Gaussian 09 GINC-KIMIK2029 CBGUSER 000171684 EM64L-G09RevD.01 24-Sep-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 316.2255999999998 0 1 AuxInfo=1/0/N:19,16,14,12,13,25,24,8,9,15,23,22,6,7,10,17,11,21,20,18,5,4,3,2,1/E:(8,9)(13,14)/CRV:6.3,7.3,11.3,12.3,18.3,19.3,20.3,23.1/rA:57OOO1NNCCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s4;s1s10;;s12;s12;s13;s14;s2s15;s1s3s5;s16;s2;s5s20;s20;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s5;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14013.inp" -scrdir="/scratch/" chk=000171684.chk nprocshared=4 mem=7500MB #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 000171684 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R56 R57 R58 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 19 19 19 20 20 21 22 22 23 23 24 24 25 11 18 17 20 18 6 7 10 18 21 53 8 26 27 9 28 29 9 30 31 32 33 11 34 35 36 37 13 14 38 39 15 40 41 16 42 43 17 44 45 19 46 47 48 49 50 51 52 21 22 23 24 54 25 55 25 56 57 1.4324 1.3695 1.421 1.3707 1.2249 1.4625 1.4626 1.4554 1.3917 1.3969 1.0174 1.5216 1.0944 1.0977 1.5214 1.0976 1.0945 1.5257 1.0964 1.0948 1.0946 1.0963 1.5203 1.0976 1.0984 1.0952 1.0968 1.5302 1.5313 1.0971 1.0973 1.528 1.0965 1.0967 1.5293 1.0971 1.0972 1.5221 1.0971 1.0973 1.5213 1.0961 1.096 1.0977 1.096 1.0947 1.0945 1.0946 1.395 1.395 1.3949 1.3948 1.0866 1.3948 1.0807 1.3949 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 11 17 6 6 7 18 18 21 4 4 4 8 8 26 4 4 4 9 9 28 6 6 6 9 9 30 7 7 7 8 8 32 4 4 4 11 11 34 1 1 1 10 10 36 13 13 13 14 14 38 12 12 12 15 15 40 12 12 12 16 16 42 13 13 13 17 17 44 14 14 14 19 19 46 2 2 2 15 15 48 1 1 3 16 16 16 50 50 51 2 2 21 5 5 20 20 20 24 21 21 25 22 22 25 23 23 24 1 2 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 20 7 10 10 21 53 53 8 26 27 26 27 27 9 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 11 34 35 34 35 35 10 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 19 46 47 46 47 47 15 48 49 48 49 49 3 5 5 50 51 52 51 52 52 21 22 22 20 23 23 24 54 54 25 55 55 25 56 56 24 57 57 116.0382 116.8194 105.0439 112.4465 112.4421 128.5466 115.8156 115.6378 102.9651 113.0943 111.9436 110.0757 109.7355 108.8854 102.9227 111.7698 112.1886 109.6992 111.6037 108.59 105.1668 110.8938 111.4906 109.736 111.7114 107.8596 105.1496 111.5329 110.8056 111.7529 109.7493 107.866 110.6771 109.944 111.9941 108.6001 109.5579 105.9092 108.745 107.6063 109.1241 111.5264 110.4062 109.3606 113.427 109.4125 109.049 109.0299 108.957 106.7487 111.2298 109.3541 109.6073 109.7769 109.6039 107.1798 113.4265 109.1638 108.8284 109.4005 109.08 106.7222 111.6698 110.3114 110.202 109.4279 109.1899 105.8672 111.3564 109.8139 109.7618 109.1101 109.4397 107.266 108.8579 110.8268 108.9056 109.4976 110.1185 108.6267 123.5483 109.2455 127.2062 111.0224 110.2339 110.9843 108.0755 108.3266 108.0928 120.939 119.0747 119.9863 120.6574 119.3412 120.0015 120.009 120.8691 119.1195 120.0032 124.487 115.5098 119.9962 120.0128 119.9909 120.0039 120.0815 119.9146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 18 18 18 11 11 20 20 20 17 17 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 21 21 53 53 18 18 53 53 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 14 14 14 38 38 38 39 39 39 13 13 13 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 2 2 22 22 2 2 21 21 5 5 20 20 20 20 54 54 21 21 55 55 22 22 56 56 1 1 1 1 1 2 2 2 2 2 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 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 11 11 11 18 18 17 17 17 20 20 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 18 18 18 18 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 10 36 37 3 5 15 48 49 21 22 8 26 27 8 26 27 9 28 29 9 28 29 11 34 35 11 34 35 1 3 1 3 20 23 20 23 9 30 31 9 30 31 9 30 31 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 1 36 37 1 36 37 1 36 37 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 19 46 47 19 46 47 19 46 47 2 48 49 2 48 49 2 48 49 50 51 52 50 51 52 50 51 52 5 23 5 23 24 54 24 54 25 55 25 55 25 56 25 56 24 57 24 57 23 57 23 57 179.9953 59.0502 -59.515 0.0121 179.964 -150.8383 -30.3552 89.0838 119.986 -59.9977 42.1389 160.8962 -75.6575 164.7365 -76.5062 46.9401 -42.2738 75.3739 -162.3762 -164.8742 -47.2266 75.0234 61.7715 -178.2536 -60.7985 -179.9032 -59.9282 57.5269 -179.9961 -0.0465 0.0544 -179.9959 179.9947 0.0015 -0.0558 179.951 -24.882 93.6714 -146.1235 -145.7249 -27.1714 93.0337 94.4581 -146.9885 -26.7833 25.2292 146.5337 -93.2845 -93.8698 27.4347 147.6165 145.7338 -92.9617 27.2201 -0.2151 -121.3757 119.0065 -119.5437 119.2957 -0.3221 120.8818 -0.2787 -119.8966 179.2616 -62.2341 59.5669 58.4849 176.9892 -61.2098 -56.7599 61.7444 -176.4546 -179.0451 59.5429 -57.6804 58.9854 -62.4266 -179.6499 -57.433 -178.845 63.9317 176.9609 -60.7746 55.3506 -60.8567 61.4077 177.533 55.2974 177.5619 -66.3129 -178.2944 59.7868 -56.7547 -57.1298 -179.0485 64.41 60.3389 -61.5799 -178.1214 -177.0584 -56.0928 61.5962 60.8087 -178.2257 -60.5368 -55.5889 65.3767 -176.9343 179.3633 58.0645 -61.3122 -58.2103 -179.5091 61.1141 57.24 -64.0588 176.5644 60.4342 -179.8358 -60.1088 -60.9425 58.7874 178.5144 -178.0327 -58.3028 61.4243 0.0118 -179.9951 179.9954 -0.0115 -179.995 -0.5621 0.0212 179.454 179.9953 0.0018 0.0021 -179.9914 -0.0214 179.8673 -179.4642 0.4245 -0.0024 -179.9704 179.9917 0.0237 0.012 179.9802 -179.8767 0.