Gaussian 09 GINC-KIMIK2023 CBGUSER 000062071 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.22409999999985 0 1 AuxInfo=1/0/N:21,22,9,11,12,17,8,4,5,3,10,14,15,19,20,6,18,2,13,16,7,1/E:(1,2)(4,5)(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,19.3,20.3/rA:58OCCCCCCCCCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s1s6;s5;s2;s8;s7;s7;s10;s13;s13;;s1;s16;s14s16;s15s16;s18;s18;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s17;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28411.inp" -scrdir="/scratch/" chk=000062071.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 000062071 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 16 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 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 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 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 2 2 3 3 3 4 4 4 5 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 15 15 16 16 16 17 17 17 18 18 18 19 20 21 21 21 22 22 22 7 17 3 5 9 23 4 24 25 6 26 27 8 28 29 7 30 31 11 12 10 32 33 34 35 36 13 37 38 39 40 41 42 43 44 14 15 19 45 20 46 18 19 20 47 48 49 21 22 50 51 52 53 54 55 56 57 58 1.4298 1.4181 1.5456 1.5421 1.5334 1.0967 1.5361 1.0982 1.098 1.535 1.0958 1.0953 1.535 1.0971 1.0932 1.5439 1.0983 1.095 1.5291 1.5323 1.5351 1.097 1.095 1.0952 1.094 1.0955 1.5095 1.0977 1.0978 1.0954 1.096 1.0962 1.0961 1.0971 1.0943 1.3949 1.3948 1.3949 1.0868 1.3947 1.0868 1.4914 1.3949 1.3949 1.0929 1.092 1.0958 1.5404 1.5405 1.0986 1.0865 1.0868 1.0952 1.0954 1.0953 1.0953 1.0954 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A108 A109 7 3 3 3 5 5 9 2 2 2 4 4 24 3 3 3 6 6 26 2 2 2 8 8 28 4 4 4 7 7 30 1 1 1 6 6 11 5 5 5 10 10 32 2 2 2 34 34 35 8 8 8 13 13 37 7 7 7 39 39 40 7 7 7 42 42 43 10 10 14 13 13 19 13 13 20 18 18 19 1 1 1 47 47 48 16 16 16 21 21 22 14 14 16 15 15 16 18 18 18 53 53 54 18 18 18 56 56 57 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 5 9 23 9 23 23 4 24 25 24 25 25 6 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 6 11 12 11 12 12 10 32 33 32 33 33 34 35 36 35 36 36 13 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 14 15 15 19 45 45 20 46 46 19 20 20 47 48 49 48 49 49 21 22 50 22 50 50 16 51 51 16 52 52 53 54 55 54 55 55 56 57 58 57 58 58 111.2106 112.0626 108.9898 108.5401 111.7478 108.5429 106.7697 116.6 108.6402 109.0572 107.9059 108.0264 106.1196 113.816 105.965 109.8295 110.1686 110.1494 106.5942 113.5153 109.6333 107.9133 109.5743 108.7066 107.2957 114.2888 108.5194 108.4883 109.4985 109.4837 106.2488 109.3355 107.459 107.7711 112.5547 109.8713 109.708 112.7777 109.4332 110.1551 109.8962 107.2029 107.2075 111.2348 111.5896 110.8119 108.3694 107.9285 106.7199 113.6888 109.0194 109.7981 109.0777 109.4569 105.4704 112.8482 111.4112 110.943 107.618 105.8924 107.8344 111.0204 110.0408 113.1315 105.7964 109.2605 107.2655 119.9846 120.0206 119.9949 120.0033 120.7955 119.2006 120.0078 120.6629 119.3291 119.9788 120.0131 120.0081 112.9079 113.7984 106.4694 111.4922 105.6137 105.811 112.4813 112.4755 108.8513 109.8135 106.4374 106.415 119.9914 118.7513 121.2573 119.9945 119.0502 120.9553 112.0484 110.6844 110.5288 107.8754 107.7447 107.7988 111.9546 110.5077 110.7912 107.7148 107.8411 107.8733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 7 7 7 5 5 5 9 9 9 23 23 23 3 3 3 9 9 9 23 23 23 3 3 3 5 5 5 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 1 1 1 6 6 6 12 12 12 1 1 1 6 6 6 11 11 11 5 5 5 32 32 32 33 33 33 8 8 37 37 38 38 10 10 15 15 10 10 14 14 13 13 45 45 13 13 46 46 19 19 19 20 20 20 18 18 20 20 18 18 19 19 16 16 16 22 22 22 50 50 50 16 16 16 21 21 21 50 50 50 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 7 7 7 17 17 17 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 6 11 12 47 48 49 4 24 25 4 24 25 4 24 25 8 28 29 8 28 29 8 28 29 34 35 36 34 35 36 34 35 36 6 26 27 6 26 27 6 26 27 7 30 31 7 30 31 7 30 31 10 32 33 10 32 33 10 32 33 1 11 12 1 11 12 1 11 12 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 13 37 38 13 37 38 13 37 38 14 15 14 15 14 15 19 45 19 45 20 46 20 46 16 51 16 51 16 52 16 52 21 22 50 21 22 50 14 51 14 51 15 52 15 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 -62.4391 60.0055 178.1716 -68.7785 59.6161 175.7778 58.1123 -179.7604 -64.5129 -177.6739 -55.5467 59.7009 -61.7456 60.3817 175.6292 -177.8777 59.2237 -57.3309 59.4594 -63.4391 -179.9938 -58.0214 179.08 62.5254 -69.6761 169.1678 50.3903 54.7232 -66.4329 174.7896 173.265 52.1089 -66.6686 57.0086 178.2247 -67.0078 -65.502 55.7142 170.4816 -179.8316 -58.6155 56.152 179.7545 57.2503 -57.7836 60.9113 -61.593 -176.6269 -56.402 -178.9063 66.0598 -179.1917 58.1556 -59.468 -56.2607 -178.9134 63.463 60.7103 -61.9424 -179.566 -159.9171 80.7405 -41.8335 -37.9476 -157.2901 80.136 78.1651 -41.1774 -163.7513 -75.7153 45.4836 165.6368 44.7133 165.9121 -73.9346 167.3791 -71.4221 48.7311 65.5739 -51.2081 -171.1668 -53.4742 -170.2561 69.7852 -177.7164 65.5016 -54.4571 -62.8773 175.2004 60.1157 59.516 -62.4064 -177.491 175.7091 53.7867 -61.298 89.9971 -89.9745 -148.1129 31.9155 -33.1826 146.8457 -179.9805 0.3045 -0.0088 -179.7238 179.9879 0.1233 0.0162 -179.8484 -0.0012 -179.9897 179.7184 -0.2701 -0.0138 -179.9404 179.8527 -0.0739 -62.2632 62.3616 -179.9664 117.6832 -117.692 -0.02 179.95 -0.0617 0.0036 179.9919 -179.9426 -0.0173 0.0038 179.929 64.3718 -56.0857 -175.4441 -61.7046 177.8379 58.4795 -176.5057 63.0368 -56.3216 -65.3454 174.5854 55.0789 60.7343 -59.335 -178.8415 175.5496 55.4804 -64.0262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 327 348 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 58 58 58 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= 20910 NPrTT= 102948 LenC2= 18494 LenP2D= 56117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.77D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00190 0.00234 0.00239 0.00258 0.00270 0.00301 0.00320 0.00335 0.00358 0.00426 0.00453 0.00486 0.00547 0.01336 0.01466 0.01639 0.01685 0.02137 0.02155 0.02158 