Gaussian 09 GINC-KIMIK2022 CBGUSER 000146599 EM64L-G09RevD.01 20-Jul-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 358.2390999999997 0 1 AuxInfo=1/0/N:14,28,12,13,25,23,27,10,11,18,19,8,26,17,15,9,24,16,20,22,21,7,6,4,5,2,3,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:53OOOOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s7;s8;s6;s6;s10;s11s12;s7;s9;s1s15;s9;s15;s16;s2s18;s4s17;s3s19s20;s17;s5s21;s23;s2s3;s24s25;s5;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s18;s19;s23;s25;s26;s26;s27;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20322.inp" -scrdir="/scratch/" chk=000146599.chk nprocshared=4 mem=7GB #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 000146599 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 21 23 23 24 25 25 26 26 27 28 28 28 7 16 20 26 22 26 21 50 24 28 7 10 11 8 14 9 29 30 15 17 31 12 32 33 13 34 35 13 36 37 38 39 40 41 42 16 18 19 21 23 20 43 22 44 22 24 25 45 27 27 46 47 48 49 51 52 53 1.4358 1.3713 1.361 1.4421 1.3606 1.4422 1.3636 0.9717 1.3623 1.4263 1.4553 1.4626 1.4627 1.5354 1.5372 1.5378 1.0944 1.0988 1.5174 1.5232 1.0939 1.5215 1.097 1.0942 1.5216 1.0945 1.097 1.5257 1.0965 1.0948 1.0948 1.0964 1.0958 1.0959 1.095 1.4137 1.4079 1.4013 1.3923 1.3922 1.3803 1.0851 1.3777 1.0852 1.3727 1.3949 1.3947 1.0865 1.3948 1.395 1.0861 1.096 1.096 1.0866 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 20 22 21 24 7 7 10 1 1 1 6 6 8 7 7 7 9 9 29 8 8 8 15 15 17 6 6 6 12 12 32 6 6 6 13 13 34 10 10 10 13 13 36 11 11 11 12 12 38 7 7 7 40 40 41 9 9 16 1 1 15 9 9 21 15 15 20 16 16 22 2 2 18 4 4 17 3 3 19 17 17 25 5 5 21 23 23 27 2 2 2 3 3 47 24 24 25 5 5 5 51 51 52 1 2 3 4 5 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 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 26 26 26 27 27 27 28 28 28 28 28 28 16 26 26 50 28 10 11 11 6 8 14 8 14 14 9 29 30 29 30 30 15 17 31 17 31 31 12 32 33 32 33 33 13 34 35 34 35 35 13 36 37 36 37 37 12 38 39 38 39 39 40 41 42 41 42 42 16 18 18 15 19 19 21 23 23 20 43 43 22 44 44 18 22 22 17 24 24 19 20 20 25 45 45 21 27 27 27 46 46 3 47 48 47 48 48 25 49 49 51 52 53 52 53 53 117.1273 100.977 100.9688 108.6295 117.0238 112.4449 112.446 105.0489 109.1111 110.858 109.3405 106.8109 107.3211 113.2412 111.8589 109.9499 111.2138 107.035 109.7526 106.8209 110.4047 109.6701 105.9919 114.9312 105.1245 110.2725 102.9253 113.3728 113.5996 109.1248 108.5289 108.9803 102.9607 113.1271 113.2892 109.5816 108.9543 108.7116 105.149 110.9341 111.5442 109.7083 111.6816 107.841 105.173 111.5293 110.8955 111.6828 109.7338 107.8439 112.4052 111.8291 111.729 109.0559 104.1341 107.2866 120.4036 120.5258 119.0111 123.9228 115.0102 121.0669 120.5655 119.0412 120.3934 118.5632 121.4493 119.9869 117.942 121.13 120.9207 125.8851 112.3653 121.7495 120.3861 119.8173 119.7965 126.0051 112.4029 121.5886 119.8012 121.6216 118.5701 120.5824 119.4115 120.0061 120.008 120.0096 119.9821 113.2848 108.6749 108.6962 108.6726 108.6827 108.7434 119.9948 120.4115 119.5937 110.6471 110.4808 108.2577 110.0876 108.6476 108.6565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D151 D152 D153 D154 16 16 16 7 7 26 26 20 20 20 26 26 22 22 22 50 50 28 28 24 24 24 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 1 1 1 6 6 6 14 14 14 1 1 1 6 6 6 8 8 8 7 7 7 29 29 29 30 30 30 8 8 17 17 31 31 8 8 15 15 31 31 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 9 9 18 18 9 9 16 16 1 1 15 15 9 9 23 23 9 9 21 21 15 15 43 43 16 16 44 44 2 2 18 18 4 4 17 17 17 17 45 45 5 5 21 21 23 23 46 46 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 7 7 7 16 16 20 20 26 26 26 22 22 26 26 26 21 21 24 24 28 28 28 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 6 8 14 15 19 18 22 3 47 48 19 20 2 47 48 17 24 21 27 51 52 53 1 8 14 1 8 14 12 32 33 12 32 33 13 34 35 13 34 35 9 29 30 9 29 30 9 29 30 40 41 42 40 41 42 40 41 42 15 17 31 15 17 31 15 17 31 16 18 16 18 16 18 21 23 21 23 21 23 13 36 37 13 36 37 13 36 37 12 38 39 12 38 39 12 38 39 11 38 39 11 38 39 11 38 39 1 19 1 19 20 43 20 43 22 44 22 44 4 24 4 24 25 45 25 45 2 22 2 22 3 20 3 20 3 19 3 19 5 27 5 27 27 46 27 46 25 49 25 49 24 49 24 49 -161.3332 -43.9736 81.5661 15.0866 -165.0507 179.8041 -0.2713 0.3516 121.2405 -120.5652 179.4492 0.1117 -0.2925 -121.1827 120.6319 -45.4329 134.5318 -89.9987 89.982 60.3633 -61.8137 179.3179 59.8967 -59.9929 178.2698 -58.4367 -178.3263 59.9364 -164.8698 -47.1354 77.9969 -42.2651 75.4694 -159.3984 164.7333 -77.0857 47.2212 42.1292 160.3102 -75.3829 58.8024 -59.9754 -178.0827 177.561 58.7831 -59.3241 -64.5192 176.7029 58.5957 49.4735 172.537 -67.183 -68.751 54.3125 174.5925 173.6266 -63.3099 56.9701 -42.7271 -170.3595 70.6139 77.7647 -49.8677 -168.8943 -166.6658 65.7017 -53.3249 14.4365 -168.3991 139.1143 -43.7212 -99.4568 77.7077 -116.9638 63.001 117.9738 -62.0614 -0.609 179.3558 25.2242 -93.3067 146.4483 -95.4652 146.0039 25.7589 145.8962 27.3653 -92.8797 -24.8752 -146.1075 93.6802 -145.5157 93.2521 -26.9603 95.656 -25.5762 -145.7886 -0.2136 120.9183 -119.5465 119.1383 -119.7298 -0.1947 -121.3477 -0.2158 119.3193 0.4808 -179.3739 -176.7263 3.419 179.9945 0.2873 -2.8019 177.4909 178.187 -0.8409 -1.946 179.026 -0.0529 179.9824 179.9827 0.0181 -179.9814 0.9958 -0.0165 -179.0393 -179.2558 0.8262 0.4559 -179.4621 -179.3893 -0.1083 -0.3592 178.9218 0.1101 -179.2608 -179.9617 0.6674 0.0052 -179.9754 179.97 -0.0105 0.0074 -179.7733 179.0599 -0.7208 -179.9793 0.002 0.0015 179.9827 0.0001 -179.9813 179.7808 -0.2006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 23871 NPrTT= 121941 LenC2= 19978 LenP2D= 61252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.15D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00190 0.00221 0.00290 0.00415 0.00430 0.00554 0.00772 0.00926 0.01238 0.01446 0.01487 0.01602 0.01714 0.01827 0.02030 0.02153 0.02157 0.02169 0.02174 0.02188 