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 325 342 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 16451 LenP2D= 48035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.64D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 325 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00172 0.00280 0.00310 0.00350 0.00368 0.00377 0.00407 0.00479 0.00492 0.00568 0.00765 0.01442 0.01748 0.01779 0.01878 0.01926 0.02035 0.02057 0.02143 0.02154 0.02157 0.02159 0.02161 0.02219 0.02255 0.02548 0.02884 0.03466 0.03479 0.03535 0.03547 0.03557 0.03687 0.04607 0.04724 0.04812 0.04818 0.04843 0.04867 0.04884 0.05142 0.05197 0.05462 0.05531 0.05537 0.05560 0.05609 0.05636 0.05716 0.05737 0.05914 0.06125 0.06304 0.07029 0.07208 0.07977 0.08272 0.08336 0.08382 0.08434 0.08439 0.08497 0.08508 0.09177 0.09373 0.09772 0.11233 0.11259 0.11510 0.12097 0.12170 0.12231 0.12268 0.12277 0.12299 0.13291 0.14070 0.14743 0.15426 0.15745 0.15966 0.15999 0.16002 0.16014 0.16028 0.16110 0.19490 0.20365 0.20991 0.21443 0.21803 0.21881 0.21918 0.21958 0.22001 0.22562 0.22743 0.22858 0.23543 0.23870 0.24306 0.25159 0.25753 0.27415 0.28096 0.28460 0.29378 0.29433 0.29580 0.29835 0.30203 0.30410 0.30710 0.30993 0.32090 0.33612 0.33740 0.33858 0.33938 0.33970 0.33988 0.33993 0.33998 0.34003 0.34006 0.34025 0.34052 0.34076 0.34082 0.34112 0.34116 0.34128 0.34138 0.34230 0.34245 0.34270 0.34279 0.34314 0.34344 0.34380 0.34480 0.34586 0.34786 0.35152 0.35253 0.35362 0.35809 0.36354 0.36827 0.37557 0.38946 0.41614 0.42624 0.43027 0.44849 0.45607 0.46477 0.46780 0.47758 0.48512 0.51126 0.52264 0.56242 0.91002 RFO step: Lambda=-1.50696750D-08. 1 2 0.00103796 0.00000044 0.00000024 0.00000003 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 R56 R57 R58 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 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 2.80420 2.66761 2.78596 2.66445 2.37612 2.81601 2.80723 2.78483 2.60898 2.67575 1.93586 2.94486 2.08659 2.11715 2.91721 2.11905 2.08766 2.95704 2.08437 2.08643 2.08606 2.08534 2.89848 2.08959 2.11732 2.08612 2.08761 2.92006 2.92032 2.09749 2.09736 2.92268 2.09769 2.09770 2.92097 2.09803 2.09809 2.89063 2.09199 2.09217 2.91779 2.09609 2.09611 2.09730 2.09734 2.09094 2.08911 2.09093 2.70190 2.66140 2.67135 2.67631 2.06690 2.67325 2.06368 2.66570 2.06944 2.06929 2.02670 2.06313 1.84089 2.01249 1.99827 2.22371 2.04172 2.01774 1.82761 1.93432 1.93665 1.96432 1.92409 1.87776 1.79432 1.95376 1.93003 1.92415 1.97767 1.88447 1.83384 1.94563 1.92893 1.93398 1.94746 1.87519 1.81568 1.95683 1.91339 1.96676 1.92314 1.88746 1.93386 1.89435 1.96339 1.89275 1.90310 1.87420 1.85849 1.89935 1.89907 1.97347 1.92869 1.90298 1.97662 1.90622 1.90693 1.90759 1.90768 1.85485 1.96474 1.90506 1.90552 1.91423 1.91405 1.85709 1.97525 1.90955 1.90936 1.90580 1.90555 1.85443 1.95628 1.91784 1.91769 1.90196 1.90051 1.86729 1.97148 1.90480 1.90496 1.91233 1.91212 1.85445 1.87362 1.90736 1.90674 1.93828 1.93999 1.89744 2.17154 1.88004 2.23160 1.93736 1.94642 1.93742 1.88097 1.87780 1.88106 1.99120 2.18533 2.10666 2.02148 2.17875 2.08295 2.08544 2.10616 2.09159 2.08973 2.07523 2.11822 2.09533 2.08596 2.10189 2.10625 2.08067 2.09626 2.66720 0.53469 -1.53686 -0.04160 3.10236 3.14091 -1.03853 1.03546 -3.13430 0.00667 0.61394 2.73636 -1.46171 2.83669 -1.32407 0.76104 -0.75954 1.30527 -2.87587 -2.99087 -0.92606 1.17599 1.21985 -2.98685 -0.91549 -2.92242 -0.84593 1.22544 3.14009 0.00098 -0.00580 3.13826 3.13618 -0.00341 -0.00116 -3.14074 -0.22377 1.87213 -2.32686 -2.32635 -0.23046 1.85374 1.86034 -2.32695 -0.24275 0.59291 2.72314 -1.46354 -1.49260 0.63763 2.73414 2.67640 -1.47656 0.61995 -0.22446 -2.34811 1.82524 -2.32807 1.83147 -0.27836 1.86635 -0.25730 -2.36713 3.03156 -1.16668 0.97187 0.95411 3.03906 -1.10558 -1.08153 1.00341 -3.14122 -3.13928 1.01406 -1.00934 1.01371 -1.11614 -3.13954 -1.00844 -3.13829 1.12150 -3.13693 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-0.00009 0.00002 -0.00004 -0.00065 -0.00064 -0.00068 -0.00066 -0.00065 -0.00069 -0.00067 -0.00066 -0.00070 -0.00057 -0.00057 -0.00064 -0.00064 -0.00064 -0.00071 -0.00050 -0.00051 -0.00057 0.00075 0.00078 0.00080 0.00077 0.00080 0.00082 0.00078 0.00081 0.00083 0.00030 0.00025 0.00036 0.00032 0.00028 0.00039 0.00036 0.00032 0.00043 0.00034 0.00032 0.00035 0.00035 0.00033 0.00035 0.00033 0.00031 0.00033 0.00025 0.00026 0.00024 0.00024 0.00025 0.00024 0.00026 0.00027 0.00025 0.00021 0.00024 0.00021 0.00022 0.00025 0.00022 0.00020 0.00023 0.00019 0.00007 0.00007 0.00007 0.00006 0.00006 0.00005 0.00007 0.00007 0.00007 0.00036 0.00033 0.00039 0.00033 0.00030 0.00035 0.00035 0.00032 0.00038 0.00004 0.00005 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 -0.00001 0.00005 0.00001 0.00006 -0.00003 -0.00005 -0.00005 -0.00006 0.00002 -0.00002 -0.00004 -0.00008 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00002 0.00005 0.00003 0.00000 0.00003 0.00002 0.00004 2.80420 2.66762 2.78593 2.66440 2.37614 2.81599 2.80722 2.78485 2.60898 2.67575 1.93586 2.94485 2.08661 2.11716 2.91727 2.11905 2.08767 2.95706 2.08437 2.08643 2.08607 2.08533 2.89850 2.08960 2.11732 2.08612 2.08760 2.92007 2.92031 2.09749 2.09736 2.92266 2.09769 2.09770 2.92099 2.09804 2.09809 2.89063 2.09200 2.09218 2.91780 2.09609 2.09612 2.09731 2.09735 2.09094 2.08911 2.09093 2.70195 2.66140 2.67135 2.67631 2.06690 2.67326 2.06368 2.66568 2.06944 2.06929 2.02670 2.06307 1.84087 2.01256 1.99823 2.22371 2.04170 2.01777 1.82757 1.93434 1.93666 1.96433 1.92406 1.87778 1.79444 1.95377 1.93005 1.92414 1.97760 1.88441 1.83388 1.94559 1.92893 1.93399 1.94746 1.87517 1.81572 1.95679 1.91339 1.96675 1.92318 1.88743 1.93391 1.89432 1.96340 1.89272 1.90312 1.87417 1.85856 1.89928 1.89898 1.97345 1.92871 1.90306 1.97657 1.90622 1.90695 1.90761 1.90768 1.85486 1.96478 1.90505 1.90552 1.91423 1.91403 1.85707 1.97527 1.90955 1.90935 1.90580 1.90554 1.85442 1.95622 1.91785 1.91772 1.90197 1.90053 1.86731 1.97147 1.90481 1.90496 1.91233 1.91213 1.85445 1.87368 1.90736 1.90673 1.93827 1.93998 1.89740 2.17153 1.88006 2.23159 1.93736 1.94642 1.93742 1.88097 1.87780 1.88106 1.99123 2.18533 2.10663 2.02146 2.17877 2.08295 2.08547 2.10614 2.09157 2.08974 2.07521 2.11824 2.09533 2.08595 2.10191 2.10625 2.08066 2.09627 2.66599 0.53349 -1.53807 -0.04131 3.10272 3.14110 -1.03831 1.03563 -3.13417 0.00679 0.61425 2.73667 -1.46135 2.83699 -1.32378 0.76139 -0.75939 1.30548 -2.87571 -2.99077 -0.92590 1.17610 1.22021 -2.98651 -0.91518 -2.92204 -0.84558 1.22575 3.14013 0.00108 -0.00583 3.13831 3.13615 -0.00350 -0.00114 -3.14078 -0.22442 1.87149 -2.32754 -2.32702 -0.23111 1.85305 1.85967 -2.32761 -0.24345 0.59234 2.72256 -1.46418 -1.49323 0.63699 2.73343 2.67590 -1.47707 0.61938 -0.22371 -2.34732 1.82604 -2.32730 1.83228 -0.27754 1.86713 -0.25648 -2.36631 3.03186 -1.16642 0.97224 0.95444 3.03934 -1.10519 -1.08118 1.00373 -3.14080 -3.13893 1.01438 -1.00899 1.01406 -1.11582 -3.13918 -1.00811 -3.13798 1.12183 -3.13668 -1.00728 1.01758 -1.00726 1.12215 -3.13618 1.01609 -3.13769 -1.11283 -3.13165 1.03403 -1.01606 -1.00698 -3.12449 1.10860 1.02641 -1.09109 -3.14119 -3.13774 -1.00597 1.01383 1.01394 -3.13747 -1.11768 -1.00668 1.12509 -3.13830 3.13964 1.05555 -1.05924 -1.01693 -3.10102 1.06737 1.01418 -1.06990 3.09848 1.04529 -3.14022 -1.04238 -1.08226 1.01542 3.11326 -3.11030 -1.01262 1.08522 0.00186 -3.14157 -3.13913 0.00063 -3.14126 -0.00016 -0.00034 3.14075 3.13914 -0.00158 -0.00044 -3.14116 -0.00013 3.14122 -3.14122 0.00012 -0.00002 -3.14114 3.14068 -0.00045 0.00031 3.14143 -3.14103 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.004374 0.001038 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.340225e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 19 19 19 20 20 21 22 22 23 23 24 24 25 11 18 17 20 18 6 7 10 18 21 53 8 26 27 9 28 29 9 30 31 32 33 11 34 35 36 37 13 14 38 39 15 40 41 16 42 43 17 44 45 19 46 47 48 49 50 51 52 21 22 23 24 54 25 55 25 56 57 1.4839 1.4116 1.4743 1.41 1.2574 1.4902 1.4855 1.4737 1.3806 1.4159 1.0244 1.5584 1.1042 1.1203 1.5437 1.1214 1.1047 1.5648 1.103 1.1041 1.1039 1.1035 1.5338 1.1058 1.1204 1.1039 1.1047 1.5452 1.5454 1.1099 1.1099 1.5466 1.11 1.1101 1.5457 1.1102 1.1103 1.5297 1.107 1.1071 1.544 1.1092 1.1092 1.1098 1.1099 1.1065 1.1055 1.1065 1.4298 1.4084 1.4136 1.4162 1.0938 1.4146 1.0921 1.4106 1.0951 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 11 17 6 6 7 18 18 21 4 4 4 8 8 26 4 4 4 9 9 28 6 6 6 9 9 30 7 7 7 8 8 32 4 4 4 11 11 34 1 1 1 10 10 36 13 13 13 14 14 38 12 12 12 15 15 40 12 12 12 16 16 42 13 13 13 17 17 44 14 14 14 19 19 46 2 2 2 15 15 48 1 1 3 16 16 16 50 50 51 2 2 21 5 5 20 20 20 24 21 21 25 22 22 25 23 23 24 1 2 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 20 7 10 10 21 53 53 8 26 27 26 27 27 9 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 11 34 35 34 35 35 10 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 19 46 47 46 47 47 15 48 49 48 49 49 3 5 5 50 51 52 51 52 52 21 22 22 20 23 23 24 54 54 25 55 55 25 56 56 24 57 57 116.1214 118.2089 105.4749 115.3071 114.4924 127.4093 116.9821 115.6082 104.7141 110.8282 110.9618 112.5472 110.2423 107.5876 102.8068 111.9422 110.5824 110.2457 113.3122 107.9719 105.0711 111.4763 110.5195 110.8089 111.5813 107.4402 104.0307 112.1182 109.6292 112.687 110.1879 108.1433 110.8022 108.5381 112.4941 108.4468 109.0395 107.3837 106.4837 108.8247 108.809 113.0713 110.506 109.0325 113.2517 109.2181 109.2593 109.2969 109.3018 106.2753 112.5714 109.152 109.1783 109.6775 109.6669 106.4032 113.1734 109.4091 109.3983 109.1943 109.1798 106.2511 112.0864 109.8844 109.8753 108.9743 108.8913 106.988 112.9573 109.1372 109.1463 109.5686 109.5565 106.2524 107.3504 109.2835 109.248 111.0551 111.1531 108.715 124.4198 107.7186 127.8614 111.0024 111.5216 111.0062 107.7714 107.59 107.7765 114.0872 125.2101 120.7027 115.822 124.8334 119.3444 119.4872 120.6738 119.839 119.7326 118.9022 121.3652 120.0537 119.517 120.4293 120.6794 119.2137 120.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 18 18 18 11 11 20 20 20 17 17 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 21 21 53 53 18 18 53 53 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 14 14 14 38 38 38 39 39 39 13 13 13 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 2 2 22 22 2 2 21 21 5 5 20 20 20 20 54 54 21 21 55 55 22 22 56 1 1 1 1 1 2 2 2 2 2 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 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 11 11 11 18 18 17 17 17 20 20 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 18 18 18 18 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 10 36 37 3 5 15 48 49 21 22 8 26 27 8 26 27 9 28 29 9 28 29 11 34 35 11 34 35 1 3 1 3 20 23 20 23 9 30 31 9 30 31 9 30 31 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 1 36 37 1 36 37 1 36 37 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 19 46 47 19 46 47 19 46 47 2 48 49 2 48 49 2 48 49 50 51 52 50 51 52 50 51 52 5 23 5 23 24 54 24 54 25 55 25 55 25 56 25 56 24 57 24 57 23 57 23 152.8195 30.6352 -88.0556 -2.3837 177.7521 179.961 -59.5033 59.3277 -179.5821 0.3821 35.1763 156.7818 -83.7498 162.5306 -75.8639 43.6046 -43.5187 74.7863 -164.7754 -171.3641 -53.0591 67.3792 69.892 -171.1341 -52.4534 -167.4421 -48.4682 70.2125 179.9141 0.0559 -0.3326 179.8092 179.6899 -0.1951 -0.0663 -179.9514 -12.8209 107.2652 -133.3192 -133.2903 -13.2042 106.2115 106.5897 -133.3243 -13.9086 33.9712 156.0242 -83.8548 -85.5195 36.5335 156.6545 153.3465 -84.6005 35.5204 -12.8608 -134.5366 104.5787 -133.3884 104.9358 -15.9489 106.9338 -14.742 -135.6266 173.6957 -66.8456 55.6842 54.6667 174.1255 -63.3448 -61.9674 57.4914 -179.9789 -179.8673 58.1012 -57.8306 58.0812 -63.9503 -179.8822 -57.7795 -179.811 64.2571 -179.7328 -57.7278 58.2888 -57.7252 64.2798 -179.7036 58.2032 -179.7918 -63.7752 -179.4422 59.2319 -58.228 -57.7085 -179.0344 63.5058 58.7979 -62.528 -179.9879 -179.7834 -57.6418 58.0839 58.0916 -179.7668 -64.0412 -57.6828 64.4588 -179.8155 179.8671 60.4599 -60.7124 -58.2849 -177.6921 61.1356 58.0878 -61.3194 177.5083 59.8885 -179.9237 -59.7267 -62.0108 58.177 178.374 -178.2092 -58.0214 62.1756 0.1068 -180.0015 -179.8593 0.0325 -179.9788 -0.0066 -0.0168 179.9555 179.8582 -0.0893 -0.0231 -179.9706 -0.0081 