0.02164 0.02177 0.02222 0.02770 0.03321 0.03341 0.03402 0.03433 0.03664 0.03834 0.04228 0.04555 0.04613 0.04703 0.04725 0.04755 0.04790 0.04886 0.04983 0.05192 0.05362 0.05381 0.05402 0.05426 0.05465 0.05476 0.05506 0.05529 0.05594 0.05713 0.05736 0.05796 0.06390 0.07162 0.07583 0.08395 0.08564 0.08668 0.08825 0.08937 0.09431 0.09736 0.10648 0.12302 0.12363 0.12562 0.12760 0.12955 0.13498 0.15286 0.15674 0.15822 0.15904 0.15945 0.15973 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16007 0.16012 0.16023 0.16037 0.16057 0.16093 0.16138 0.16185 0.16252 0.16436 0.16915 0.17318 0.17944 0.18489 0.18646 0.21539 0.21889 0.22057 0.22674 0.22963 0.23715 0.24081 0.25007 0.25241 0.27565 0.28262 0.28410 0.28444 0.28627 0.28757 0.28965 0.29230 0.29413 0.29512 0.29866 0.30848 0.31015 0.31774 0.33480 0.33596 0.33792 0.33853 0.33918 0.33921 0.33956 0.33960 0.33980 0.34024 0.34037 0.34054 0.34106 0.34117 0.34155 0.34163 0.34167 0.34176 0.34186 0.34194 0.34208 0.34210 0.34224 0.34236 0.34251 0.34313 0.34323 0.34350 0.34447 0.34568 0.34741 0.34815 0.35039 0.35189 0.35195 0.35259 0.35425 0.36802 0.41996 0.42778 0.43420 0.46043 0.46350 0.46549 0.47929 0.49679 0.84594 RFO step: Lambda=-8.32299037D-09. 1 2 0.00114884 0.00000096 0.00000059 0.00000000 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 A108 A109 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 2.83801 2.76108 2.93986 2.93265 2.92467 2.10048 2.93107 2.09803 2.09944 2.92416 2.09382 2.09227 2.92001 2.10094 2.09206 2.93702 2.09556 2.09343 2.92226 2.91136 2.94284 2.09728 2.09287 2.09372 2.08770 2.09083 2.88007 2.09424 2.09343 2.08903 2.08869 2.08740 2.08620 2.08603 2.08620 2.68103 2.68116 2.66910 2.07379 2.66977 2.07451 2.89500 2.68185 2.68030 2.09680 2.09652 2.08374 2.93174 2.93486 2.09601 2.07321 2.07450 2.09030 2.08836 2.08999 2.09008 2.09012 2.08780 2.04289 1.95387 1.91286 1.88495 1.95458 1.87658 1.87776 2.02996 1.88548 1.89309 1.89548 1.89765 1.85454 1.97931 1.88193 1.91579 1.91466 1.91349 1.85429 1.99558 1.90243 1.90753 1.90889 1.88755 1.85682 2.01391 1.91125 1.89263 1.88236 1.89378 1.86436 1.90405 1.92743 1.77504 1.95987 1.95387 1.93490 1.97823 1.90622 1.92232 1.90138 1.89112 1.86081 1.93219 1.95527 1.93526 1.88213 1.87893 1.87710 1.98581 1.89114 1.89764 1.90814 1.91522 1.86171 1.96127 1.91561 1.92737 1.89681 1.87718 1.88351 1.91910 1.91658 1.94497 1.88601 1.90116 1.89487 2.12410 2.10629 2.05276 2.11681 2.07924 2.08710 2.11369 2.08296 2.08647 2.11997 2.10998 2.05296 1.96356 1.97051 1.83539 1.89360 1.90001 1.89825 1.95782 1.94105 1.87506 1.93169 1.87780 1.87650 2.11349 2.07987 2.08980 2.11663 2.08715 2.07933 1.94006 1.94219 1.92996 1.88033 1.88003 1.88898 1.93587 1.93110 1.94015 1.88243 1.88059 1.89169 -1.16444 0.99753 3.05226 -1.04250 1.10800 -3.10805 0.99041 3.12592 -1.15404 -3.11304 -0.97752 1.02570 -1.07218 1.06333 3.06656 -3.03448 1.10653 -0.91619 1.09226 -1.04991 -3.07263 -0.96692 -3.10909 1.15137 -1.14884 3.03276 0.93546 1.03049 -1.07110 3.11478 3.08897 0.98738 -1.10992 0.96517 3.08877 -1.18158 -1.16509 0.95852 2.97135 3.10723 -1.05235 0.96048 3.01311 0.88596 -1.14234 0.90791 -1.21925 3.03563 -1.12205 3.03398 1.00568 3.00630 0.88297 -1.15506 -1.13823 3.02162 0.98360 0.87704 -1.24629 2.99887 -3.13941 1.00110 -1.18863 -0.99682 -3.13949 0.95397 1.01666 -1.12601 2.96744 -1.28427 0.82851 2.90293 0.84516 2.95794 -1.25082 3.04521 -1.12519 0.94923 1.02386 -1.04916 3.13374 -1.00659 -3.07962 1.10329 3.07320 1.00017 -1.10011 -1.16951 2.98751 0.97049 0.95652 -1.16964 3.09653 2.97446 0.84830 -1.16872 1.85463 -1.27785 -2.31184 0.83887 -0.27569 2.87502 -3.13790 0.01265 -0.00516 -3.13779 3.13763 -0.01593 0.00480 3.13442 -0.00077 -3.13398 3.13183 -0.00138 0.00150 3.13022 -3.12810 0.00062 -1.04557 1.12838 -3.10571 2.12159 -1.98765 0.06145 -3.10986 0.02331 0.00698 3.14014 3.10964 -0.01914 -0.00734 -3.13612 1.08362 -1.01223 -3.11223 -1.09550 3.09184 0.99184 -3.14105 1.04628 -1.05372 -1.10439 3.09045 0.98762 1.08422 -1.00413 -3.10696 3.13058 1.04222 -1.06060 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00002 -0.00006 -0.00008 -0.00007 -0.00004 -0.00006 -0.00005 -0.00024 -0.00022 -0.00022 -0.00021 -0.00020 -0.00020 -0.00022 -0.00020 -0.00020 -0.00014 -0.00016 -0.00013 -0.00013 -0.00014 -0.00011 -0.00013 -0.00015 -0.00012 -0.00012 -0.00012 -0.00015 -0.00011 -0.00011 -0.00013 -0.00009 -0.00009 -0.00012 -0.00036 -0.00031 -0.00032 -0.00032 -0.00027 -0.00028 -0.00035 -0.00030 -0.00031 0.00032 0.00027 0.00034 0.00035 0.00030 0.00037 0.00033 0.00028 0.00034 -0.00007 -0.00006 -0.00008 -0.00005 -0.00003 -0.00005 -0.00009 -0.00007 -0.00009 0.00055 0.00056 0.00060 0.00052 0.00053 0.00058 0.00059 0.00060 0.00065 0.00004 0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00066 0.00064 0.00069 0.00068 0.00069 0.00068 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00004 0.00000 0.00005 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00127 0.00127 0.00120 0.00157 0.00157 0.00151 0.00023 0.00026 -0.00006 -0.00004 -0.00027 -0.00026 0.00002 0.00004 0.00012 0.00006 0.00009 0.00020 0.00014 0.00016 0.00019 0.00013 0.00016 0.00009 0.00007 0.00004 0.00019 0.00017 0.00014 0.00017 0.00016 0.00013 2.83787 2.76113 2.93988 2.93264 2.92467 2.10048 2.93109 2.09803 2.09944 2.92415 2.09382 2.09227 2.92002 2.10094 2.09207 2.93704 2.09557 2.09343 2.92230 2.91138 2.94284 2.09728 2.09287 2.09373 2.08771 2.09084 2.88008 2.09425 2.09343 2.08903 2.08870 2.08740 2.08620 2.08604 2.08620 2.68103 2.68116 2.66911 2.07379 2.66978 2.07451 2.89503 2.68185 2.68030 2.09679 2.09652 2.08374 2.93173 2.93489 2.09601 2.07320 2.07451 2.09030 2.08836 2.08999 2.09008 2.09012 2.08781 2.04291 1.95386 1.91289 1.88493 1.95460 1.87658 1.87774 2.02997 1.88547 1.89308 1.89546 1.89767 1.85454 1.97929 1.88193 1.91584 1.91465 1.91346 1.85429 1.99562 1.90245 1.90751 1.90887 1.88753 1.85682 2.01394 1.91128 1.89264 1.88233 1.89374 1.86436 1.90407 1.92748 1.77504 1.95983 1.95388 1.93487 1.97816 1.90623 1.92232 1.90138 1.89118 1.86080 1.93221 1.95524 1.93527 1.88213 1.87893 1.87711 1.98577 1.89118 