0.02197 0.02198 0.02219 0.02232 0.02247 0.02307 0.02356 0.02365 0.02628 0.02810 0.03221 0.03571 0.03946 0.04176 0.04932 0.05032 0.05255 0.05271 0.05475 0.05555 0.05589 0.05797 0.06026 0.06279 0.06382 0.06530 0.06800 0.06992 0.07112 0.07623 0.08184 0.08527 0.08587 0.09185 0.09404 0.09870 0.09905 0.10174 0.10810 0.10969 0.11413 0.11620 0.11860 0.13856 0.15298 0.15767 0.15904 0.15952 0.15972 0.15995 0.16008 0.16031 0.16047 0.16086 0.16194 0.16312 0.16533 0.18808 0.19729 0.19862 0.20674 0.22006 0.22834 0.23153 0.23323 0.23703 0.23847 0.24182 0.24677 0.24774 0.24844 0.25160 0.25384 0.26470 0.28062 0.28353 0.28451 0.29115 0.29380 0.29534 0.30263 0.30814 0.32491 0.32956 0.33616 0.33830 0.34018 0.34061 0.34067 0.34105 0.34133 0.34154 0.34158 0.34236 0.34297 0.34319 0.34341 0.34372 0.34421 0.34429 0.34537 0.34585 0.34932 0.35112 0.35225 0.35289 0.35332 0.35407 0.35688 0.36826 0.37347 0.38150 0.38500 0.39525 0.42207 0.43061 0.43955 0.44297 0.45506 0.45973 0.46679 0.47274 0.47986 0.48468 0.49207 0.49377 0.49904 0.50778 0.52530 0.53110 0.54807 0.55712 RFO step: Lambda=-2.72896902D-08. 1 2 0.00144917 0.00000086 0.00000048 0.00000017 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 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 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 D151 D152 D153 D154 2.99806 2.64589 2.69544 2.80205 2.68190 2.81407 2.67234 1.87127 2.65733 2.79210 2.69154 2.83424 2.81796 2.91643 2.90602 2.94021 2.08583 2.08943 2.89361 2.90160 2.11187 2.93187 2.09169 2.09225 2.91336 2.08671 2.10203 2.92761 2.08460 2.08868 2.08501 2.08919 2.08128 2.08834 2.08254 2.69541 2.69890 2.69987 2.68860 2.67827 2.62759 2.06651 2.62715 2.06300 2.66932 2.69460 2.66346 2.06951 2.66717 2.66724 2.06889 2.09306 2.07936 2.06795 2.08210 2.09310 2.08017 2.05256 1.82383 1.82511 1.92403 2.05963 2.07841 2.10482 1.91840 1.86051 1.84650 1.83934 1.95425 1.96785 1.98264 1.98577 1.89978 1.90040 1.88289 1.92262 1.86867 1.93996 1.89448 1.88143 1.99971 1.84693 1.89718 1.83201 1.93569 1.92516 1.93528 1.94349 1.89239 1.79786 1.93735 1.95161 1.95568 1.92875 1.89244 1.81280 1.96047 1.91881 1.97194 1.91381 1.88533 1.79006 1.96004 1.91833 1.97392 1.92810 1.89209 1.93181 1.92757 1.93011 1.89929 1.86948 1.90430 2.10618 2.09330 2.08301 2.15825 2.00363 2.12129 2.10030 2.10879 2.06970 2.06794 2.10038 2.11450 2.04535 2.09320 2.14460 2.23821 1.92311 2.12072 2.13746 2.03731 2.10785 2.22889 1.92624 2.12768 2.11114 2.07245 2.09953 2.16274 2.03626 2.08098 2.09367 2.09768 2.09179 1.87846 1.90732 1.90400 1.89734 1.90067 1.97371 2.10240 2.05415 2.12662 1.93987 1.92633 1.82847 1.91961 1.93193 1.91592 -2.84725 -0.76431 1.34090 0.28161 -2.86444 -3.01258 0.18042 -0.28246 1.77507 -2.34214 3.00069 -0.17046 0.27953 -1.78444 2.34136 -0.07698 3.10058 -0.91593 2.31251 1.12352 -1.01123 -3.07252 1.13805 -0.87344 -3.13513 -1.33023 2.94146 0.67977 -2.58670 -0.49564 1.60119 -0.05270 2.03835 -2.14800 2.97898 -1.20812 0.90771 0.45564 2.55173 -1.61563 1.03863 -1.06149 -3.09295 3.05866 0.95854 -1.07292 -0.97055 -3.07067 1.18105 1.03747 -3.14119 -1.03150 -0.98524 1.11928 -3.05421 3.05089 -1.12777 0.98193 -0.82036 -3.03485 1.19629 1.28924 -0.92525 -2.97729 -2.95981 1.10889 -0.94315 0.27216 -2.90992 2.42765 -0.75443 -1.76572 1.33538 -1.55693 1.48258 2.54660 -0.69707 0.48504 -2.75863 -0.37065 -2.50732 1.67596 -2.46199 1.68453 -0.41537 1.71242 -0.42425 -2.52415 -0.67060 -2.79507 1.38026 -2.75403 1.40468 -0.70317 1.41655 -0.70792 -2.81577 0.64312 2.75810 -1.40078 2.77220 -1.39601 0.72829 -1.40696 0.70802 2.83232 -0.01393 3.13240 -3.11528 0.03106 -3.11994 0.05008 -0.01830 -3.13146 3.12507 -0.00662 -0.02087 3.13063 -0.02664 3.07756 -3.06842 0.03579 -3.05213 0.10104 -0.01086 -3.14087 -3.08846 -0.00347 0.02446 3.10945 3.10748 -0.00147 -0.04433 3.12990 -0.00603 3.10802 -3.10027 0.01378 0.01678 3.06943 -3.08950 -0.03685 -0.01284 3.14019 3.11700 -0.01316 3.07166 -0.06518 0.01265 -3.12419 0.01192 -3.13463 -3.14107 -0.00443 0.00002 -0.00004 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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0.00004 -0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00007 0.00007 0.00005 0.00002 -0.00008 0.00000 0.00011 0.00000 -0.00003 -0.00002 -0.00006 -0.00012 -0.00001 0.00006 -0.00001 0.00006 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00006 -0.00006 -0.00002 0.00008 -0.00009 0.00005 -0.00005 0.00002 -0.00007 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00022 0.00020 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00005 0.00006 -0.00005 -0.00002 -0.00006 0.00005 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00008 -0.00005 -0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00002 -0.00001 0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00006 -0.00002 0.00005 0.00004 -0.00005 -0.00006 -0.00002 -0.00004 0.00006 0.00042 0.00063 -0.00098 -0.00100 -0.00100 -0.00044 -0.00056 0.00096 0.00095 0.00098 -0.00128 -0.00115 0.00067 0.00071 0.00085 0.00089 0.00086 0.00006 0.00001 0.00002 0.00030 0.00025 0.00026 -0.00053 -0.00051 -0.00051 -0.00076 -0.00074 -0.00074 0.00049 0.00040 0.00046 0.00072 0.00063 0.00069 -0.00005 -0.00006 -0.00001 0.00001 0.00000 0.00005 -0.00004 -0.00005 0.00000 -0.00069 -0.00070 -0.00067 -0.00071 -0.00072 -0.00069 -0.00066 -0.00066 -0.00063 0.00025 0.00022 0.00032 0.00026 0.00023 0.00033 0.00024 0.00022 0.00032 -0.00032 -0.00030 -0.00037 -0.00035 -0.00042 -0.00040 0.00136 0.00128 0.00136 0.00129 0.00135 0.00128 0.00048 0.00049 0.00055 0.00037 0.00037 0.00043 0.00048 0.00048 0.00054 -0.00040 -0.00049 -0.00050 -0.00031 -0.00039 -0.00041 -0.00037 -0.00046 -0.00047 -0.00006 0.00005 0.00007 -0.00007 0.00004 0.00006 -0.00010 0.00001 0.00003 0.00023 0.00013 0.00021 0.00011 -0.00007 -0.00007 -0.00005 -0.00005 -0.00019 -0.00012 -0.00009 -0.00003 -0.00001 -0.00014 0.00006 -0.00008 0.00018 