0.12259 0.12746 0.12860 0.13301 0.13481 0.13758 0.14411 0.15180 0.15717 0.16443 0.16809 0.16872 0.16931 0.17352 0.18031 0.18224 0.18396 0.18826 0.19060 0.19750 0.20306 0.20793 0.21011 0.21055 0.21380 0.22182 0.22487 0.22676 0.22792 0.23231 0.23700 0.24718 0.24826 0.25664 0.25934 0.26063 0.26371 0.26723 0.27250 0.28268 0.28368 0.28881 0.29629 0.29997 0.30268 0.30556 0.31418 0.31659 0.31832 0.32689 0.33050 0.33186 0.33824 0.34266 0.34523 0.35029 0.35760 0.36120 0.36550 0.36792 0.37082 0.37900 0.38247 0.38324 0.38506 0.38872 0.39143 0.39816 0.40300 0.40833 0.41039 0.41336 0.41515 0.41918 0.42086 0.42876 0.43916 0.44282 0.44498 0.45216 0.45587 0.46356 0.46930 0.48073 0.48674 0.49053 0.49618 0.50289 0.50933 0.51429 0.52279 0.53237 0.53914 0.54879 0.55919 0.57346 0.58252 0.58970 0.59225 0.60948 0.61312 0.62805 0.63166 0.65094 0.65618 0.67067 0.67611 0.69406 0.70762 0.71186 0.71698 0.71993 0.73287 0.74322 0.75769 0.76588 0.77491 0.79154 0.79511 0.81546 0.83455 0.85575 0.86213 0.86424 0.87283 0.87912 0.89361 0.90394 0.92593 0.93284 0.93852 0.95531 0.95640 0.97334 0.98212 0.99666 0.99749 1.00584 1.01308 1.02099 1.03247 1.04502 1.04823 1.05437 1.06520 1.08207 1.09531 1.10047 1.11684 1.12630 1.12877 1.14119 1.15280 1.15409 1.16452 1.16933 1.18127 1.18914 1.20619 1.21710 1.22410 1.23629 1.26131 1.27116 1.28226 1.29261 1.33988 1.36042 1.38362 1.41423 1.43070 1.45482 1.46929 1.48459 1.50764 1.54860 1.60456 1.74054 1.82192 22.28588 22.33750 22.46566 22.50616 22.51461 22.55088 22.55954 22.58239 22.59591 22.60090 22.61182 22.63044 22.65955 22.68285 22.68678 22.69736 22.70988 22.72476 22.72892 22.74679 22.80326 22.81286 31.53991 31.56474 31.56928 41.52684 41.56674 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 51 52 O O N N N C 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 H H -0.441414 -0.269172 -0.099402 -0.499631 -0.068766 -0.370092 -0.355885 -0.403551 -0.391335 -0.396539 -0.469609 0.340443 -0.515309 0.067397 0.495324 -0.364283 -0.465427 0.396896 -0.280193 0.551574 -0.499566 0.335888 -0.627261 -0.342169 -0.185053 -0.390773 -0.534825 0.175047 0.228384 0.209391 0.165206 0.226268 0.188624 0.186973 0.206734 0.209253 0.185545 0.228617 0.224645 0.289332 0.214313 0.236808 0.342249 0.353304 0.269919 0.245519 0.241088 0.226340 0.241080 0.222332 0.222092 0.243668 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 O N N N C C C C C C C C C C C C C C C C C C C C C C -0.088110 -0.269172 -0.099402 -0.157382 -0.068766 0.033339 0.018711 0.011342 0.002372 -0.001741 -0.016347 0.340443 -0.225977 0.067397 0.495324 -0.149970 -0.228619 0.396896 -0.280193 0.551574 -0.229647 0.335888 -0.381742 -0.101081 0.041287 -0.149693 0.153267 0.00000 5.24393071e-01 4.05560874e-01 -2.64664422e-01 3.99822034e+02 1.53652561e+01 3.39564452e+02 1.23405335e+01 1.75972870e+00 1.50226304e+02 -4.2850 -3.2517 -0.0010 -0.0007 -0.0004 4.4656 14.8892 27.8817 36.3931 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7027 27.8356 36.3567 42.6138 53.0118 72.1600 85.3047 113.6059 123.6949 142.3875 167.7379 176.2622 194.2142 212.9373 222.5923 226.7163 238.0351 246.3927 266.2309 305.3499 310.6493 318.0368 329.6084 362.7743 370.8322 387.7436 416.7097 433.4543 436.4595 443.9353 447.1306 482.2879 501.2653 514.7524 537.0054 553.6860 567.6170 579.5385 600.6888 617.3292 625.3898 651.0782 674.1684 712.8548 740.4957 760.9273 766.1996 770.9475 773.0736 788.5300 801.5969 804.3823 806.2203 835.5986 851.8568 856.0357 859.5953 886.5691 896.1284 909.8599 925.3372 926.8258 935.5750 958.5286 962.8813 980.3392 989.1400 995.5789 1021.4695 1046.1156 1046.8246 1068.3971 1081.5534 1091.4160 1111.4100 1112.8308 1122.3649 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4.2052 3.7318 6.5757 2.3620 5.4202 4.1907 4.1011 3.7788 1.4720 3.0726 1.4833 3.0906 2.0693 1.5533 1.7727 1.6907 1.8431 1.9221 2.2858 5.5662 2.3758 1.3674 1.4830 3.7288 1.7282 1.3185 3.0388 1.3723 1.9665 2.3642 3.7399 2.3982 2.1878 2.4568 1.4022 2.5961 2.2635 1.2614 2.6605 1.7762 1.5017 1.3410 1.7321 1.2710 1.7157 1.8974 1.3051 1.6435 1.9002 1.6696 1.4680 1.2211 1.4388 2.6059 1.5356 1.4293 2.5034 1.3009 1.5292 1.4530 1.9937 1.4710 1.4616 3.0990 1.6401 3.5184 4.2473 1.6353 2.3508 1.7350 1.1254 1.2028 1.1542 2.0514 1.0702 1.0919 1.2869 2.1345 1.3403 1.1002 3.3214 2.5933 5.5247 5.5875 5.5544 6.4576 6.9444 1.0713 1.0700 1.0682 1.0328 1.0625 1.0619 1.0616 1.0887 1.0874 1.0940 1.0894 1.1033 1.1039 1.1035 1.0878 1.0995 1.0870 1.0919 1.0960 1.0912 1.0991 1.0909 1.0906 1.0749 1.0660 0.0007 0.0018 0.0035 0.0047 0.0056 0.0126 0.0154 0.0372 0.0385 0.0521 0.0694 0.0752 0.0829 0.0835 0.1247 0.0449 0.0801 0.0815 0.1665 0.1119 0.1708 0.2201 0.0751 0.4145 0.4441 0.1645 0.3921 0.6036 0.4011 0.3751 0.3633 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