1.89765 1.90817 1.91520 1.86170 1.96129 1.91561 1.92732 1.89681 1.87719 1.88351 1.91917 1.91651 1.94496 1.88600 1.90117 1.89487 2.12406 2.10634 2.05276 2.11683 2.07922 2.08710 2.11368 2.08297 2.08647 2.12000 2.10996 2.05295 1.96357 1.97044 1.83536 1.89364 1.90004 1.89828 1.95798 1.94090 1.87505 1.93169 1.87778 1.87652 2.11348 2.07986 2.08982 2.11665 2.08714 2.07932 1.94013 1.94222 1.92993 1.88033 1.87999 1.88896 1.93579 1.93112 1.94017 1.88246 1.88058 1.89170 -1.16400 0.99796 3.05268 -1.04139 1.10911 -3.10696 0.99037 3.12586 -1.15410 -3.11304 -0.97755 1.02568 -1.07220 1.06329 3.06651 -3.03450 1.10651 -0.91621 1.09220 -1.04998 -3.07270 -0.96696 -3.10914 1.15132 -1.14908 3.03254 0.93523 1.03028 -1.07130 3.11458 3.08875 0.98718 -1.11012 0.96502 3.08861 -1.18172 -1.16522 0.95837 2.97123 3.10710 -1.05250 0.96036 3.01299 0.88584 -1.14249 0.90780 -1.21936 3.03550 -1.12214 3.03389 1.00556 3.00595 0.88266 -1.15537 -1.13855 3.02135 0.98332 0.87669 -1.24659 2.99856 -3.13909 1.00137 -1.18829 -0.99646 -3.13918 0.95434 1.01698 -1.12573 2.96778 -1.28434 0.82845 2.90286 0.84511 2.95791 -1.25087 3.04513 -1.12526 0.94914 1.02441 -1.04861 3.13435 -1.00607 -3.07909 1.10387 3.07379 1.00078 -1.09946 -1.16947 2.98752 0.97049 0.95653 -1.16966 3.09649 2.97449 0.84830 -1.16873 1.85528 -1.27720 -2.31115 0.83955 -0.27500 2.87570 -3.13791 0.01267 -0.00516 -3.13776 3.13761 -0.01592 0.00476 3.13442 -0.00072 -3.13395 3.13185 -0.00139 0.00152 3.13023 -3.12812 0.00060 -1.04430 1.12965 -3.10450 2.12316 -1.98608 0.06296 -3.10962 0.02357 0.00692 3.14011 3.10937 -0.01940 -0.00732 -3.13609 1.08374 -1.01217 -3.11214 -1.09530 3.09197 0.99200 -3.14086 1.04641 -1.05356 -1.10430 3.09052 0.98766 1.08440 -1.00396 -3.10682 3.13075 1.04238 -1.06048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.007647 0.001149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.647620e-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 2 2 3 3 3 4 4 4 5 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 15 15 16 16 16 17 17 17 18 18 18 19 20 21 21 21 22 22 22 7 17 3 5 9 23 4 24 25 6 26 27 8 28 29 7 30 31 11 12 10 32 33 34 35 36 13 37 38 39 40 41 42 43 44 14 15 19 45 20 46 18 19 20 47 48 49 21 22 50 51 52 53 54 55 56 57 58 1.5018 1.4611 1.5557 1.5519 1.5477 1.1115 1.5511 1.1102 1.111 1.5474 1.108 1.1072 1.5452 1.1118 1.1071 1.5542 1.1089 1.1078 1.5464 1.5406 1.5573 1.1098 1.1075 1.1079 1.1048 1.1064 1.5241 1.1082 1.1078 1.1055 1.1053 1.1046 1.104 1.1039 1.104 1.4187 1.4188 1.4124 1.0974 1.4128 1.0978 1.532 1.4192 1.4184 1.1096 1.1094 1.1027 1.5514 1.5531 1.1092 1.0971 1.0978 1.1061 1.1051 1.106 1.106 1.106 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A108 A109 7 3 3 3 5 5 9 2 2 2 4 4 24 3 3 3 6 6 26 2 2 2 8 8 28 4 4 4 7 7 30 1 1 1 6 6 11 5 5 5 10 10 32 2 2 2 34 34 35 8 8 8 13 13 37 7 7 7 39 39 40 7 7 7 42 42 43 10 10 14 13 13 19 13 13 20 18 18 19 1 1 1 47 47 48 16 16 16 21 21 22 14 14 16 15 15 16 18 18 18 53 53 54 18 18 18 56 56 57 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 5 9 23 9 23 23 4 24 25 24 25 25 6 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 6 11 12 11 12 12 10 32 33 32 33 33 34 35 36 35 36 36 13 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 14 15 15 19 45 45 20 46 46 19 20 20 47 48 49 48 49 49 21 22 50 22 50 50 16 51 51 16 52 52 53 54 55 54 55 55 56 57 58 57 58 58 117.0488 111.9483 109.5985 108.0 111.9894 107.5202 107.5877 116.3082 108.0298 108.4659 108.6033 108.7271 106.2571 113.406 107.8266 109.7667 109.7019 109.6348 106.2428 114.3385 109.0012 109.2931 109.3715 108.1489 106.388 115.3887 109.5065 108.4398 107.8511 108.5055 106.8197 109.0942 110.4335 101.7024 112.2924 111.9484 110.8619 113.3442 109.2181 110.1408 108.9413 108.3529 106.6164 110.7065 112.0287 110.8824 107.8383 107.6546 107.5499 113.7786 108.3546 108.7267 109.3283 109.734 106.6679 112.3727 109.7562 110.4299 108.6793 107.5542 107.917 109.9564 109.8117 111.4386 108.0602 108.9286 108.5681 121.7019 120.6815 117.6146 121.2843 119.1317 119.5821 121.1057 119.3448 119.546 121.4656 120.893 117.6259 112.5039 112.9019 105.1601 108.4952 108.8626 108.7617 112.175 111.2139 107.4332 110.6779 107.5902 107.5156 121.0938 119.1679 119.7365 121.2738 119.585 119.1371 111.1573 111.2795 110.5788 107.7348 107.7179 108.2305 110.9169 110.6439 111.1626 107.855 107.7497 108.3861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 7 7 7 5 5 5 9 9 9 23 23 23 3 3 3 9 9 9 23 23 23 3 3 3 5 5 5 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 1 1 1 6 6 6 12 12 12 1 1 1 6 6 6 11 11 11 5 5 5 32 32 32 33 33 33 8 8 37 37 38 38 10 10 15 15 10 10 14 14 13 13 45 45 13 13 46 46 19 19 19 20 20 20 18 18 20 20 18 18 19 19 16 16 16 22 22 22 50 50 50 16 16 16 21 21 21 50 50 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 7 7 7 17 17 17 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 6 11 12 47 48 49 4 24 25 4 24 25 4 24 25 8 28 29 8 28 29 8 28 29 34 35 36 34 35 36 34 35 36 6 26 27 6 26 27 6 26 27 7 30 31 7 30 31 7 30 31 10 32 33 10 32 33 10 32 33 1 11 12 1 11 12 1 11 12 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 13 37 38 13 37 38 13 37 38 14 15 14 15 14 15 19 45 19 45 20 46 20 46 16 51 16 51 16 52 16 52 21 22 50 21 22 50 14 51 14 51 15 52 15 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 -66.7177 57.1544 174.8818 -59.7306 63.484 -178.078 56.7461 179.1021 -66.1214 -178.364 -56.008 58.7685 -61.4314 60.9246 175.7011 -173.8631 63.3998 -52.4937 62.5819 -60.1552 -176.0487 -55.4005 -178.1376 65.9689 -65.8236 173.7642 53.5976 59.0425 -61.3697 178.4638 176.9848 56.5726 -63.594 55.2999 176.9736 -67.6998 -66.7547 54.919 170.2456 178.031 -60.2952 55.0313 172.6387 50.7617 -65.4514 52.0192 -69.8578 173.9291 -64.2889 173.834 57.621 172.2485 50.5903 -66.1798 -65.2156 173.1262 56.356 50.2508 -71.4074 171.8225 -179.8751 57.359 -68.1035 -57.1134 -179.8793 54.6582 58.2503 -64.5157 170.0219 -73.5833 47.4701 166.3258 48.424 169.4774 -71.667 174.4779 -64.4687 54.3869 58.6631 -60.1126 179.5503 -57.6734 -176.449 63.2139 176.0814 57.3057 -63.0314 -67.0082 171.1718 55.6051 