0.00010 0.00010 0.00001 0.00021 -0.00002 0.00021 -0.00002 -0.00011 0.00002 -0.00018 -0.00004 -0.00004 -0.00016 0.00015 0.00003 -0.00008 -0.00012 0.00005 0.00000 -0.00004 -0.00004 0.00005 0.00004 0.00002 -0.00003 0.00005 0.00000 -0.00004 0.00002 -0.00003 0.00002 2.99797 2.64580 2.69544 2.80195 2.68186 2.81402 2.67229 1.87125 2.65731 2.79217 2.69166 2.83417 2.81790 2.91637 2.90602 2.94026 2.08582 2.08943 2.89361 2.90167 2.11187 2.93202 2.09171 2.09226 2.91336 2.08671 2.10204 2.92760 2.08460 2.08868 2.08501 2.08919 2.08129 2.08833 2.08255 2.69546 2.69887 2.69986 2.68864 2.67824 2.62759 2.06651 2.62716 2.06300 2.66936 2.69462 2.66348 2.06950 2.66719 2.66721 2.06889 2.09311 2.07934 2.06795 2.08210 2.09310 2.08017 2.05256 1.82372 1.82500 1.92408 2.05969 2.07835 2.10475 1.91838 1.86057 1.84653 1.83929 1.95420 1.96782 1.98268 1.98581 1.89977 1.90037 1.88289 1.92265 1.86864 1.93998 1.89441 1.88149 1.99976 1.84696 1.89710 1.83201 1.93581 1.92516 1.93524 1.94347 1.89233 1.79774 1.93734 1.95167 1.95567 1.92881 1.89246 1.81278 1.96047 1.91882 1.97195 1.91387 1.88527 1.79004 1.96012 1.91825 1.97397 1.92805 1.89210 1.93174 1.92759 1.93013 1.89931 1.86949 1.90431 2.10618 2.09328 2.08303 2.15825 2.00366 2.12126 2.10008 2.10900 2.06971 2.06796 2.10039 2.11447 2.04537 2.09323 2.14454 2.23827 1.92306 2.12070 2.13740 2.03735 2.10786 2.22892 1.92621 2.12767 2.11113 2.07246 2.09954 2.16282 2.03621 2.08094 2.09368 2.09769 2.09177 1.87843 1.90735 1.90402 1.89733 1.90069 1.97368 2.10243 2.05414 2.12661 1.93984 1.92634 1.82842 1.91959 1.93198 1.91596 -2.84730 -0.76437 1.34088 0.28157 -2.86438 -3.01216 0.18105 -0.28344 1.77407 -2.34315 3.00025 -0.17102 0.28049 -1.78349 2.34234 -0.07826 3.09942 -0.91526 2.31322 1.12437 -1.01035 -3.07166 1.13810 -0.87344 -3.13512 -1.32994 2.94171 0.68003 -2.58723 -0.49615 1.60068 -0.05347 2.03761 -2.14874 2.97947 -1.20772 0.90817 0.45636 2.55236 -1.61494 1.03857 -1.06155 -3.09297 3.05867 0.95854 -1.07287 -0.97060 -3.07072 1.18105 1.03678 3.14130 -1.03216 -0.98596 1.11856 -3.05490 3.05024 -1.12843 0.98129 -0.82012 -3.03463 1.19661 1.28949 -0.92502 -2.97696 -2.95956 1.10911 -0.94283 0.27183 -2.91023 2.42728 -0.75478 -1.76614 1.33498 -1.55558 1.48386 2.54796 -0.69579 0.48639 -2.75736 -0.37017 -2.50684 1.67651 -2.46162 1.68490 -0.41494 1.71290 -0.42377 -2.52361 -0.67100 -2.79556 1.37976 -2.75434 1.40429 -0.70358 1.41618 -0.70838 -2.81625 0.64306 2.75815 -1.40071 2.77213 -1.39597 0.72835 -1.40706 0.70803 2.83235 -0.01370 3.13253 -3.11507 0.03117 -3.12001 0.05001 -0.01835 -3.13151 3.12489 -0.00674 -0.02096 3.13060 -0.02665 3.07743 -3.06836 0.03571 -3.05195 0.10114 -0.01076 -3.14086 -3.08825 -0.00349 0.02467 3.10944 3.10737 -0.00145 -0.04451 3.12986 -0.00607 3.10786 -3.10012 0.01381 0.01670 3.06930 -3.08945 -0.03685 -0.01288 3.14014 3.11704 -0.01312 3.07168 -0.06521 0.01270 -3.12418 0.01188 -3.13462 -3.14110 -0.00441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.009731 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.150943e-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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 21 23 23 24 25 25 26 26 27 28 28 28 7 16 20 26 22 26 21 50 24 28 7 10 11 8 14 9 29 30 15 17 31 12 32 33 13 34 35 13 36 37 38 39 40 41 42 16 18 19 21 23 20 43 22 44 22 24 25 45 27 27 46 47 48 49 51 52 53 1.5865 1.4001 1.4264 1.4828 1.4192 1.4891 1.4141 0.9902 1.4062 1.4775 1.4243 1.4998 1.4912 1.5433 1.5378 1.5559 1.1038 1.1057 1.5312 1.5355 1.1176 1.5515 1.1069 1.1072 1.5417 1.1042 1.1123 1.5492 1.1031 1.1053 1.1033 1.1055 1.1014 1.1051 1.102 1.4263 1.4282 1.4287 1.4227 1.4173 1.3905 1.0935 1.3902 1.0917 1.4125 1.4259 1.4094 1.0951 1.4114 1.4114 1.0948 1.1076 1.1004 1.0943 1.1018 1.1076 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 20 22 21 24 7 7 10 1 1 1 6 6 8 7 7 7 9 9 29 8 8 8 15 15 17 6 6 6 12 12 32 6 6 6 13 13 34 10 10 10 13 13 36 11 11 11 12 12 38 7 7 7 40 40 41 9 9 16 1 1 15 9 9 21 15 15 20 16 16 22 2 2 18 4 4 17 3 3 19 17 17 25 5 5 21 23 23 27 2 2 2 3 3 47 24 24 25 5 5 5 51 51 52 1 2 3 4 5 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 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 26 26 26 27 27 27 28 28 28 28 28 28 16 26 26 50 28 10 11 11 6 8 14 8 14 14 9 29 30 29 30 30 15 17 31 17 31 31 12 32 33 32 33 33 13 34 35 34 35 35 13 36 37 36 37 37 12 38 39 38 39 39 40 41 42 41 42 42 16 18 18 15 19 19 21 23 23 20 43 43 22 44 44 18 22 22 17 24 24 19 20 20 25 45 45 21 27 27 27 46 46 3 47 48 47 48 48 25 49 49 51 52 53 52 53 53 117.6027 104.4978 104.5711 110.2388 118.0081 119.0841 120.5971 109.9162 106.5996 105.7966 105.3862 111.9702 112.7495 113.5971 113.7762 108.8495 108.885 107.8818 110.1579 107.0667 111.1518 108.5458 107.7978 114.5749 105.8214 108.7006 104.9666 110.9071 110.3033 110.8832 111.3537 108.4261 103.0098 111.0021 111.819 112.0523 110.5092 108.4286 103.8661 112.3266 109.9395 112.9837 109.6534 108.0216 102.5631 112.3021 109.9123 113.0971 110.472 108.4086 110.6844 110.4414 110.5873 108.8214 107.1136 109.1085 120.675 119.9374 119.3475 123.6586 114.7998 121.5411 120.3381 120.825 118.5849 118.4844 120.3429 121.1522 117.1897 119.9314 122.8763 128.24 110.1861 121.5084 122.4676 116.729 120.7709 127.7061 110.3652 121.9069 120.9595 118.7428 120.2943 123.9161 116.669 119.2313 119.9582 120.188 119.8506 107.628 109.2814 109.0912 108.7097 108.9001 113.0853 120.4587 117.6942 121.8465 111.1462 110.3707 104.7637 109.9856 110.6913 109.7741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D150 D151 D152 D153 16 16 16 7 7 26 26 20 20 20 26 26 22 22 22 50 50 28 28 24 24 24 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 1 1 1 6 6 6 14 14 14 1 1 1 6 6 6 8 8 8 7 7 7 29 29 29 30 30 30 8 8 17 17 31 31 8 8 15 15 31 31 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 9 9 18 18 9 9 16 16 1 1 15 15 9 9 23 23 9 9 21 21 15 15 43 43 16 16 44 44 