179.9781 -179.9806 0.0056 -0.0015 -179.9734 179.9447 -0.0273 0.0174 179.9891 -179.9687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:19,16,14,12,13,25,24,8,9,15,23,22,6,7,10,17,11,21,20,18,5,4,3,2,1/E:(8,9)(13,14)/CRV:6.3,7.3,11.3,12.3,18.3,19.3,20.3,23.1/rA:57OOO1NNCCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s4;s1s10;;s12;s12;s13;s14;s2s15;s1s3s5;s16;s2;s5s20;s20;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s5;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1544923 0.0830348 0.0555867 -10.04637 -9.95521 -9.94792 -9.94708 -9.94483 -9.91627 -9.90984 -9.90898 -9.89833 -9.89393 -9.89281 -9.89235 -9.89199 -9.88865 -9.88578 -9.88534 -9.88516 -9.88411 -9.88291 -9.87508 -1.03230 -0.98759 -0.94489 -0.87276 -0.86555 -0.77776 -0.74203 -0.72986 -0.71682 -0.69440 -0.68359 -0.66583 -0.65962 -0.65392 -0.61328 -0.59779 -0.57192 -0.55822 -0.54043 -0.52866 -0.52463 -0.51966 -0.51617 -0.50959 -0.49965 -0.48668 -0.46094 -0.45140 -0.44567 -0.44035 -0.43635 -0.42529 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0.48586 -1.78614 2.28668 0.77552 0.16271 0.23797 0.28374 -0.07463 -0.06700 -0.32855 -0.13750 -0.23656 -0.45570 -0.04770 -0.03988 -0.39316 -0.06937 -0.06471 -0.21679 -0.47519 -0.30693 -0.04889 -0.01270 0.32204 0.31123 -0.09350 -0.18307 -0.20998 0.27078 -0.22650 -0.39914 -0.08471 -0.02020 0.11397 0.37510 0.11685 1.36721 -1.09169 1.19887 0.20107 0.89678 -0.35998 0.52429 0.52675 0.67514 0.12543 -0.12433 0.16012 -0.50333 0.03926 -0.00309 0.35736 -0.23946 -0.49635 1.11774 -0.02819 1.27088 0.64270 -0.98669 -0.04922 -0.45139 0.72743 2.63288 -0.82762 -0.75724 -0.07373 0.05951 0.65403 2.18068 1.22548 0.70211 -0.09806 -0.26213 0.83873 -0.02916 -0.34855 -0.04690 0.00586 -0.00383 -0.00637 -0.02499 0.03822 -0.13431 -0.00666 -0.00045 0.06672 0.00181 0.01823 0.00000 0.00144 0.00307 -0.00978 0.00181 -0.03473 -0.00046 -0.03821 -0.02954 0.00085 0.01639 0.01626 -0.02673 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 O 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1.8748 3.4819 0.8277 4.0402 -138.4639 -150.3969 -154.6916 -13.0497 -1.9823 -1.7148 9.3869 -2.5461 -6.8408 -13.0497 -1.9823 -1.7148 -17.0957 -96.4361 -10.3679 -8.1919 4.5603 2.8396 -21.4455 -12.2532 11.8003 -11.9161 -16036.0372 -8514.2499 -539.0298 -574.1426 -214.4102 -414.0198 -147.8283 7.5386 -5.9878 -4094.9425 -2818.5068 -1584.5210 -10.8533 -9.5396 -46.1888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:19,16,14,12,13,25,24,8,9,15,23,22,6,7,10,17,11,21,20,18,5,4,3,2,1/E:(8,9)(13,14)/CRV:6.3,7.3,11.3,12.3,18.3,19.3,20.3,23.1/rA:57OOO1NNCCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s4;s1s10;;s12;s12;s13;s14;s2s15;s1s3s5;s16;s2;s5s20;s20;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s5;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1699119 0.0686857 0.0492926 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= 287 287 287 287 287 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 15710 LenP2D= 46171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.02D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 282 282 282 282 283 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1114.42499691297 -1114.46413142927 -0.039134516301 -1114.82889379334 -0.364762364072 -1113.43743555645 1.391458236894 -1114.85654885344 -1.419113296998 -1115.00472005722 -0.148171203778 -1115.00598285159 -0.001262794371 -1115.00626148892 -0.000278637328 -1115.00634040824 -0.000078919317 -1115.00634611645 -0.000005708211 -1115.00634892041 -0.000002803964 -1115.00634771155 0.000001208863 -1115.00635046048 -0.000002748932 -1115.00635053582 -0.000000075345 -1115.00635053695 -0.000000001127 -1115.00635053701 -0.000000000054 -1115.00635053702 -0.000000000019 -1115.00635054 17 1.111129653730e+03 -6.744436425272e+03 2.445121548156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 983040000 MDV= 982837331 LenX= 982837331 LenY= 982738294 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. 7.37589811e-01 1.36987126e+00 3.25623915e-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 53 54 55 56 57 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023389901 0.021999802 -0.015776612 -0.028423207 0.017651114 -0.025218881 -0.029248967 -0.032870923 0.020897005 0.008775299 -0.011046586 -0.005458569 -0.002446358 0.021217565 -0.007004098 -0.012563044 -0.005999937 0.005998049 -0.007571341 0.001360810 -0.008461758 -0.012438774 -0.001220610 0.012926070 -0.012478919 0.012580619 -0.007362681 0.006911465 -0.008771687 -0.010630078 -0.017063995 0.000624807 0.003494352 0.003677395 0.001079663 0.002016861 -0.003502118 0.003397333 -0.003127385 -0.004027466 -0.001902007 -0.003451912 0.000303306 -0.003207852 -0.000923103 0.001500025 -0.003714920 0.001937165 0.018854240 0.015832939 0.007108911 0.035350530 0.005015053 -0.011479047 0.000734222 0.006153731 -0.000229573 0.013714571 -0.017064490 0.002682057 -0.027611517 0.002427251 0.004525785 0.005265205 -0.008133486 0.002047144 -0.002531955 -0.024988324 0.009567788 0.009546503 -0.011133357 0.002291608 0.000269331 -0.005338010 0.002148467 0.003670932 -0.006042220 0.000846619 0.011219096 0.005430413 0.007803906 0.010821756 0.009108282 0.003407492 0.003193952 -0.001063877 -0.006517990 -0.002788332 -0.003503022 0.001739007 -0.001575216 0.001323066 0.006176988 -0.001414299 0.006402796 -0.000592039 -0.002879532 0.000567933 -0.003876352 -0.000384670 -0.000201991 -0.006216558 0.008327234 0.008740511 0.008686462 -0.004701311 -0.001821906 0.005479870 -0.005867643 -0.003268977 -0.000247002 -0.007579558 0.002451686 0.001411001 -0.000339772 0.001302188 -0.007930494 0.000304021 -0.001583162 0.008232570 0.007566672 -0.002563446 -0.001353800 0.000463623 -0.000613443 0.008177241 0.007746344 -0.002798616 -0.001342777 0.001623369 0.000203204 -0.006666569 -0.006132442 0.002065573 0.003299664 -0.001364058 0.000172379 -0.008079858 -0.007658117 