54.8047 -67.0153 177.418 170.4237 48.6037 -66.963 106.2623 -73.2153 -132.4589 48.0635 -15.796 164.7265 -179.7885 0.7248 -0.2955 -179.7822 179.7732 -0.9126 0.2748 179.589 -0.0438 -179.5637 179.4406 -0.0793 0.0857 179.3484 -179.2272 0.0355 -59.9067 64.6513 -177.9439 121.558 -113.884 3.5208 -178.1816 1.3356 0.3998 179.9169 178.1692 -1.0968 -0.4207 -179.6867 62.0869 -57.9966 -178.3174 -62.7674 177.1492 56.8283 -179.9691 59.9474 -60.3734 -63.2766 177.0696 56.5864 62.1211 -57.5326 -178.0158 179.3687 59.715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.22409999999985 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-0.32836 0.41671 -0.12142 -0.06265 0.06231 0.21559 0.36666 -0.01513 -0.18045 0.07584 0.34112 -0.43384 0.21735 0.21279 0.25645 -0.00252 0.70525 0.48404 -0.46855 -0.80511 -0.08113 0.59758 -0.20468 -0.16063 -0.12307 0.18202 -0.25872 0.18683 -0.37508 -0.69720 0.35851 -0.30295 -0.33513 -0.43837 -0.28963 0.27305 -0.12187 0.02346 1.81465 0.39638 -0.79656 -0.23244 -0.52777 0.16878 -0.52543 0.14403 0.37655 -0.10442 -0.20491 0.70617 -0.27327 -0.33295 0.01422 0.13655 0.01159 -0.06865 -0.00225 -0.06985 -0.04622 0.22121 0.47279 0.05717 -0.02046 -0.13374 0.02525 0.11519 -0.00150 -0.07255 0.00135 0.01219 0.01814 -0.00440 0.03005 0.01184 -0.03914 -0.00462 -0.13488 0.00798 0.03029 -0.00419 -0.02256 0.02063 0.00828 -0.00160 0.04734 0.00524 0.01345 -0.02540 -0.00023 0.00000 -0.00003 0.00000 -0.00006 -0.00018 -0.00013 0.00001 -0.00008 -0.00005 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00013 -0.00040 0.00000 0.00002 -0.00001 -0.00002 0.01061 -0.01308 0.02633 -0.01745 0.02599 0.00097 0.01803 -0.02653 -0.00735 0.10326 -0.01752 -0.01297 -0.00065 0.03092 0.00015 -0.02521 0.03224 0.04005 0.00084 0.00005 -0.02098 0.00232 -0.03584 -0.03151 0.02478 -0.03824 -0.00395 -0.04509 -0.02775 0.10754 0.00876 0.08141 -0.03164 0.05357 -0.07406 -0.02140 -0.00261 0.03719 0.04599 -0.00794 0.00138 -0.01328 -0.00317 -0.00930 -0.01124 0.13565 0.01670 -0.02566 0.03295 0.00258 0.13852 -0.03590 0.01468 -0.03403 -0.05439 0.00001 -0.01031 0.00079 0.00221 0.00010 -0.00441 0.00118 0.00088 -0.00773 -0.00593 0.01369 -0.02210 -0.00049 0.01304 0.00521 -0.01719 -0.00249 -0.01560 0.00525 -0.00272 -0.01233 -0.00237 0.00692 0.00825 -0.02327 0.00887 0.01974 0.00104 0.00837 -0.03341 -0.00054 -0.09218 -0.02526 0.00838 -0.00192 0.01567 -0.02164 -0.02018 0.01207 0.00532 -0.02121 -0.00806 -0.00159 -0.00258 0.02284 -0.03601 -0.02770 -0.00339 -0.01906 -0.00202 0.03836 0.01083 0.05296 -0.00661 -0.01737 0.00666 -0.02545 0.03307 -0.00856 0.01978 -0.01427 0.05449 -0.02889 -0.00054 0.03596 0.00754 0.03306 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0.09168 0.11579 0.03026 0.01482 0.00948 -0.03767 -0.04975 0.00829 0.01107 -0.00121 -0.00585 -0.01108 0.00292 -0.01096 -0.00306 0.00835 0.00332 0.00737 -0.00011 -0.00014 -0.00005 -0.00217 0.00060 -0.00052 0.00020 -0.00021 -0.00008 0.00167 0.00308 -0.00035 -0.00003 0.00028 0.00002 0.00018 -0.00093 -0.00003 -0.00043 0.00061 0.00042 0.00056 0.00015 0.00016 -0.00009 0.00000 0.00002 0.00003 -0.00005 0.00077 0.00354 0.00001 -0.00010 0.00009 0.00000 -0.00026 -0.00054 -0.00056 -0.00090 -0.00005 -0.00051 0.00074 -0.00218 -0.00009 0.01653 -0.00471 -0.00322 0.00000 0.00789 0.00967 -0.01482 0.01382 0.01221 0.00217 0.00089 -0.00948 -0.00031 -0.03264 -0.02394 0.01589 -0.02529 0.00101 -0.02352 -0.01824 0.05640 -0.00805 0.04648 -0.01330 0.04138 -0.03613 -0.02008 0.00031 0.02416 0.01924 -0.00933 -0.00067 -0.00443 -0.00560 -0.01132 -0.01751 0.10005 0.00251 -0.02172 0.02940 0.00950 0.12253 -0.03365 0.01451 -0.02403 -0.04022 0.00225 -0.00652 0.00338 0.00125 -0.00935 -0.01831 0.00342 -0.03716 0.01002 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-0.45468 -0.39807 -0.20727 0.33352 0.59038 -0.06968 -0.34220 0.19700 0.48998 -0.84368 -0.16024 0.18376 0.52607 0.00704 0.65917 0.36644 -0.06171 -0.60565 -0.03102 0.20516 -0.05570 -0.06616 0.18000 -0.08436 0.14763 0.10668 -0.05294 -0.27248 -0.10039 0.18043 0.21835 0.38415 -0.27841 -1.76879 1.04505 0.12248 -0.69642 -0.10576 0.49066 0.09159 0.41820 -0.08183 0.25981 -0.25024 -0.16380 0.29295 -0.19304 -0.50571 -0.67002 0.57258 -0.39795 0.54320 -0.00099 -0.09178 0.10889 -0.09560 -0.25434 0.22273 0.19522 -0.26800 -0.11859 0.22020 -0.19181 -0.19618 -0.04315 -0.02445 -0.00128 0.02136 0.04345 -0.01635 0.07485 0.00284 -0.06065 -0.04798 -0.07568 0.00920 0.04861 0.02156 -0.03783 0.00927 0.00140 -0.01000 0.04687 0.01244 -0.04376 0.00572 0.00261 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 58 H 1S 2S 1 0.9397 1.3335 0.1012 1.6344 -143.7521 -145.5734 -131.4805 -10.5064 3.1220 1.8256 -3.4835 -5.3047 8.7882 -10.5064 3.1220 1.8256 33.7573 55.3524 16.6710 46.6534 3.4572 7.8978 10.2667 1.7732 -1.7823 -3.5842 -6873.4782 -4640.6265 -964.4298 -32.9992 79.7782 -18.5641 15.5379 0.4679 -46.8264 -2017.8564 -1281.2835 -882.6466 26.7357 45.1569 56.4021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.22409999999985 AuxInfo=1/0/N:21,22,9,11,12,17,8,4,5,3,10,14,15,19,20,6,18,2,13,16,7,1/E:(1,2)(4,5)(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,19.3,20.3/rA:58OCCCCCCCCCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s1s6;s5;s2;s8;s7;s7;s10;s13;s13;;s1;s16;s14s16;s15s16;s18;s18;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s17;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2777302 0.1920537 0.1291045 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= 284 284 284 284 284 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 20910 NPrTT= 102948 LenC2= 18544 LenP2D= 56323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.39D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 285 285 285 285 285 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -895.197770323156 -895.395641718656 -0.197871395500 -895.779254857181 -0.383613138525 -895.779201430672 0.000053426509 -895.784606412592 -0.005404981920 -895.785060292772 -0.000453880180 -895.785085975789 -0.000025683018 -895.785089752891 -0.000003777102 -895.785633114953 -0.000543362062 -895.785633995698 -0.000000880745 -895.785633863421 0.000000132277 -895.785634081996 -0.000000218575 -895.785634089770 -0.000000007774 -895.785634090434 -0.000000000664 -895.785634090471 -0.000000000037 -895.785634090500 -0.000000000029 -895.785634091 16 8.922260875452e+02 -5.888169768074e+03 2.196239694244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854725. IVT= 277962 IEndB= 277962 NGot= 939524096 MDV= 24246104 LenX= 24246104 LenY= 24160399 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.69700895e-01 5.24619923e-01 3.98090534e-02 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 8 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 1 1 1 1 1 1 1 1 1 1 1 -0.019575055 -0.021744900 0.004621571 -0.003319258 0.003512057 -0.007441511 0.004140038 -0.000977023 0.003526896 -0.001743372 0.003660249 0.001319296 -0.005969107 -0.001226415 0.009093425 0.001485617 0.007593042 -0.007619841 0.006262496 0.013774692 -0.026502252 -0.001178836 0.000331906 -0.006120847 -0.001294051 0.000614806 0.003236099 0.005981157 0.002192644 0.001956393 0.011412055 0.008775704 -0.009900838 -0.004206157 -0.014105526 0.004218660 -0.010731283 0.021923460 0.000832604 0.001006762 -0.005551672 -0.009417607 0.001845134 -0.000439813 0.008056785 0.006809185 -0.010619529 0.000800839 -0.003806192 -0.013266485 0.032290947 0.010824797 -0.017585531 -0.003164142 -0.005636274 0.003240959 -0.009034641 -0.000118672 0.003005398 0.008272059 -0.001495242 -0.000902459 0.003029959 0.002400533 0.001871001 0.001175415 0.001186218 -0.005068905 0.007597789 -0.007401172 0.000295020 0.003116493 -0.000169065 0.005200426 -0.006444492 -0.002413958 -0.005075549 -0.003951760 0.007636173 0.000032320 -0.003390594 -0.000311408 0.003420859 -0.007916245 0.005516137 -0.006554334 -0.001977985 -0.006732153 -0.003721947 0.001968468 0.004449305 0.004202688 0.003953580 0.000043047 -0.002994527 0.007081390 -0.004755853 0.006232135 0.001349524 0.000629106 0.004213366 -0.006390797 0.002522121 0.005270634 0.004301571 -0.007209892 -0.001097751 0.000349892 0.002102497 0.004122619 0.005237498 -0.002475306 0.002335849 -0.006458094 0.002133366 0.003805105 0.004104443 -0.000477412 -0.006422404 -0.000675055 0.002082924 0.001632551 -0.005515045 -0.006176348 0.002398958 -0.000126081 0.003654234 -0.005596924 0.001219156 0.001792010 0.004139121 -0.001957831 -0.003309085 0.004312356 -0.004240431 -0.001182449 0.005466298 0.004644997 0.009917208 0.004029334 -0.000476377 0.000786923 0.010530381 0.000129586 -0.003617220 -0.004951500 0.003667424 0.001951225 0.000574796 0.006819427 0.001940060 -0.005126793 -0.004619839 0.004528270 -0.004358434 0.003962981 -0.002721713 0.001290917 -0.006257817 -0.005507196 -0.000804071 0.003593693 0.004010250 -0.005809190 -0.000264641 -0.002948001 0.000876548 -0.006111622 0.003643567 -0.005967483 -0.000111563 0.003789318 0.005090966 0.000559088 0.032290947 0.006645341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -895.808045422513 -895.808051398284 -0.000005975771 -895.808051389192 0.000000009093 -895.808051414769 -0.000000025577 -895.808051415282 -0.000000000513 -895.808051415620 -0.000000000338 -895.808051415606 0.000000000014 -895.808051416 7 8.908122714541e+02 -5.872241204462e+03 2.189177665995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854725. IVT= 277962 IEndB= 277962 NGot= 939524096 MDV= 24246104 LenX= 24246104 LenY= 24160399 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.740463 -9.945604 -9.920008 -9.907845 -9.907302 -9.906785 -9.899926 -9.899550 -9.899270 -9.899098 -9.895140 -9.892843 -9.889748 -9.885077 -9.883744 -9.882636 -9.882081 -9.881216 -9.880836 -9.875527 -9.874904 -9.870083 -0.905391 -0.777641 -0.739597 -0.728977 -0.715466 -0.695314 -0.668998 -0.667149 -0.647460 -0.616708 -0.611863 -0.603735 -0.600994 -0.593076 -0.558491 -0.544626 -0.535247 -0.517259 -0.499132 -0.489270 -0.468294 -0.440899 -0.425871 -0.421831 -0.412906 -0.409266 -0.399178 -0.392742 -0.390167 -0.381772 -0.379573 -0.376680 -0.371993 -0.366113 -0.363486 -0.361750 -0.352595 -0.346241 -0.341692 -0.337737 -0.335838 -0.331853 -0.323252 -0.317724 -0.313893 -0.308202 -0.306662 -0.300898 -0.297726 -0.293030 -0.292012 -0.286090 -0.284005 -0.280215 -0.277692 -0.275854 -0.266230 -0.259340 -0.255385 -0.235764 -0.221338 -0.205610 -0.186446 -0.035777 -0.029438 0.061999 0.068869 0.076035 0.083897 0.085997 0.090422 0.092318 0.099625 0.103259 0.107743 0.109583 0.116573 0.118457 0.123276 0.125415 0.127598 0.131594 0.136822 0.137760 0.140460 0.143835 0.148703 0.149731 0.154659 0.160568 0.163126 0.164749 0.170466 0.172642 0.174452 0.176328 0.178517 0.180728 0.186644 0.189353 0.192121 0.194820 0.197170 0.201522 0.202400 0.207764 0.209357 0.211374 0.219652 0.223269 0.227912 0.229681 0.231969 0.238163 0.242563 0.246746 0.249888 0.257786 0.263899 0.267809 0.276088 0.278149 0.283468 0.287051 0.291228 0.294566 0.299196 0.304698 0.308786 0.312256 0.318371 0.322020 0.327093 0.331163 0.339479 0.342002 0.345960 0.350363 0.358921 0.364344 0.370390 0.375093 0.378406 0.390583 0.392884 0.394437 0.400180 0.407787 0.413053 0.414379 0.420943 0.424085 0.432987 0.437242 0.442004 0.448536 0.452572 0.457371 0.462209 0.466099 0.474027 0.477833 0.486706 0.494492 0.497287 0.504146 0.512033 0.518767 0.533888 0.536266 0.555324 0.555844 0.575798 0.584683 0.596084 0.600696 0.613428 0.632759 0.647477 0.655426 0.675616 0.695099 0.696429 0.727048 0.747670 0.767355 0.787554 0.815945 0.831745 0.850421 0.871287 0.877788 0.897522 0.914740 0.920987 0.925957 0.933847 0.954494 0.959907 0.967783 0.974610 0.979736 0.982330 0.996764 1.014178 1.023719 1.029225 1.040319 1.057522 1.061678 1.062125 1.067041 1.076446 1.079765 1.086711 1.093376 1.099938 1.104624 1.107382 1.131215 1.135274 1.146946 1.149411 1.166069 1.167127 1.174946 1.193488 1.200268 1.203200 1.211122 1.227695 1.255090 1.256793 1.273696 1.291826 1.309008 1.326894 1.333102 1.358286 1.363864 1.381670 1.392845 1.413880 1.433472 1.473253 1.514241 1.528509 1.753640 22.341994 22.470072 22.515305 22.534945 22.563211 22.579640 22.590239 22.605457 