2 2 18 18 4 4 17 17 17 17 45 45 5 5 21 21 23 23 46 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 7 7 7 16 16 20 20 26 26 26 22 22 26 26 26 21 21 24 24 28 28 28 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 6 8 14 15 19 18 22 3 47 48 19 20 2 47 48 17 24 21 27 51 52 53 1 8 14 1 8 14 12 32 33 12 32 33 13 34 35 13 34 35 9 29 30 9 29 30 9 29 30 40 41 42 40 41 42 40 41 42 15 17 31 15 17 31 15 17 31 16 18 16 18 16 18 21 23 21 23 21 23 13 36 37 13 36 37 13 36 37 12 38 39 12 38 39 12 38 39 11 38 39 11 38 39 11 38 39 1 19 1 19 20 43 20 43 22 44 22 44 4 24 4 24 25 45 25 45 2 22 2 22 3 20 3 20 3 19 3 19 5 27 5 27 27 46 27 46 25 49 25 49 24 49 24 -163.1356 -43.7915 76.8277 16.1349 -164.1202 -172.6082 10.3371 -16.1839 101.7038 -134.1949 171.927 -9.7664 16.0158 -102.2409 134.1501 -4.4108 177.6499 -52.4791 132.4971 64.3727 -57.9394 -176.0425 65.2054 -50.0446 -179.63 -76.2167 168.5333 38.9479 -148.2067 -28.398 91.7415 -3.0197 116.789 -123.0715 170.6827 -69.2202 52.0079 26.1061 146.2033 -92.5687 59.509 -60.8189 -177.2131 175.2481 54.9202 -61.4739 -55.6087 -175.9366 67.6692 59.4426 180.023 -59.1004 -56.4502 64.1301 -174.9933 174.8033 -64.6164 56.2602 -47.0034 -173.8842 68.5426 73.8678 -53.013 -170.5863 -169.5845 63.5347 -54.0386 15.5934 -166.7263 139.0938 -43.2259 -101.1685 76.5118 -89.2057 84.9457 145.9092 -39.9394 27.7905 -158.0581 -21.2368 -143.6591 96.0256 -141.0614 96.5163 -23.799 98.1145 -24.3079 -144.6231 -38.4226 -160.1458 79.0832 -157.7944 80.4824 -40.2886 81.1622 -40.561 -161.332 36.8482 158.0278 -80.2588 158.8351 -79.9853 41.7281 -80.6131 40.5664 162.2798 -0.7984 179.4734 -178.4922 1.7795 -178.7595 2.8694 -1.0484 -179.4194 179.0535 -0.379 -1.1956 179.3718 -1.5264 176.3315 -175.8073 2.0506 -174.8742 5.7893 -0.6222 -179.9587 -176.9559 -0.1987 1.4014 178.1586 178.0456 -0.0843 -2.5399 179.3302 -0.3455 178.0764 -177.6322 0.7896 0.9613 175.8652 -177.0152 -2.1113 -0.7355 179.9195 178.5907 -0.7542 175.993 -3.7344 0.7246 -179.0028 0.683 -179.6012 -179.9698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.2390999999997 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-0.01588 0.00525 -0.00237 -0.00669 0.00181 -0.00350 0.04133 0.00150 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 0.4982 -2.6883 -0.4538 2.7714 -156.0688 -167.6124 -158.0542 13.6147 2.6754 -5.7620 4.5096 -7.0339 2.5243 13.6147 2.6754 -5.7620 -64.5614 -132.8998 -13.7425 16.6486 -21.9940 -9.0236 -10.9581 -9.8431 -21.0725 15.4144 -8144.9979 -5174.7680 -1189.1636 15.3576 -20.0643 130.4503 19.7581 62.1537 -13.5554 -2692.6306 -1633.0824 -1152.6814 -76.1079 61.6188 -11.9798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2390999999997 AuxInfo=1/0/N:14,28,12,13,25,23,27,10,11,18,19,8,26,17,15,9,24,16,20,22,21,7,6,4,5,2,3,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:53OOOOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s7;s8;s6;s6;s10;s11s12;s7;s9;s1s15;s9;s15;s16;s2s18;s4s17;s3s19s20;s17;s5s21;s23;s2s3;s24s25;s5;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s18;s19;s23;s25;s26;s26;s27;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1682996 0.1384210 0.0864119 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= 310 312 313 314 314 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23871 NPrTT= 121941 LenC2= 19836 LenP2D= 60391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.93D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 309 311 313 313 313 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1282.01616793791 -1282.15047060758 -0.134302669664 -1282.42633151419 -0.275860906619 -1282.43685107422 -0.010519560030 -1282.45643916654 -0.019588092312 -1282.45852059209 -0.002081425550 -1282.45864526548 -0.000124673393 -1282.45866328457 -0.000018019094 -1282.45852087936 0.000142405219 -1282.45853845557 -0.000017576214 -1282.45853524292 0.000003212646 -1282.45853907987 -0.000003836948 -1282.45853917055 -0.000000090683 -1282.45853917283 -0.000000002279 -1282.45853917317 -0.000000000338 -1282.45853917325 -0.000000000081 -1282.45853917324 0.000000000010 -1282.45853917 17 1.278700706309e+03 -8.411545094558e+03 3.141427105631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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. 1.95998115e-01 -1.05764491e+00 -1.78531669e-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 8 8 8 8 8 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 0.017906809 -0.012453169 -0.012448251 -0.017855461 -0.019128201 0.000160737 0.008429787 -0.020473404 -0.004223492 -0.015850824 0.008279301 0.032756165 -0.015704223 0.032044689 0.014780075 -0.011257226 -0.013604511 0.003137022 -0.008839734 0.046771353 0.025542388 -0.009509337 -0.006649415 0.000981661 0.002127001 0.002019982 0.002395049 0.004400934 0.016047856 -0.017986900 0.021316851 0.006239886 0.006974327 0.006236259 0.009737179 -0.013483265 0.017115180 0.005659436 0.002914967 -0.008752115 -0.008590114 0.007542893 -0.000622926 0.006315642 -0.001263549 -0.011086572 -0.010211290 -0.002231194 0.025041740 -0.011719359 0.003447330 -0.002238895 0.003213004 0.000752562 0.011121829 -0.005195735 -0.001854402 -0.015351756 0.047558478 0.009606573 0.003699135 -0.002095650 -0.018732984 0.031922984 0.037176254 0.000163951 -0.000969236 -0.000467188 -0.012376920 0.001281405 -0.001251552 -0.011814410 0.001292017 0.000549847 -0.010893264 -0.017604319 -0.071192893 -0.008128308 -0.003660152 0.002068143 -0.009852903 -0.008976199 -0.008902478 0.004975112 0.003220545 0.000218135 -0.004452284 0.002904125 0.001661801 0.002918113 -0.004413977 0.004219634 0.009962822 -0.003017783 -0.010331253 -0.001995712 -0.007258958 0.000006622 0.001087612 -0.003412726 -0.001116669 0.005944280 -0.001866086 -0.010179708 -0.000570415 -0.001423787 0.004302594 -0.001983879 0.001204313 -0.000098778 -0.006368835 0.006128227 -0.002181280 0.000522183 0.002611453 