0.002761407 0.001003686 -0.000404129 -0.002797034 0.007641912 0.009678590 -0.002306235 -0.000376850 0.006723429 -0.002307071 -0.001419403 0.002081607 0.007828165 -0.000218168 0.000874329 -0.000309847 0.007373062 0.001890487 0.005271513 -0.003545476 0.005078192 0.003378383 -0.002840407 -0.008006201 0.009544815 -0.001794105 0.004521813 -0.004814717 0.000581999 -0.003074499 -0.004505246 0.002638801 0.035350530 0.009250334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1115.03713233862 -1115.03715008960 -0.000017750981 -1115.03715005898 0.000000030618 -1115.03715013037 -0.000000071386 -1115.03715015427 -0.000000023905 -1115.03715015635 -0.000000002075 -1115.03715015639 -0.000000000045 -1115.03715015640 -0.000000000002 -1115.03715016 8 1.109382834607e+03 -6.641594955476e+03 2.394933588462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 983040000 MDV= 982837331 LenX= 982837331 LenY= 982738294 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 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 -18.797759 -18.793156 -18.743795 -14.035651 -13.985161 -10.042121 -9.963927 -9.959958 -9.950154 -9.943065 -9.918760 -9.914151 -9.913075 -9.905730 -9.903338 -9.901458 -9.901051 -9.896939 -9.895949 -9.894381 -9.892151 -9.891424 -9.891172 -9.890939 -9.881949 -1.001191 -0.972654 -0.921386 -0.864066 -0.844077 -0.769160 -0.739160 -0.716708 -0.713073 -0.686443 -0.677172 -0.659224 -0.651641 -0.647529 -0.613331 -0.591615 -0.569049 -0.551955 -0.537359 -0.528031 -0.519775 -0.516050 -0.511788 -0.504789 -0.494536 -0.476502 -0.458561 -0.446538 -0.439521 -0.427624 -0.421660 -0.419761 -0.411570 -0.406233 -0.394946 -0.389984 -0.388826 -0.387898 -0.379942 -0.375651 -0.373618 -0.363685 -0.355648 -0.347542 -0.345504 -0.338531 -0.336247 -0.328876 -0.326663 -0.319952 -0.313002 -0.310567 -0.308143 -0.305119 -0.300884 -0.297647 -0.289400 -0.288292 -0.285803 -0.285555 -0.278168 -0.275004 -0.274858 -0.273028 -0.269278 -0.242418 -0.223459 -0.208369 -0.179913 -0.161491 -0.038946 -0.023588 0.013623 0.036312 0.051511 0.072460 0.079003 0.084292 0.087653 0.088709 0.095298 0.100022 0.103702 0.106080 0.112601 0.115268 0.116540 0.118107 0.123594 0.132989 0.138569 0.139205 0.140323 0.143319 0.145740 0.149031 0.154476 0.157354 0.159761 0.160726 0.163071 0.167207 0.173974 0.175340 0.176352 0.179367 0.184902 0.185853 0.189121 0.192108 0.194610 0.201950 0.206851 0.212575 0.213900 0.215803 0.221801 0.224360 0.235506 0.236861 0.238601 0.241453 0.245837 0.247887 0.252987 0.254249 0.255629 0.263594 0.267579 0.269258 0.276304 0.280478 0.283878 0.284734 0.290388 0.292370 0.297631 0.300950 0.305384 0.308583 0.308826 0.315797 0.321602 0.327258 0.335380 0.338602 0.341046 0.345338 0.347656 0.354176 0.359349 0.361990 0.372819 0.374188 0.376950 0.385841 0.390673 0.391849 0.397507 0.401507 0.405094 0.407005 0.418468 0.421660 0.429635 0.433017 0.438587 0.443781 0.446305 0.451827 0.454407 0.463845 0.468435 0.476745 0.483903 0.487553 0.493963 0.500225 0.513076 0.516741 0.528535 0.539808 0.547879 0.560935 0.564821 0.586224 0.589933 0.612503 0.620304 0.624893 0.636626 0.654239 0.676778 0.690560 0.708641 0.727254 0.733029 0.766617 0.806026 0.808859 0.831884 0.836649 0.854533 0.857619 0.868995 0.879936 0.886208 0.890112 0.893627 0.903203 0.920543 0.926573 0.933646 0.941859 0.951435 0.957970 0.973533 0.978915 0.980147 0.988783 0.998326 1.001836 1.003505 1.013090 1.019938 1.028290 1.048318 1.054614 1.059848 1.069856 1.079614 1.081730 1.090209 1.099483 1.113521 1.125156 1.138051 1.139952 1.147474 1.147647 1.153796 1.167796 1.173637 1.180176 1.184197 1.195355 1.203606 1.210762 1.227415 1.236803 1.276367 1.285960 1.342527 1.346439 1.396876 1.429499 1.443093 1.494818 1.510674 1.532348 1.546697 1.673286 1.734329 1.810119 22.288494 22.395335 22.478326 22.482318 22.536175 22.539112 22.555315 22.583855 22.588057 22.592454 22.609711 22.622966 22.643347 22.654646 22.668279 22.674440 22.678146 22.681651 22.691559 22.783119 31.506841 31.539110 41.514968 41.545324 41.563110 29.116302 29.116350 29.117577 22.044180 22.049142 15.958946 15.955366 15.958807 15.955447 15.958297 15.957725 15.958432 15.958576 15.954702 15.956918 15.958280 15.955972 15.955858 15.954585 15.958147 15.958326 15.959018 15.957941 15.958187 15.957715 2.407626 2.510045 2.764291 2.072588 1.692839 1.583726 1.367538 1.465707 1.415206 1.618721 1.594016 1.614183 1.520714 1.601188 1.526065 1.658950 1.516226 1.615934 1.510852 1.285804 1.398341 1.262397 1.552624 1.420848 1.540427 1.513632 1.627173 0.918426 1.061921 1.118543 0.974124 1.200154 1.563509 1.374682 1.171649 1.349870 1.339492 1.151707 1.194514 1.827007 1.243214 1.212961 1.172085 1.170117 1.470201 1.246842 1.138445 1.368202 1.370371 1.710681 1.424075 1.427173 1.157064 1.238025 1.421004 1.470099 1.876555 1.076724 1.248314 1.477467 1.045737 1.461184 1.155510 1.540005 1.534596 2.269739 2.458394 1.437336 1.723680 1.651562 1.745174 1.598158 2.171826 2.070723 2.047892 1.089404 1.077887 1.331327 1.088165 1.143172 1.171658 1.212524 1.237881 1.243620 1.237649 1.294780 1.901128 1.300184 1.272150 1.247102 1.124799 1.297915 1.433792 1.147825 1.256178 1.785616 1.125669 1.361053 1.415331 1.311148 1.350256 1.385568 1.385946 1.125740 0.844881 1.608445 1.249934 1.307692 1.085886 1.521477 1.645422 1.674195 1.652203 1.426097 1.374999 1.442276 1.541120 1.458325 1.491367 1.632505 1.360847 1.393418 1.300231 1.688070 1.589593 1.295409 1.199133 1.496959 1.255429 2.185963 1.247418 1.244571 1.554685 1.331542 1.346456 1.514835 1.398771 1.119888 1.486355 1.363329 1.249560 1.384858 1.650843 1.653280 1.462521 1.593083 1.738202 1.376475 1.837862 1.926202 2.092499 1.594851 1.463220 1.571611 1.739232 1.538276 1.881163 2.139036 1.385528 1.834503 1.617435 1.849194 2.087411 1.893834 2.149544 2.226582 2.210118 2.175700 2.316500 2.582896 2.267437 2.091408 1.494964 2.369682 2.482460 2.442722 2.214320 2.430855 1.248353 2.416562 