22.630063 22.632878 22.653165 22.659698 22.668064 22.680948 22.688091 22.689262 22.695774 22.698050 22.713246 22.734516 22.798366 41.573616 29.118185 15.961981 15.958625 15.955774 15.959002 15.955410 15.954521 15.954589 15.954746 15.954505 15.957020 15.959362 15.958043 15.957905 15.957823 15.956894 15.957177 15.957417 15.956807 15.956767 15.955671 15.955503 2.445521 1.457460 1.326242 1.398810 1.437697 1.400779 1.584275 1.455038 1.504287 1.374043 1.353557 1.440345 1.395177 1.520659 1.392524 1.391563 1.430866 1.376558 1.282619 1.280428 1.418571 1.043536 1.154412 1.164718 0.971492 1.002677 1.220471 1.078981 1.073513 1.086909 1.140731 1.036436 1.094027 1.166795 1.029212 1.053373 1.131257 1.113552 1.047878 1.057808 1.065462 1.111086 1.208773 1.238984 1.135968 1.161178 1.131606 1.223421 1.249479 1.242558 1.201250 1.246836 1.246366 1.271563 1.239240 1.396504 1.205663 1.285419 1.326005 2.036125 1.140587 1.267756 2.225789 1.358780 1.461785 1.260831 1.603646 1.022729 1.114572 1.114000 1.227671 1.201158 1.024023 1.192432 1.142730 1.067446 1.083119 1.160221 1.171686 1.132381 1.026032 1.154947 1.096077 1.075911 1.031680 1.274501 1.173267 1.089539 1.166756 1.096512 1.065110 1.245634 1.206778 1.166108 1.254035 1.225648 1.166294 1.121073 1.108756 1.103890 1.159363 1.199651 1.238780 1.237655 1.141076 1.207168 1.213966 1.305012 1.356380 1.268087 1.303405 1.276905 1.303739 1.225454 1.390827 1.354230 1.190584 1.307278 1.259451 1.408405 1.431592 1.508286 1.345093 1.510592 1.533732 1.497661 1.308510 1.719171 1.429395 1.605335 1.443275 1.586745 1.524139 1.385012 1.722124 1.623498 1.515650 1.627164 1.819962 1.628814 1.840955 2.006960 1.780389 1.969769 1.826012 2.082208 2.009939 2.099522 1.886002 1.917208 2.032463 1.863540 1.979374 2.020950 2.223912 2.162297 2.438083 2.065808 2.033700 1.935573 1.907092 1.854143 1.997577 2.136634 2.037059 2.196978 2.035923 1.845855 2.017815 2.002362 1.940688 1.970631 1.997872 2.155515 1.973255 2.206248 1.904397 2.272973 2.907240 2.040178 2.195146 2.037898 2.040505 1.987694 2.120528 2.194975 2.378123 2.451004 2.304424 2.560674 2.859152 2.974707 2.885755 2.971467 2.981409 2.906541 2.919100 3.069322 3.031547 3.071415 3.019163 2.979577 3.006016 2.936803 2.932680 2.897785 2.966306 2.877519 2.961017 2.669417 2.659330 2.693338 2.697939 2.728314 2.735488 2.805962 2.624773 2.647020 2.779106 2.584776 2.703802 2.664338 2.701360 2.692867 2.725276 2.660626 2.705262 2.653719 2.646554 2.670905 2.692004 2.757868 2.669794 2.726574 2.791489 2.916763 2.743992 2.885098 2.756781 2.822036 2.816813 2.873151 2.840350 2.861214 2.913304 2.990587 2.916589 5.262263 57.409045 57.415663 57.413963 57.413892 57.400507 57.408788 57.409443 57.407921 57.403316 57.396700 57.398390 57.400444 57.387214 57.377786 57.383812 57.391528 57.388609 57.386471 57.373518 57.397343 57.383807 105.844161 8.908122714541D+02 PT14992.400S Sat Jun 3 07:30:59 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|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|58 H 1S|2S 1.13229 0.85943 0.93864 0.91073 1.28992 1.20263 0.95857 0.44069 0.39960 0.12515 1.17430 0.81411 0.72367 0.54488 0.85936 0.86883 0.89684 0.01236 -0.01085 0.10785 1.17429 0.81412 0.72222 0.64537 0.89526 0.87178 0.89783 0.18102 0.09430 0.15951 1.17424 0.81415 0.72085 0.63976 0.91890 0.87658 0.88219 0.20785 0.06459 0.14680 1.17426 0.81416 0.72361 0.62742 0.87606 0.91546 0.88689 0.07588 0.18402 0.14509 1.17425 0.81414 0.72355 0.63436 0.91684 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 58 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|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|58 H 1S|2S 1.13242 0.85935 0.94397 0.92486 1.15886 1.21471 1.02728 0.34686 0.43480 0.25187 1.17434 0.81414 0.72317 0.55687 0.85340 0.86369 0.88921 0.00495 -0.00850 0.11456 1.17433 0.81415 0.72154 0.65318 0.88634 0.86561 0.89274 0.17434 0.09490 0.15644 1.17429 0.81420 0.72022 0.64730 0.91169 0.86978 0.87548 0.16992 0.09124 0.14600 1.17430 0.81418 0.72216 0.63650 0.87168 0.90826 0.87808 0.07509 0.18423 0.14537 1.17429 0.81416 0.72296 0.64126 0.91429 0.86698 0.88024 0.21935 0.06589 0.13937 1.17457 0.81389 0.74550 0.47839 0.88293 0.86207 0.72482 -0.02472 0.01749 -0.05303 1.17432 0.81420 0.72385 0.63199 0.84907 0.91028 0.88845 0.05700 0.19169 0.16802 1.17426 0.81429 0.72326 0.71629 0.90290 0.88490 0.91501 0.21004 0.16981 0.24481 1.17427 0.81415 0.71960 0.70195 0.86789 0.87688 0.92636 0.11000 0.14546 0.24357 1.17423 0.81428 0.72302 0.71732 0.88849 0.92521 0.90331 0.16229 0.24598 0.21918 1.17424 0.81423 0.72672 0.69996 0.89455 0.90336 0.91489 0.19133 0.19948 0.21624 1.17442 0.81399 0.75626 0.40060 0.79335 0.86629 0.91320 0.12604 -0.07203 -0.27137 1.17440 0.81400 0.75032 0.56168 0.80035 0.88329 0.92657 0.22578 0.14843 0.16343 1.17439 0.81402 0.74971 0.55594 0.80117 0.88449 0.92691 0.21977 0.13536 0.13845 1.17443 0.81396 0.75567 0.41045 0.79170 0.86710 0.91341 0.11358 -0.06761 -0.31290 1.17435 0.81433 0.74538 0.67859 0.82627 0.93378 0.87357 0.12425 0.19524 0.16391 1.17432 0.81409 0.72202 0.61007 0.85310 0.85493 0.90943 0.05025 0.06803 0.17735 1.17437 0.81400 0.74906 0.55606 0.80203 0.88423 0.92948 0.21814 0.14000 0.14316 1.17440 0.81401 0.74989 0.56585 0.80172 0.88250 0.92616 0.22809 0.16222 0.16646 1.17427 0.81430 0.72517 0.70216 0.90923 0.88376 0.90541 0.20048 0.17096 0.20718 1.17428 0.81432 0.72674 0.68914 0.86680 0.92135 0.90857 0.14545 0.22789 0.21575 0.51797 0.27806 0.51408 0.29434 0.51343 0.29202 0.51557 0.28394 0.51679 0.26791 0.51273 0.30030 0.51668 0.25431 0.51211 0.27794 0.51652 0.27369 0.51400 0.28362 0.51613 0.27015 0.51028 0.28557 0.51305 0.26678 0.51113 0.27699 0.51262 0.27596 0.51377 0.28287 0.51103 0.25605 0.50854 0.26724 0.51080 0.26742 0.50965 0.26219 0.50929 0.26436 0.51137 0.29063 0.51676 0.25251 0.51653 0.25320 0.51484 0.27627 0.51434 0.28446 0.51397 0.26079 0.51799 0.27520 0.51699 0.25677 0.51664 0.25444 0.51127 0.28000 0.51248 0.26171 0.51092 0.27605 0.51126 0.27760 0.51113 0.27797 0.51087 0.26198 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 58 O 