0.002891989 0.003236990 0.005820161 0.000394154 -0.002392878 0.000815633 0.005012928 -0.001414391 -0.007224360 -0.003760814 0.000676777 -0.006204251 0.002596113 -0.001243336 0.005152993 0.000912448 -0.000196215 0.006401088 -0.003120119 -0.000248635 -0.000393789 0.000276732 -0.006356957 0.000488390 -0.003781127 0.006241738 -0.001437563 -0.001706844 -0.007042417 -0.006476789 0.002469624 0.000666233 0.008917472 -0.009863552 0.012037783 0.002245637 -0.008289176 0.004748051 -0.003908396 -0.006652221 -0.007154341 -0.002484530 0.004372676 0.002536744 0.071192893 0.012414735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1282.51206156658 -1282.51207232304 -0.000010756456 -1282.51207222213 0.000000100907 -1282.51207239326 -0.000000171132 -1282.51207240859 -0.000000015323 -1282.51207241128 -0.000000002692 -1282.51207241142 -0.000000000142 -1282.51207241140 0.000000000017 -1282.51207241 8 1.276347204846e+03 -8.300833859062e+03 3.087830733242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 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 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 V V V V V -18.806224 -18.803166 -18.797095 -18.773249 -18.767244 -13.998960 -10.012740 -9.992619 -9.966337 -9.965863 -9.959419 -9.958884 -9.956005 -9.934993 -9.930186 -9.923741 -9.921206 -9.918201 -9.914900 -9.909656 -9.908378 -9.905762 -9.900147 -9.899401 -9.899258 -9.898970 -9.898680 -9.897755 -1.021773 -0.976059 -0.943697 -0.942327 -0.937831 -0.855042 -0.787961 -0.774839 -0.751105 -0.726978 -0.682073 -0.678543 -0.676635 -0.671375 -0.667748 -0.648061 -0.619943 -0.614834 -0.593006 -0.572651 -0.566197 -0.551340 -0.540503 -0.527991 -0.521575 -0.500775 -0.494884 -0.477164 -0.462299 -0.458437 -0.454005 -0.452144 -0.439262 -0.435307 -0.427050 -0.413010 -0.409824 -0.405141 -0.395983 -0.395299 -0.392247 -0.387336 -0.381473 -0.373809 -0.370806 -0.365890 -0.361574 -0.353677 -0.352865 -0.349331 -0.345765 -0.338579 -0.327857 -0.325112 -0.319802 -0.319184 -0.314887 -0.311013 -0.309205 -0.305700 -0.303398 -0.301176 -0.296229 -0.292653 -0.287705 -0.275803 -0.265193 -0.239025 -0.234155 -0.207571 -0.202865 -0.184661 -0.178105 -0.167295 -0.041073 -0.032059 -0.022895 -0.015905 0.011568 0.029432 0.049848 0.054390 0.057787 0.075366 0.077098 0.080764 0.087275 0.091218 0.092320 0.098844 0.102526 0.104913 0.113864 0.114778 0.124099 0.125531 0.128284 0.133286 0.137505 0.140863 0.146483 0.148894 0.150970 0.154349 0.155879 0.161401 0.167738 0.171410 0.177079 0.179163 0.183032 0.183679 0.188314 0.190665 0.192341 0.195355 0.197050 0.205310 0.209205 0.212773 0.225795 0.226345 0.229425 0.233754 0.236783 0.239482 0.240762 0.244790 0.248813 0.251552 0.257483 0.264965 0.269758 0.274718 0.278204 0.286060 0.291499 0.294427 0.301737 0.305262 0.308099 0.312971 0.317579 0.324130 0.328186 0.330090 0.333408 0.337971 0.347867 0.350419 0.357486 0.360692 0.367865 0.371244 0.377884 0.385916 0.389200 0.392652 0.398672 0.400532 0.401901 0.406000 0.409641 0.412359 0.414680 0.415985 0.424431 0.431890 0.435445 0.437502 0.442329 0.449343 0.453616 0.463475 0.469731 0.477790 0.481435 0.495729 0.501307 0.514598 0.516959 0.520716 0.525841 0.539907 0.547146 0.562478 0.569301 0.571957 0.586079 0.591047 0.610035 0.619581 0.622924 0.631650 0.638356 0.649625 0.655690 0.672535 0.689499 0.707829 0.726117 0.732096 0.749609 0.759576 0.761934 0.776361 0.790365 0.798762 0.809002 0.827160 0.829214 0.845483 0.852543 0.867207 0.870247 0.877533 0.882966 0.901824 0.910900 0.929025 0.932698 0.943380 0.949774 0.960255 0.962557 0.967177 0.972939 0.980422 0.987858 0.996221 1.009354 1.013948 1.024123 1.033565 1.045002 1.049862 1.070865 1.079994 1.082989 1.093291 1.096602 1.108488 1.114007 1.126052 1.134861 1.149051 1.158234 1.159768 1.168747 1.174881 1.178841 1.194315 1.203768 1.208996 1.213163 1.228832 1.231622 1.264837 1.281379 1.294411 1.317722 1.333995 1.340695 1.382377 1.434318 1.437394 1.484061 1.526342 1.637819 1.739152 1.746697 1.754588 1.782190 1.871043 22.289254 22.383297 22.462680 22.484376 22.530041 22.538199 22.555583 22.564022 22.578682 22.581901 22.604400 22.631817 22.634519 22.657060 22.670000 22.672611 22.687992 22.705859 22.718581 22.743062 22.792547 22.798992 31.583776 41.524128 41.530968 41.555418 41.566958 41.621561 29.116441 29.116505 29.116680 29.117323 29.115935 22.047099 15.959607 15.961384 15.955033 15.953776 15.955608 15.953425 15.955825 15.956613 15.958590 15.958409 15.958503 15.954007 15.954368 15.953694 15.954885 15.953539 15.957549 15.957609 15.954424 15.954804 15.954821 15.954715 2.303994 2.530289 2.579759 2.387477 2.812557 1.798630 1.574109 1.583122 1.488253 1.540885 1.714096 1.704753 1.694651 1.692438 1.461923 1.566128 1.606117 1.712165 1.687480 1.631809 1.628249 1.640188 1.625896 1.437130 1.595324 1.731025 1.447490 1.334922 1.386960 1.493665 1.339194 1.300243 1.057237 1.581476 1.524586 1.465883 1.356540 1.501068 1.241484 1.300321 1.275206 1.380565 1.085044 1.222080 1.349207 1.383247 1.268635 1.300269 1.221191 1.420972 1.466476 1.353527 1.591631 1.609756 2.224987 1.448125 1.844984 1.653005 1.831125 1.336046 1.349485 2.062765 1.703158 1.561960 1.124518 1.659647 2.009038 1.805018 1.937339 1.718103 1.592082 1.838725 1.840406 1.984594 1.486168 1.553589 1.692972 1.816506 1.642791 2.172395 2.304063 1.938828 2.308901 1.891265 1.425116 1.167535 1.573567 1.464741 1.460970 1.359270 1.668319 1.323539 1.441880 1.364193 1.497240 1.311586 1.328075 1.505568 1.371127 1.226019 1.373222 1.310337 1.380231 1.436946 1.339201 1.371483 1.325383 1.575091 1.719362 1.586509 1.644045 1.646448 1.294847 1.267880 1.485048 1.920839 1.335842 1.548022 1.657312 1.401970 1.616316 1.758585 1.483795 1.463080 1.415298 1.441831 1.604097 1.564772 1.582117 1.593923 1.497975 1.619594 1.719369 1.409796 1.557841 1.807762 1.824162 1.686545 1.512930 1.662181 1.696660 1.373867 1.819038 1.676945 