2.805685 2.167315 2.240590 1.409172 2.160131 2.065968 1.991910 2.093516 2.792200 1.990859 2.229983 1.994224 2.602695 2.188045 2.694349 2.674532 2.322074 2.649199 2.499377 2.434854 2.735605 2.967404 2.767620 2.763556 2.958708 2.820764 2.736597 2.736810 2.845458 2.914204 2.908801 2.970879 2.920463 3.088522 2.928347 3.031430 3.051385 3.010577 2.382185 2.886290 3.080525 2.995803 2.974723 2.962120 2.830345 2.817058 2.560034 2.490061 2.771870 2.836749 2.722462 2.577762 2.579634 2.684535 2.599565 2.581333 2.635994 2.628146 2.600363 2.559302 2.537972 2.671277 2.895903 2.697937 2.646229 2.575583 2.826347 2.845499 2.804173 2.739557 2.659799 2.794909 2.934735 2.995649 2.887794 3.369853 3.210552 3.338816 3.041431 3.244268 3.750151 4.916147 5.234536 5.384565 57.408546 57.395417 57.413498 57.405966 57.409339 57.412007 57.410440 57.409827 57.410506 57.405521 57.386539 57.400694 57.387473 57.385644 57.389456 57.382854 57.372547 57.371786 57.397780 57.382373 80.072697 80.073383 105.849520 105.842903 105.841403 1.109382834607D+03 PT26029.800S 2017-09-24T17:09:56.000+02:00 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 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 O 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13223 0.85945 0.94059 0.86948 1.07988 1.11871 1.27499 0.25708 0.29295 0.45222 1.13215 0.85958 0.92865 0.89606 1.16494 1.12522 1.20171 0.30236 0.28372 0.39379 1.13244 0.85925 0.97018 0.84094 1.20022 1.15267 1.06198 0.33938 0.32848 0.36571 1.15941 0.83081 0.83852 0.73776 1.00125 1.04298 0.97987 0.15733 0.20191 0.10660 1.15903 0.83121 0.81828 0.72783 0.97243 1.02795 1.15443 0.12520 0.22157 0.41944 1.17428 0.81418 0.73438 0.60671 0.90265 0.94577 0.81300 0.11253 0.20176 0.07272 1.17429 0.81417 0.73603 0.59808 0.90317 0.81298 0.94067 0.09385 0.09271 0.21860 1.17424 0.81421 0.72627 0.60041 0.89238 0.89498 0.89918 0.14498 0.16707 0.15600 1.17424 0.81422 0.72711 0.59273 0.89009 0.91686 0.87917 0.13499 0.19493 0.12746 1.17426 0.81416 0.73388 0.60813 0.82155 0.89333 0.95297 0.07779 0.10489 0.21008 1.17433 0.81413 0.74835 0.61079 0.70694 0.93597 0.97649 0.03052 0.09612 0.19530 1.17427 0.81420 0.72551 0.60352 0.89812 0.86579 0.90972 0.14963 0.06067 0.17719 1.17425 0.81423 0.72454 0.60388 0.89418 0.87507 0.90891 0.14310 0.07272 0.16921 1.17427 0.81421 0.72623 0.59725 0.89358 0.87253 0.90615 0.14283 0.05623 0.17651 1.17425 0.81415 0.72656 0.60387 0.90353 0.86041 0.91980 0.16248 0.05372 0.18788 1.17426 0.81426 0.72633 0.58879 0.89450 0.86947 0.91114 0.12908 0.08480 0.17776 1.17436 0.81411 0.74679 0.60446 0.82185 0.88300 0.90780 0.09832 0.08497 0.17120 1.17440 0.81430 0.79735 0.11638 0.87016 0.82694 0.81504 0.11649 0.10206 0.13880 1.17422 0.81433 0.72682 0.66919 0.89413 0.91400 0.91432 0.17182 0.20906 0.21174 1.17428 0.81389 0.76575 0.27233 0.92689 0.83231 0.83666 -0.03370 0.05515 0.16254 1.17428 0.81396 0.76449 0.28065 0.89916 0.86839 0.85471 -0.04443 -0.04496 0.14381 1.17431 0.81405 0.75106 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 O 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13236 0.85936 0.94596 0.89628 1.05656 1.08458 1.28282 0.28127 0.30074 0.47359 1.13229 0.85942 0.93687 0.91355 1.07007 1.05387 1.31548 0.28231 0.28169 0.47516 1.13252 0.85920 0.97282 0.85523 1.19134 1.11877 1.07515 0.35232 0.31244 0.41042 1.15944 0.83085 0.83504 0.74555 0.90215 0.90348 1.19788 0.05966 0.07546 0.37923 1.15905 0.83120 0.81998 0.73073 0.96539 1.00717 1.17333 0.09736 0.19702 0.46411 1.17436 0.81422 0.73309 0.62520 0.82719 0.90549 0.88783 0.06295 0.15596 0.18332 1.17437 0.81421 0.73449 0.61734 0.88722 0.80078 0.93154 0.10297 0.08102 0.21342 1.17431 0.81425 0.72536 0.62209 0.88585 0.84789 0.91816 0.14811 0.10405 0.20782 1.17431 0.81423 0.72667 0.61801 0.85381 0.87832 0.92110 0.09208 0.14925 0.21501 1.17432 0.81421 0.73443 0.61782 0.81633 0.89229 0.93005 0.07295 0.08471 0.22919 1.17442 0.81411 0.74770 0.62817 0.67595 0.93634 0.96910 0.04319 0.07990 0.20528 1.17431 0.81422 0.72399 0.61971 0.87669 0.85873 0.91682 0.10662 0.07646 0.19996 1.17430 0.81425 0.72288 0.62118 0.86464 0.87131 0.91772 0.10588 0.09054 0.18703 1.17432 0.81424 0.72471 0.61307 0.86880 0.86689 0.91422 0.10900 0.07124 0.19608 1.17427 0.81418 0.72363 0.62629 0.88443 0.85146 0.93261 0.12552 0.06338 0.21525 1.17431 0.81428 0.72451 0.60730 0.87124 0.86122 0.91685 0.09285 0.09622 0.19674 1.17443 0.81411 0.74551 0.62715 0.70187 0.91150 0.96403 0.05028 0.11009 0.20030 1.17450 0.81431 0.79949 0.14521 0.86436 0.81844 0.78909 0.11267 0.08305 0.15241 1.17426 0.81436 0.72490 0.68468 0.87117 0.91174 0.91624 0.14741 0.21873 0.23171 1.17439 0.81391 0.76910 0.31024 0.93484 0.76977 0.84535 -0.04419 0.00494 0.20642 1.17432 0.81402 0.76010 0.32939 0.87196 0.88399 0.83651 -0.05961 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47 48 49 50 51 52 53 54 55 56 57 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.313527 -0.320718 -0.280197 -0.088737 -0.445350 -0.369610 -0.357360 -0.447906 -0.442804 -0.366315 -0.274148 -0.367524 -0.369714 -0.352567 -0.410999 -0.355511 -0.299274 0.246483 -0.695205 0.215239 0.267231 -0.322516 -0.332217 -0.255695 -0.233890 0.225014 0.185264 0.176141 0.228686 0.226316 0.215501 0.205402 0.229834 0.228042 0.189390 0.247963 0.229648 0.192260 0.192780 0.191584 0.192429 0.188275 0.188404 0.215362 0.214614 0.195888 0.195798 0.209985 0.210752 0.210086 0.216970 0.209969 0.362353 0.247988 0.300185 0.223965 0.225980 0.00000 1.06783565e+00 1.29895442e+00 3.17115359e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7142 3.3016 0.8060 4.3494 -129.7228 -152.4334 -155.0208 -10.9873 -3.3991 -0.0795 16.0029 -6.7077 -9.2951 -10.9873 -3.3991 -0.0795 -41.9874 -104.4054 -32.1870 15.4660 2.5188 20.9050 0.0268 -15.9235 -0.7117 -10.0394 -19293.3315 -8063.2372 -317.8661 -1114.3868 -231.6247 -921.4792 98.4135 -92.4028 186.6211 -4671.6018 -3381.6276 -1509.9525 85.8550 -17.0624 -217.9937 0 -1115.0371502 5.193E-9 5.894E-6 11.8977302,-4.9870146,-6.9107155,-8.1687692,-2.5271304,-0.0590769 C01 [X(C20H32N2O3)] 1.0678356 1.2989544 0.3171154 @ -0.000000121 -0.000003177 -0.000009534 -0.000000471 -0.000004900 0.000001517 -0.000006369 -0.000007623 0.000001754 0.000004193 -0.000018261 0.000011028 0.000006442 -0.000004757 0.000010113 0.000005745 -0.000006217 -0.000004651 0.000001179 -0.000015744 -0.000004855 -0.000007235 -0.000004127 -0.000010376 -0.000009230 0.000009542 0.000004844 -0.000021598 0.000001197 0.000004523 0.000011428 -0.000011905 -0.000017020 0.000004264 0.000008279 0.000000867 -0.000005104 -0.000004344 -0.000000627 -0.000007720 -0.000004102 0.000000049 0.000007235 0.000004802 -0.000000281 0.000001158 0.000007440 0.000001229 -0.000009897 -0.000000854 -0.000000584 0.000006990 0.000007589 -0.000009365 -0.000002684 0.000005321 0.000000368 0.000022935 0.000020587 -0.000003055 -0.000016643 -0.000002131 -0.000005363 -0.000003803 -0.000001547 0.000000148 0.000002905 -0.000003298 0.000006515 0.000001768 -0.000001240 0.000001548 0.000008446 0.000000693 -0.000001252 -0.000001121 -0.000008734 -0.000000878 -0.000005033 0.000002677 0.000002975 0.000002454 0.000003359 -0.000002450 -0.000003800 -0.000002979 -0.000000789 0.000001997 -0.000008439 -0.000003425 0.000000049 -0.000001263 0.000002729 -0.000001143 -0.000004365 0.000005267 0.000001019 -0.000004733 -0.000000189 -0.000002240 -0.000000779 -0.000001262 0.000003928 -0.000001879 0.000002668 0.000000044 -0.000001916 0.000009045 0.000015359 0.000003107 0.000003357 -0.000002060 0.000003991 0.000002051 -0.000003521 0.000003137 -0.000002129 -0.000000342 0.000003338 0.000001439 0.000001325 0.000002119 0.000001616 -0.000000440 0.000002524 0.000001291 -0.000000989 0.000003747 0.000000082 -0.000002466 0.000001636 -0.000002385 -0.000001191 0.000000952 0.000002783 -0.000004109 0.000004102 -0.000001392 -0.000003957 0.000003864 0.000001706 0.000000672 -0.000001794 0.000002139 0.000005754 0.000001690 -0.000000205 -0.000002083 0.000004094 -0.000000025 -0.000003714 0.000005414 0.000000770 -0.000002060 0.000003829 0.000001630 -0.000000784 0.000003283 -0.000001616 0.000006434 0.000006357 -0.000000404 -0.000000292 0.000000984 -0.000002452 0.000005612 0.000002103 0.000000113 0.000002891 -0.000000649 0.000000401 316.2255999999998 AuxInfo=1/0/N:19,16,14,12,13,25,24,8,9,15,23,22,6,7,10,17,11,21,20,18,5,4,3,2,1/E:(8,9)(13,14)/CRV:6.3,7.3,11.3,12.3,18.3,19.3,20.3,23.1/rA:57OOO1NNCCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s4;s1s10;;s12;s12;s13;s14;s2s15;s1s3s5;s16;s2;s5s20;s20;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s5;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000171684 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C20H32N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2255999999998 0 1 AuxInfo=1/0/N:19,16,14,12,13,25,24,8,9,15,23,22,6,7,10,17,11,21,20,18,5,4,3,2,1/E:(8,9)(13,14)/CRV:6.3,7.3,11.3,12.3,18.3,19.3,20.3,23.1/rA:57OOO1NNCCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s4;s1s10;;s12;s12;s13;s14;s2s15;s1s3s5;s16;s2;s5s20;s20;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s5;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3222.inp" -scrdir="/scratch/" chk=000171684-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 000171684 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000404 0.000100 0.087702 0.022910 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.898486e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2022.2413736292 314 728 314 95 95 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 57 57 57 1.00e+00 60 F C20H32N2O3 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 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:19,16,14,12,13,25,24,8,9,15,23,22,6,7,10,17,11,21,20,18,5,4,3,2,1/E:(8,9)(13,14)/CRV:6.3,7.3,11.3,12.3,18.3,19.3,20.3,23.1/rA:57OOO1NNCCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s4;s1s10;;s12;s12;s13;s14;s2s15;s1s3s5;s16;s2;s5s20;s20;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s5;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1699119 0.0686857 0.0492926 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= 23005 NPrTT= 115102 LenC2= 15710 LenP2D= 46171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.02D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 282 282 283 283 283 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1114.49321059110 -1114.46940048375 0.023810107350 -1114.84117324920 -0.371772765443 -1114.71448975494 0.126683494251 -1114.98683378179 -0.272344026849 -1115.03499186266 -0.048158080869 -1115.03661821965 -0.001626356990 -1115.03694083538 -0.000322615728 -1115.03696787368 -0.000027038296 -1115.03705033404 -0.000082460363 -1115.03705230449 -0.000001970452 -1115.03705293230 -0.000000627805 -1115.03705416930 -0.000001237006 -1115.03705433042 -0.000000161118 -1115.03705433929 -0.000000008874 -1115.03705433960 -0.000000000307 -1115.03705433958 0.000000000020 -1115.03705433961 -0.000000000030 -1115.03705434 18 1.109383276981e+03 -6.641595528727e+03 2.394933823777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 939524096 MDV= 939320899 LenX= 939320899 LenY= 939221862 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523208 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= 530000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 3.93D+02 1.06D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.54D+02 2.94D+00. 171 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 5.42D-01 7.18D-02. 170 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 2.18D-04 1.95D-03. 84 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 2.65D-08 1.92D-05. 9 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 2.73D-12 1.92D-07. 