1.633081 1.708337 1.848600 1.577493 1.650721 1.790472 1.921449 1.538045 2.046873 2.161278 1.962276 1.698005 1.900104 1.935827 1.916693 1.814341 2.120542 2.409500 2.087062 1.884385 1.933053 2.205205 2.041850 2.096421 2.184285 2.254266 2.000836 1.782696 1.918848 1.931961 1.959390 2.243207 1.979350 2.278533 2.062461 1.964198 2.222303 2.246684 2.138790 2.076239 2.169433 2.136473 1.976194 1.860093 1.854207 2.520437 2.678399 2.152211 3.035172 3.087840 1.977137 2.168796 2.077425 2.372504 2.343344 2.510448 2.462946 2.531608 2.308508 2.587327 2.586436 2.355738 2.384781 2.477824 2.491286 2.518814 2.602225 2.809295 2.626125 2.618601 2.912819 2.839635 2.896677 2.605068 2.902656 2.860337 2.947756 2.922779 2.874592 2.868170 2.910893 2.965668 2.797898 2.804034 2.783122 2.850095 2.819433 2.817688 2.876415 2.832307 2.804758 2.716463 2.779322 2.677025 2.645641 2.693198 2.691819 2.814811 2.756344 2.779260 2.811997 2.705997 2.929235 2.795381 2.830141 2.770139 2.821991 2.842624 2.772207 2.717962 2.834794 2.911624 2.967052 2.799637 3.043736 2.903821 2.846562 2.801120 3.220613 2.912706 2.932115 2.898548 2.908798 3.491767 4.028188 5.100119 5.200217 5.402387 5.505264 5.481862 57.407080 57.405428 57.392676 57.407847 57.391510 57.411805 57.417852 57.406996 57.403888 57.410237 57.410287 57.394673 57.384013 57.401802 57.374538 57.396084 57.397714 57.401523 57.401295 57.396454 57.385406 57.383349 80.071065 105.844918 105.845068 105.838371 105.841561 105.839164 1.276347204846D+03 PT37147.500S 2017-07-20T21:21:25.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13220 0.85941 0.93277 0.91459 1.16789 1.03683 1.27561 0.33586 0.17708 0.42676 1.13233 0.85928 0.95245 0.89466 1.13042 0.98611 1.33205 0.33223 0.15248 0.44905 1.13233 0.85927 0.95376 0.89287 1.08247 1.03226 1.33192 0.26525 0.21172 0.45328 1.13222 0.85951 0.94511 0.88301 1.31452 1.13585 1.04037 0.45707 0.35049 0.26621 1.13215 0.85960 0.93085 0.88765 1.05529 1.13827 1.29639 0.19854 0.36179 0.40646 1.15943 0.83065 0.83502 0.80738 0.92588 1.13424 0.96379 0.05696 0.30554 0.09268 1.17445 0.81384 0.75044 0.44973 0.88881 0.73239 0.88787 -0.02410 -0.04836 -0.01998 1.17421 0.81401 0.71868 0.68313 0.85468 0.90640 0.93387 0.05626 0.21665 0.22326 1.17419 0.81387 0.71259 0.66566 0.87886 0.86953 0.92240 0.11275 0.05104 0.20408 1.17424 0.81413 0.73080 0.62342 0.92169 0.94525 0.80397 0.12934 0.17160 0.07652 1.17424 0.81413 0.73115 0.62087 0.79329 0.93667 0.93959 0.04721 0.16461 0.16859 1.17424 0.81419 0.72539 0.60216 0.86273 0.92117 0.90282 0.09560 0.22141 0.16055 1.17424 0.81420 0.72558 0.60015 0.90811 0.90781 0.87072 0.16681 0.19076 0.11752 1.17417 0.81420 0.72363 0.71567 0.93670 0.93918 0.86522 0.23603 0.27309 0.14686 1.17425 0.81391 0.74125 0.38442 0.89904 0.90124 0.82900 -0.31686 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85924 0.94654 0.92955 1.14658 1.01757 1.23709 0.35331 0.22422 0.44121 1.13242 0.85925 0.95335 0.91333 1.11843 0.95505 1.33039 0.35114 0.18498 0.46988 1.13242 0.85924 0.95431 0.91142 1.10380 0.99141 1.30782 0.31963 0.22484 0.46064 1.13230 0.85944 0.94603 0.90282 1.16103 1.25289 1.04212 0.36636 0.47456 0.29218 1.13232 0.85942 0.94179 0.90787 1.16116 1.17585 1.09177 0.34578 0.40999 0.26503 1.15924 0.83099 0.81360 0.76222 0.96532 1.13116 0.96174 0.11335 0.27426 0.13329 1.17461 0.81381 0.75358 0.47132 0.87143 0.71440 0.86775 -0.01955 0.00036 -0.00533 1.17426 0.81403 0.71970 0.67739 0.85049 0.89293 0.93133 0.03537 0.17515 0.24200 1.17427 0.81388 0.71233 0.69359 0.87012 0.86938 0.89702 0.07042 0.07386 0.13595 1.17434 0.81422 0.73246 0.63522 0.90099 0.93630 0.78963 0.11114 0.18559 0.09084 1.17434 0.81422 0.73286 0.63682 0.78631 0.92627 0.91449 0.05806 0.16677 0.16123 1.17429 0.81424 0.72422 0.63297 0.85347 0.92424 0.88200 0.10230 0.23334 0.12549 1.17429 0.81422 0.72428 0.63841 0.91434 0.89936 0.84655 0.20918 0.16825 0.07151 1.17419 0.81424 0.72270 0.72526 0.94047 0.92966 0.86049 0.24767 0.24298 0.13978 1.17428 0.81392 0.73680 0.43310 0.89192 0.88364 0.83631 -0.26549 -0.04510 0.25083 1.17441 0.81385 0.76279 0.39303 0.87267 0.84515 0.82283 0.02117 -0.05652 0.18348 1.17432 0.81387 0.74146 0.41859 0.86082 0.83796 0.90362 -0.07763 0.11528 -0.19922 1.17428 0.81402 0.74145 0.57518 0.94904 0.89488 0.80147 0.21924 0.08420 0.23954 1.17425 0.81411 0.73958 0.56747 0.94259 0.88536 0.83045 0.17909 0.13579 0.25882 1.17433 0.81392 0.76338 0.34496 0.86634 0.83484 0.87429 0.00493 -0.03481 0.20220 1.17439 0.81381 0.76071 0.39693 0.92087 0.86874 0.75473 0.13620 0.18917 0.07285 1.17438 0.81391 0.77013 0.33205 0.93827 0.78577 0.83889 -0.02522 -0.03229 0.19787 1.17435 0.81399 0.74830 0.55642 0.89771 0.82984 0.89654 0.18106 0.20795 0.07582 1.17439 0.81394 0.76430 0.34762 0.82624 0.80216 0.91806 0.10179 0.13149 -0.07375 1.17438 0.81415 0.75047 0.53215 0.87690 0.81350 0.92678 0.02348 0.17763 0.15457 1.17462 0.81399 0.77639 0.61773 0.64746 0.83147 1.01406 0.05739 0.06260 0.21132 1.17437 0.81404 0.75066 0.56483 0.90544 0.81777 0.89643 0.13687 0.20997 0.08916 1.17437 0.81433 0.74820 0.68845 0.92316 0.94953 0.75477 0.17271 0.19756 0.09710 0.51369 0.22356 0.51218 0.24246 0.51677 0.29456 0.51463 0.25216 0.51764 0.26587 0.51831 0.25376 0.51339 0.27126 0.51461 0.25738 0.51455 0.26262 0.51394 0.26331 0.51391 0.26650 0.51084 0.23140 0.50807 0.26593 0.51249 0.24117 0.51039 0.21192 0.50767 0.22170 0.51434 0.22292 0.51589 0.25705 0.51448 0.25818 0.51508 0.24561 0.51151 0.23555 0.48239 0.16802 0.50906 0.23063 0.51285 0.27826 0.51437 0.25699 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 O O O O O 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 -0.287737 -0.268206 -0.265529 -0.429745 -0.290994 -0.145166 0.357621 -0.512670 -0.310813 -0.370739 -0.371372 -0.466569 -0.460370 -0.797429 0.289800 0.167137 0.410920 -0.493309 -0.527504 0.155614 -0.088407 0.206248 -0.381997 0.193759 -0.243999 -0.207009 -0.359540 -0.520175 0.262754 0.245365 0.188669 0.233214 0.216487 0.227928 0.215351 0.228010 0.222828 0.222750 0.219585 0.257759 0.226004 0.246340 0.277687 0.270626 0.262739 0.227063 0.227339 0.239314 0.252941 0.349589 0.260312 0.208893 0.228635 0.00000 8.90608862e-01 -3.86948335e-02 7.85017872e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2637 -0.0984 1.9953 3.0192 -160.1274 -163.3919 -155.7223 13.6844 -2.0760 0.4298 -0.3802 -3.6447 4.0249 13.6844 -2.0760 0.4298 5.3618 -113.8342 38.1165 30.0121 34.2275 39.2064 -23.6380 13.7225 13.0305 -14.9458 -7979.4528 -5881.2732 -1310.0842 218.3634 -235.3047 335.3441 -267.3761 -40.7950 -283.2630 -2700.7915 -1527.2515 -1313.9604 -66.9210 -47.5130 26.7215 0 -1282.5120724 7.423E-9 1.575E-5 -0.2826686,-2.7097177,2.9923863,10.1740537,-1.5434574,0.3195222 C01 [X(C22H25N1O5)] 0.8906089 -0.0386948 0.7850179 @ -0.000018825 -0.000056893 0.000018953 0.000025110 -0.000012506 -0.000015773 -0.000011353 0.000020393 -0.000003815 0.000011796 -0.000008573 -0.000023994 0.000009764 0.000003061 -0.000011602 0.000053208 0.000062202 -0.000002268 -0.000042075 0.000000046 0.000000212 0.000017660 -0.000011058 -0.000001337 -0.000002144 0.000006153 0.000030554 -0.000036042 -0.000025130 0.000019824 -0.000014306 -0.000034472 0.000003215 0.000031602 0.000014201 0.000015590 0.000000803 0.000002280 -0.000004540 0.000002586 -0.000003409 -0.000003482 -0.000023609 -0.000022653 -0.000002417 0.000052434 0.000038431 -0.000012346 0.000011732 -0.000011503 -0.000034177 0.000014320 0.000020219 0.000000093 -0.000007177 0.000012068 -0.000004393 -0.000035805 -0.000012680 0.000006707 0.000009633 0.000012470 0.000038163 0.000024540 -0.000039114 -0.000007191 -0.000010406 0.000001837 0.000008842 -0.000026776 0.000007305 -0.000005557 -0.000002271 0.000005154 -0.000003703 -0.000016755 0.000043750 -0.000004548 0.000012752 -0.000002622 -0.000003610 -0.000008799 -0.000001485 0.000009744 0.000002142 0.000006079 0.000002802 0.000003904 0.000003018 0.000004207 -0.000008656 0.000001422 -0.000010750 0.000002644 0.000002154 -0.000010165 -0.000005662 0.000002110 0.000001819 -0.000002866 0.000000737 0.000005609 -0.000001786 -0.000000572 0.000001720 0.000001460 -0.000004992 -0.000000695 0.000003338 0.000000111 -0.000000126 0.000001125 0.000000644 0.000004276 -0.000005707 -0.000003887 0.000003563 -0.000001229 -0.000002928 -0.000001744 0.000002094 -0.000002445 0.000003819 -0.000004375 -0.000002055 0.000000086 -0.000002939 -0.000001210 -0.000001297 0.000000397 -0.000005794 -0.000002476 0.000000863 0.000000861 -0.000001120 0.000000832 0.000004043 -0.000002074 0.000000884 -0.000005206 0.000001880 -0.000000973 -0.000002752 -0.000001507 -0.000000977 0.000003891 -0.000001381 -0.000013619 -0.000000748 0.000002603 0.000001434 0.000001152 0.000001568 0.000001349 -0.000002251 -0.000004792 0.000004725 0.000001144 -0.000002964 358.2390999999997 AuxInfo=1/0/N:14,28,12,13,25,23,27,10,11,18,19,8,26,17,15,9,24,16,20,22,21,7,6,4,5,2,3,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:53OOOOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s7;s8;s6;s6;s10;s11s12;s7;s9;s1s15;s9;s15;s16;s2s18;s4s17;s3s19s20;s17;s5s21;s23;s2s3;s24s25;s5;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s18;s19;s23;s25;s26;s26;s27;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000146599 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H25NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.2390999999997 0 1 AuxInfo=1/0/N:14,28,12,13,25,23,27,10,11,18,19,8,26,17,15,9,24,16,20,22,21,7,6,4,5,2,3,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:53OOOOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s7;s8;s6;s6;s10;s11s12;s7;s9;s1s15;s9;s15;s16;s2s18;s4s17;s3s19s20;s17;s5s21;s23;s2s3;s24s25;s5;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s18;s19;s23;s25;s26;s26;s27;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22308.inp" -scrdir="/scratch/" chk=000146599-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 000146599 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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| 0.000349 0.000069 0.073488 0.023718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.754556e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2654.1438945561 330 772 330 102 102 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 53 53 53 1.00e+00 60 F C22H25NO5 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 0 358.2390999999997 AuxInfo=1/0/N:14,28,12,13,25,23,27,10,11,18,19,8,26,17,15,9,24,16,20,22,21,7,6,4,5,2,3,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:53OOOOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s7;s8;s6;s6;s10;s11s12;s7;s9;s1s15;s9;s15;s16;s2s18;s4s17;s3s19s20;s17;s5s21;s23;s2s3;s24s25;s5;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s18;s19;s23;s25;s26;s26;s27;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1682996 0.1384210 0.0864119 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= 23871 NPrTT= 121941 LenC2= 19836 LenP2D= 60391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.93D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 313 313 314 314 314 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1282.10688233874 -1282.20991345166 -0.103031112918 -1282.46114709707 -0.251233645414 -1282.48209406659 -0.020946969515 -1282.50896905663 -0.026874990044 -1282.51177367699 -0.002804620362 -1282.51199592945 -0.000222252453 -1282.51202239164 -0.000026462194 -1282.51202878517 -0.000006393530 -1282.51205076145 -0.000021976277 -1282.51206196723 -0.000011205781 -1282.51205969056 0.000002276670 -1282.51206225779 -0.000002567233 -1282.51206233394 -0.000000076148 -1282.51206233455 -0.000000000609 -1282.51206233461 -0.000000000064 -1282.51206233467 -0.000000000060 -1282.51206233 17 1.276347234082e+03 -8.300834220297e+03 3.087831029325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 939524096 MDV= 939300103 LenX= 939300103 LenY= 939190762 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523232 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= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 4.79D+02 9.68D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 1.86D+02 3.21D+00. 159 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 8.77D-01 7.43D-02. 159 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 9.99D-04 3.93D-03. 106 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 1.13D-07 2.16D-05. 10 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 9.08D-12 4.33D-07. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 5.21D-15 6.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 755 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.667 8.223 297.702 0.400 15.495 202.863 515.099 35.332 503.447 9.823 56.836 378.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11537.100S 2017-07-20T22:10:04.000+02:00 -18.80622 -18.80317 -18.79709 -18.77324 -18.76725 -13.99895 -10.01274 -9.99262 -9.96634 -9.96585 -9.95942 -9.95888 -9.95600 -9.93499 -9.93018 -9.92375 -9.92120 -9.91820 -9.91490 -9.90965 -9.90838 -9.90575 -9.90015 -9.89940 -9.89926 -9.89897 -9.89868 -9.89777 -1.02177 -0.97606 -0.94369 -0.94233 -0.93783 -0.85504 -0.78796 -0.77484 -0.75111 -0.72698 -0.68207 -0.67854 -0.67663 -0.67138 -0.66775 -0.64806 -0.61994 -0.61483 -0.59300 -0.57265 -0.56619 -0.55134 -0.54050 -0.52799 -0.52157 -0.50077 -0.49489 -0.47716 -0.46229 -0.45843 -0.45400 -0.45215 -0.43926 -0.43530 -0.42705 -0.41301 -0.40982 -0.40514 -0.39598 -0.39530 -0.39225 -0.38733 -0.38148 -0.37381 -0.37081 -0.36589 -0.36158 -0.35368 -0.35287 -0.34933 -0.34576 -0.33858 -0.32786 -0.32511 -0.31980 -0.31918 -0.31489 -0.31101 -0.30920 -0.30570 -0.30340 -0.30117 -0.29623 -0.29265 -0.28771 -0.27580 -0.26519 -0.23903 -0.23415 -0.20757 -0.20286 -0.18466 -0.17810 -0.16729 -0.04106 -0.03206 -0.02289 -0.01590 0.01157 0.02944 0.04985 0.05439 0.05780 0.07537 0.07710 0.08075 0.08727 0.09122 0.09232 0.09884 0.10253 0.10492 0.11386 0.11478 0.12409 0.12553 0.12828 0.13327 0.13752 0.14086 0.14648 0.14890 0.15095 0.15436 0.15587 0.16140 0.16773 0.17140 0.17709 0.17916 0.18304 0.18369 0.18832 0.19067 0.19235 0.19537 0.19705 0.20531 0.20920 0.21278 0.22579 0.22635 0.22942 0.23375 0.23679 0.23949 0.24077 0.24479 0.24881 0.25156 0.25749 0.26497 0.26977 0.27474 0.27819 0.28607 0.29151 0.29443 0.30174 0.30524 0.30811 0.31300 0.31760 0.32414 0.32819 0.33011 0.33341 0.33799 0.34785 0.35043 0.35748 0.36064 0.36787 0.37125 0.37790 0.38592 0.38918 0.39264 0.39865 0.40053 0.40189 0.40599 0.40963 0.41233 0.41467 0.41597 0.42442 0.43189 0.43542 0.43749 0.44234 0.44937 0.45360 0.46348 0.46973 0.47777 0.48143 0.49570 0.50130 0.51463 0.51694 0.52067 0.52583 0.53993 0.54710 0.56246 0.56928 0.57191 0.58607 0.59105 0.61002 0.61957 0.62292 0.63164 0.63833 0.64964 0.65567 0.67246 0.68949 0.70785 0.72612 0.73209 0.74959 0.75954 0.76195 0.77638 0.79038 0.79877 0.80900 0.82717 0.82919 0.84548 0.85257 0.86722 0.87025 0.87751 0.88298 0.90182 0.91093 0.92900 0.93269 0.94336 0.94978 0.96025 0.96255 0.96717 0.97293 0.98041 0.98783 0.99624 1.00936 1.01392 1.02412 1.03357 1.04499 1.04984 1.07091 1.07999 1.08299 1.09329 1.09660 1.10848 1.11404 1.12607 1.13486 1.14905 1.15823 1.15977 1.16875 1.17490 1.17885 1.19432 1.20378 1.20899 1.21314 1.22882 1.23162 1.26485 1.28142 1.29443 1.31774 1.33399 1.34069 1.38235 1.43432 1.43740 1.48408 1.52635 1.63784 1.73909 1.74671 1.75457 1.78219 1.87101 22.28926 22.38330 22.46267 22.48437 22.53005 22.53820 22.55558 22.56402 22.57869 22.58190 22.60440 22.63181 22.63451 22.65706 22.67000 22.67261 22.68800 22.70586 22.71859 22.74307 22.79255 22.79900 31.58379 41.52413 41.53096 41.55542 41.56696 41.62155 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 O O O O O 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 -0.287685 -0.268235 -0.265566 -0.429710 -0.291018 -0.145151 0.357524 -0.512638 -0.310896 -0.370404 -0.371588 -0.466696 -0.460272 -0.797555 0.289513 0.167261 0.410896 -0.493249 -0.527467 0.155659 -0.088462 0.206308 -0.382051 0.193896 -0.244015 -0.207050 -0.359614 -0.520074 0.262752 0.245341 0.188732 0.233166 0.216430 0.227996 0.215403 0.228017 0.222830 0.222748 0.219558 0.257803 0.226048 0.246459 0.277670 0.270584 0.262746 0.227082 0.227348 0.239339 0.252946 0.349588 0.260283 0.208870 0.228601 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 28 O O O O O N C C C C C C C C C C C C C C C C C C C C C C -0.287685 -0.268235 -0.265566 -0.080122 -0.291018 -0.145151 0.357524 -0.004545 -0.122164 0.079192 0.071811 -0.015849 -0.017966 -0.067245 0.289513 0.167261 0.410896 -0.215579 -0.256883 0.155659 -0.088462 0.206308 -0.119304 0.193896 -0.016933 0.259636 -0.106669 0.177680 0.00000 8.87889567e-01 -1.88638010e-01 -7.66911499e-01 3.00666777e+02 8.22284123e+00 2.97701728e+02 4.00497717e-01 1.54952683e+01 2.02862764e+02 -6.7814 -0.9090 -0.0005 -0.0003 -0.0001 5.2307 13.4270 32.7166 43.2746 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2965 32.6478 43.2512 45.8153 53.2450 71.3193 75.1107 96.9735 101.7017 109.1290 123.0668 143.7226 164.5968 171.0628 188.4181 196.9318 231.9207 239.3185 244.1464 259.2070 266.3862 280.4298 294.1283 310.1691 330.6866 334.1141 349.5651 360.7809 362.9145 397.3787 418.9527 438.2873 447.8749 487.8687 499.1622 531.7242 546.4969 554.2263 565.6013 574.3596 593.7628 611.1336 626.4487 644.5061 673.6826 680.8506 704.5111 726.3182 737.1382 744.9402 758.5834 779.4073 797.9573 808.2560 817.3246 837.0066 848.7566 849.9025 874.9402 879.3879 891.5550 901.9676 911.4952 918.2985 928.1113 935.0624 967.3404 971.8427 978.8468 987.7483 1002.3921 1023.5752 1045.9070 1065.5821 1070.8315 1073.6619 1085.0035 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