2 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 8.98D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 778 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.812 -12.109 294.087 -5.016 7.199 155.281 461.224 -12.248 469.272 -12.799 15.500 263.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6056.400S 2017-09-24T17:35:35.000+02:00 -18.79775 -18.79317 -18.74380 -14.03564 -13.98516 -10.04212 -9.96392 -9.95996 -9.95015 -9.94307 -9.91876 -9.91415 -9.91307 -9.90573 -9.90333 -9.90145 -9.90104 -9.89693 -9.89595 -9.89438 -9.89214 -9.89142 -9.89117 -9.89094 -9.88194 -1.00119 -0.97265 -0.92139 -0.86406 -0.84408 -0.76916 -0.73915 -0.71671 -0.71307 -0.68644 -0.67717 -0.65922 -0.65164 -0.64753 -0.61333 -0.59161 -0.56905 -0.55196 -0.53736 -0.52803 -0.51977 -0.51605 -0.51179 -0.50479 -0.49453 -0.47650 -0.45856 -0.44654 -0.43952 -0.42763 -0.42166 -0.41976 -0.41156 -0.40623 -0.39494 -0.38998 -0.38882 -0.38790 -0.37993 -0.37565 -0.37361 -0.36368 -0.35565 -0.34754 -0.34550 -0.33852 -0.33624 -0.32887 -0.32666 -0.31995 -0.31300 -0.31056 -0.30814 -0.30512 -0.30088 -0.29764 -0.28939 -0.28829 -0.28580 -0.28556 -0.27817 -0.27500 -0.27486 -0.27303 -0.26928 -0.24242 -0.22346 -0.20837 -0.17991 -0.16149 -0.03894 -0.02359 0.01362 0.03632 0.05151 0.07246 0.07902 0.08429 0.08766 0.08870 0.09531 0.10002 0.10371 0.10610 0.11259 0.11527 0.11654 0.11811 0.12360 0.13299 0.13857 0.13922 0.14033 0.14333 0.14573 0.14903 0.15449 0.15736 0.15978 0.16073 0.16308 0.16720 0.17397 0.17534 0.17635 0.17937 0.18490 0.18584 0.18911 0.19212 0.19461 0.20197 0.20685 0.21258 0.21391 0.21579 0.22180 0.22433 0.23551 0.23686 0.23860 0.24146 0.24582 0.24789 0.25298 0.25425 0.25564 0.26361 0.26758 0.26925 0.27631 0.28048 0.28388 0.28474 0.29040 0.29238 0.29762 0.30094 0.30540 0.30858 0.30881 0.31581 0.32160 0.32726 0.33537 0.33861 0.34103 0.34533 0.34766 0.35416 0.35934 0.36199 0.37282 0.37419 0.37695 0.38584 0.39068 0.39186 0.39753 0.40157 0.40512 0.40703 0.41847 0.42167 0.42966 0.43303 0.43861 0.44379 0.44631 0.45184 0.45442 0.46384 0.46842 0.47675 0.48391 0.48756 0.49397 0.50023 0.51306 0.51673 0.52853 0.53981 0.54790 0.56091 0.56482 0.58623 0.58993 0.61249 0.62030 0.62491 0.63663 0.65421 0.67675 0.69055 0.70863 0.72724 0.73303 0.76662 0.80602 0.80892 0.83189 0.83665 0.85452 0.85761 0.86900 0.87994 0.88621 0.89014 0.89364 0.90320 0.92055 0.92658 0.93365 0.94188 0.95144 0.95798 0.97354 0.97892 0.98014 0.98878 0.99834 1.00184 1.00351 1.01309 1.01992 1.02829 1.04832 1.05461 1.05986 1.06986 1.07962 1.08173 1.09021 1.09947 1.11352 1.12515 1.13805 1.13995 1.14747 1.14764 1.15380 1.16777 1.17359 1.18018 1.18420 1.19535 1.20359 1.21075 1.22741 1.23680 1.27636 1.28596 1.34253 1.34644 1.39686 1.42950 1.44309 1.49482 1.51068 1.53236 1.54672 1.67328 1.73431 1.81013 22.28850 22.39533 22.47832 22.48232 22.53617 22.53911 22.55532 22.58385 22.58806 22.59246 22.60971 22.62297 22.64335 22.65464 22.66828 22.67444 22.67814 22.68165 22.69156 22.78312 31.50685 31.53911 41.51496 41.54532 41.56312 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 53 54 55 56 57 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.313531 -0.320672 -0.280180 -0.088831 -0.445271 -0.369613 -0.357234 -0.447755 -0.442944 -0.366112 -0.274216 -0.367467 -0.369649 -0.352588 -0.410888 -0.355505 -0.299226 0.246502 -0.695141 0.214989 0.267187 -0.322427 -0.332227 -0.255619 -0.233880 0.225023 0.185209 0.176098 0.228708 0.226296 0.215463 0.205426 0.229841 0.228006 0.189324 0.247979 0.229650 0.192239 0.192761 0.191565 0.192406 0.188271 0.188395 0.215338 0.214570 0.195880 0.195791 0.209966 0.210738 0.210068 0.216955 0.209961 0.362298 0.247979 0.300165 0.223940 0.225990 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 O O O N N C C C C C C C C C C C C C C C C C C C C -0.313531 -0.320672 -0.280180 -0.088831 -0.082972 0.040620 0.047572 -0.005997 -0.007677 0.051217 0.203413 0.017533 0.014322 0.024077 0.019019 0.036166 0.121478 0.246502 -0.058157 0.214989 0.267187 -0.074448 -0.032062 -0.031679 -0.007890 0.00000 -1.22127123e+00 -1.14326119e+00 3.60530228e-01 3.05811614e+02 -1.21089875e+01 2.94087273e+02 -5.01592886e+00 7.19903613e+00 1.55281405e+02 -24.9155 -4.1930 -2.7623 -1.2666 -0.0010 0.0010 0.0017 13.2533 15.3488 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.5206 13.0609 15.3307 21.3238 30.1597 38.7379 40.9387 51.9829 63.2752 73.5896 75.9003 83.9254 95.2228 109.4715 123.9307 134.1209 140.7680 149.4828 163.7136 180.9579 196.8397 208.5129 219.2128 235.2102 255.9609 301.8579 303.9625 328.9224 339.3271 365.3545 412.9478 427.1765 455.2554 462.8174 519.9508 558.0354 588.9903 594.4730 607.9869 632.9283 685.1911 705.7722 722.2745 724.0755 736.6973 744.2940 753.7861 769.3147 775.7070 785.7269 804.1869 833.5976 836.2042 843.4663 855.2103 866.0300 890.7087 901.9219 914.6805 918.5233 934.3926 959.8721 967.7347 971.7477 978.2817 1001.2749 1006.7006 1012.6824 1033.1089 1043.8176 1060.4524 1060.9444 1074.6441 1079.9911 1087.2782 1089.3165 1097.4636 1108.5308 1125.6731 1146.0000 1149.2374 1150.5381 1166.1075 1173.6039 1187.4742 1191.3495 1195.5547 1199.3898 1209.4445 1224.3440 1227.7308 1233.2385 1244.1351 1255.0095 1268.4950 1271.2940 1277.0334 1279.8308 1289.8400 1290.0291 1293.8685 1295.7486 1306.0086 1306.8142 1321.6897 1334.3589 1349.9497 1351.2225 1355.4965 1377.9439 1389.9207 1391.4445 1400.0604 1442.5560 1461.8501 1463.5450 1464.8198 1466.1951 1467.2950 1469.5726 1474.8880 1478.9654 1479.1466 1480.4734 1481.8547 1487.6962 1489.5216 1492.5974 1498.4012 1523.0591 1604.7203 1611.9919 1661.7758 2835.9366 2848.0034 2860.6279 2951.0772 2953.2947 2955.2859 2962.1473 2969.5223 2972.7854 2988.5832 2991.9783 2999.1216 3008.5869 3012.0788 3013.2877 3017.8315 3022.7244 3032.3957 3032.5323 3036.8337 3041.6925 3061.4247 3068.8655 3069.2103 3071.9554 3087.2795 3092.6858 3135.0169 3153.1764 3169.2499 3188.2108 3517.3955 2.6522 4.1235 3.7226 4.1274 1.7219 4.0495 1.7994 4.5866 4.3848 4.7884 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