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 H H H H H H H H H H H -0.294980 0.014174 -0.433558 -0.420104 -0.409854 -0.438807 0.378083 -0.408859 -0.755554 -0.580140 -0.773297 -0.734993 0.499255 -0.448245 -0.400211 0.540199 -0.529654 -0.233587 -0.410527 -0.471303 -0.692934 -0.690287 0.203971 0.191577 0.194553 0.200483 0.215302 0.186969 0.229011 0.209950 0.209795 0.202378 0.213721 0.204156 0.220165 0.211884 0.211416 0.203357 0.232927 0.224217 0.221776 0.228163 0.226348 0.198005 0.230726 0.230274 0.208889 0.201197 0.225238 0.206808 0.226246 0.228918 0.208729 0.225809 0.213031 0.211141 0.210907 0.227145 0.00000 3.95367565e-01 5.26894638e-01 -2.06802239e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0049 1.3392 -0.5256 1.7549 -142.2479 -143.3216 -133.3860 -9.4868 3.7072 2.6608 -2.5960 -3.6698 6.2658 -9.4868 3.7072 2.6608 19.2526 49.1025 7.1823 37.8871 -9.2291 -4.7822 19.5966 7.6422 -9.4315 -11.6954 -6688.2268 -4690.8795 -906.1892 237.4862 -132.6554 244.5465 9.2080 -146.5822 -50.9296 -1945.0581 -1259.4475 -910.8283 10.7323 -1.6391 101.5902 0 -895.8080514 7.857E-9 6.373E-6 -1.9300869,-2.7284146,4.6585016,-7.0532336,2.7562394,1.9782232 C01 [X(C21H36O1)] 0.3953676 0.5268946 -0.2068022 @ -0.000023668 0.000015651 -0.000035975 0.000002264 0.000005319 -0.000001577 -0.000005717 -0.000001017 -0.000000169 0.000000771 -0.000000234 -0.000006825 -0.000003833 0.000000304 -0.000005427 -0.000003363 0.000002114 -0.000004173 0.000014874 -0.000024022 0.000041611 -0.000001597 0.000005274 0.000003320 -0.000001006 -0.000001564 -0.000001207 0.000003080 -0.000001295 -0.000006768 0.000000857 0.000002502 -0.000009211 -0.000007991 0.000005114 0.000002629 -0.000001954 0.000000604 0.000011161 0.000000678 -0.000000602 -0.000005907 -0.000002595 0.000005425 -0.000001582 -0.000002246 0.000002151 0.000003580 0.000023921 0.000011215 0.000015553 0.000001113 -0.000004493 0.000001898 0.000004165 -0.000004152 -0.000003660 0.000003313 -0.000002529 -0.000004345 0.000003489 0.000003192 -0.000001847 -0.000002207 0.000000847 0.000001477 -0.000001829 0.000001716 -0.000000171 0.000001114 -0.000002591 -0.000001161 0.000000487 0.000002271 0.000000369 0.000000737 -0.000002788 0.000000946 0.000001539 -0.000005148 0.000000873 0.000001293 0.000001161 -0.000001358 0.000002278 -0.000002524 -0.000001171 0.000001784 -0.000001066 0.000005037 0.000002544 0.000002702 -0.000001706 0.000001176 0.000002794 -0.000001547 -0.000002255 0.000000128 -0.000004078 0.000000505 0.000002601 -0.000004463 0.000003284 0.000000553 -0.000001610 -0.000000475 0.000000636 -0.000003757 0.000001866 0.000002143 -0.000006214 -0.000000544 -0.000000565 -0.000005549 0.000000171 -0.000001603 0.000002018 0.000002409 -0.000001455 0.000002906 -0.000002973 -0.000000344 0.000003075 -0.000005449 -0.000002144 -0.000000770 0.000003045 -0.000003388 0.000008299 0.000003116 -0.000002098 0.000001409 -0.000000510 -0.000000380 -0.000002328 -0.000000025 0.000001091 -0.000000620 -0.000005248 0.000001063 0.000001111 -0.000004478 -0.000001083 0.000001305 -0.000001529 -0.000001657 0.000002519 -0.000001700 -0.000000523 0.000001832 -0.000001821 -0.000000218 -0.000001982 -0.000000388 0.000001228 0.000001426 -0.000001103 -0.000003584 0.000002505 -0.000002517 -0.000002071 0.000003552 -0.000000001 -0.000002468 0.000003851 -0.000000142 -0.000001668 0.000000477 0.000000873 -0.000001252 0.000002263 0.000002415 0.000000728 0.000000159 268.22409999999985 AuxInfo=1/0/N:21,22,9,11,12,17,8,4,5,3,10,14,15,19,20,6,18,2,13,16,7,1/E:(1,2)(4,5)(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,19.3,20.3/rA:58OCCCCCCCCCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s1s6;s5;s2;s8;s7;s7;s10;s13;s13;;s1;s16;s14s16;s15s16;s18;s18;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s17;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000062071 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C21H36O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:21,22,9,11,12,17,8,4,5,3,10,14,15,19,20,6,18,2,13,16,7,1/E:(1,2)(4,5)(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,19.3,20.3/rA:58OCCCCCCCCCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s1s6;s5;s2;s8;s7;s7;s10;s13;s13;;s1;s16;s14s16;s15s16;s18;s18;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s17;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15312.inp" -scrdir="/scratch/" chk=000062071-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 000062071 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 16 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 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 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 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| 0.000395 0.000081 0.103966 0.022731 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.076269e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1896.4432498529 292 672 292 85 85 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 58 58 58 1.00e+00 60 F C21H36O 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 0 268.22409999999985 AuxInfo=1/0/N:21,22,9,11,12,17,8,4,5,3,10,14,15,19,20,6,18,2,13,16,7,1/E:(1,2)(4,5)(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,19.3,20.3/rA:58OCCCCCCCCCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s1s6;s5;s2;s8;s7;s7;s10;s13;s13;;s1;s16;s14s16;s15s16;s18;s18;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s17;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2777303 0.1920537 0.1291045 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= 20910 NPrTT= 102948 LenC2= 18544 LenP2D= 56323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.39D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 285 285 285 285 285 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -895.259827054284 -895.441517292585 -0.181690238301 -895.800568929214 -0.359051636629 -895.800252508062 0.000316421153 -895.807146412943 -0.006893904882 -895.807545504671 -0.000399091727 -895.807558835619 -0.000013330948 -895.807915592994 -0.000356757375 -895.807915068562 0.000000524431 -895.807916560487 -0.000001491925 -895.807916843256 -0.000000282769 -895.807916865884 -0.000000022628 -895.807916867807 -0.000000001923 -895.807916868032 -0.000000000225 -895.807916868049 -0.000000000018 -895.807916868 15 8.908128352775e+02 -5.872241751839e+03 2.189177749840e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855221. IVT= 278458 IEndB= 278458 NGot= 939524096 MDV= 24245608 LenX= 24245608 LenY= 24159903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927593422. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 2.80D+02 7.46D+00. AX will form 174 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 174 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 5.02D+01 1.88D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 174 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 9.86D-02 3.72D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 174 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.63D-05 3.49D-04. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 68 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 1.87D-09 3.28D-06. 3 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 9.67D-14 2.31D-08. 1 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.48D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 768 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.632 -32.434 228.673 -3.628 -5.910 200.945 366.266 -63.995 357.112 -8.760 -5.595 399.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11454.100S Sat Jun 3 08:19:09 2017 -18.74044 -9.94559 -9.92001 -9.90785 -9.90731 -9.90678 -9.89993 -9.89955 -9.89927 -9.89910 -9.89513 -9.89283 -9.88975 -9.88508 -9.88374 -9.88264 -9.88209 -9.88121 -9.88084 -9.87552 -9.87490 -9.87009 -0.90538 -0.77764 -0.73959 -0.72898 -0.71547 -0.69531 -0.66900 -0.66715 -0.64746 -0.61670 -0.61186 -0.60374 -0.60100 -0.59308 -0.55849 -0.54463 -0.53525 -0.51726 -0.49913 -0.48927 -0.46830 -0.44090 -0.42587 -0.42183 -0.41291 -0.40926 -0.39918 -0.39274 -0.39016 -0.38177 -0.37957 -0.37668 -0.37199 -0.36611 -0.36348 -0.36175 -0.35259 -0.34624 -0.34169 -0.33774 -0.33584 -0.33186 -0.32325 -0.31772 -0.31389 -0.30820 -0.30666 -0.30090 -0.29773 -0.29303 -0.29201 -0.28609 -0.28401 -0.28022 -0.27769 -0.27586 -0.26623 -0.25934 -0.25539 -0.23576 -0.22133 -0.20560 -0.18643 -0.03577 -0.02943 0.06200 0.06888 0.07604 0.08390 0.08599 0.09042 0.09232 0.09962 0.10326 0.10774 0.10959 0.11657 0.11845 0.12327 0.12542 0.12761 0.13160 0.13682 0.13776 0.14046 0.14384 0.14871 0.14973 0.15467 0.16057 0.16312 0.16475 0.17046 0.17264 0.17446 0.17633 0.17852 0.18072 0.18665 0.18935 0.19212 0.19482 0.19717 0.20152 0.20240 0.20777 0.20935 0.21138 0.21965 0.22327 0.22791 0.22968 0.23197 0.23816 0.24256 0.24675 0.24988 0.25778 0.26390 0.26781 0.27609 0.27815 0.28348 0.28705 0.29122 0.29456 0.29920 0.30470 0.30879 0.31225 0.31837 0.32202 0.32709 0.33117 0.33948 0.34201 0.34596 0.35037 0.35892 0.36435 0.37040 0.37509 0.37840 0.39058 0.39287 0.39443 0.40018 0.40777 0.41305 0.41436 0.42092 0.42408 0.43298 0.43723 0.44200 0.44853 0.45257 0.45737 0.46221 0.46609 0.47402 0.47783 0.48671 0.49451 0.49730 0.50417 0.51203 0.51878 0.53391 0.53629 0.55535 0.55586 0.57583 0.58467 0.59614 0.60070 0.61344 0.63281 0.64749 0.65543 0.67561 0.69514 0.69641 0.72707 0.74767 0.76736 0.78755 0.81594 0.83175 0.85041 0.87128 0.87779 0.89751 0.91473 0.92099 0.92596 0.93385 0.95450 0.95992 0.96779 0.97462 0.97974 0.98233 0.99677 1.01419 1.02372 1.02923 1.04032 1.05754 1.06167 1.06213 1.06704 1.07644 1.07977 1.08671 1.09338 1.09994 1.10462 1.10738 1.13121 1.13528 1.14694 1.14941 1.16607 1.16713 1.17495 1.19348 1.20027 1.20320 1.21112 1.22770 1.25509 1.25680 1.27370 1.29182 1.30902 1.32690 1.33311 1.35829 1.36387 1.38167 1.39286 1.41388 1.43346 1.47326 1.51425 1.52851 1.75365 22.34199 22.47008 22.51531 22.53495 22.56321 22.57964 22.59024 22.60546 22.63007 22.63288 22.65317 22.65970 22.66807 22.68095 22.68809 22.68926 22.69578 22.69805 22.71325 22.73451 22.79836 41.57364 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 58 O 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 H H H H H H H H H H H -0.295070 0.014804 -0.433642 -0.420506 -0.409951 -0.438623 0.378475 -0.409063 -0.755687 -0.579932 -0.773410 -0.734941 0.499342 -0.448388 -0.400133 0.540314 -0.529684 -0.233796 -0.410541 -0.471325 -0.692898 -0.690271 0.203831 0.191566 0.194532 0.200557 0.215365 0.186934 0.229003 0.209903 0.209674 0.202389 0.213764 0.204160 0.220168 0.211902 0.211380 0.203287 0.232907 0.224240 0.221777 0.228146 0.226350 0.198018 0.230713 0.230250 0.208876 0.201185 0.225247 0.206829 0.226224 0.228930 0.208736 0.225809 0.213044 0.211147 0.210931 0.227151 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 O C C C C C C C C C C C C C C C C C C C C C -0.295070 0.218635 -0.047544 -0.004584 0.005985 -0.019047 0.378475 0.007090 -0.119457 -0.165265 -0.094485 -0.082428 0.499342 -0.217674 -0.169882 0.540314 0.105624 -0.026967 -0.184316 -0.242395 -0.045309 -0.041041 0.00000 -2.20264205e-01 -6.09840193e-01 -2.37518168e-01 2.51631844e+02 -3.24337539e+01 2.28673301e+02 -3.62836349e+00 -5.90987741e+00 2.00945019e+02 -18.3085 -11.2443 -0.0008 -0.0007 -0.0006 5.8535 10.7819 23.2698 26.3775 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.5822 22.4090 25.7144 34.5315 43.9435 49.5049 52.8266 76.1996 80.1125 103.9204 123.3704 130.1594 162.3855 172.0825 190.4987 203.4322 207.3146 213.5463 217.5166 228.2780 244.4435 247.3948 253.8889 274.6822 283.1340 293.9223 331.0862 338.1767 350.8052 356.3537 397.0321 406.8720 418.3711 428.6485 432.2925 445.3238 476.4565 499.1190 524.4515 527.1462 574.3953 637.8939 671.6558 708.5214 737.4160 746.2310 760.3897 794.4653 802.6227 814.9684 835.5776 848.4659 854.8178 869.7491 889.3420 914.3216 915.2543 922.4867 943.8945 954.2586 956.5279 967.1779 971.1397 972.2410 980.9316 995.2551 1011.3170 1012.8701 1026.3818 1048.6661 1055.7257 1076.8323 1080.4343 1090.0601 1108.9403 1112.9074 1116.0201 1122.9830 1132.2186 1152.1035 1153.7671 1158.4857 1188.8699 1190.8280 1202.6209 1218.4574 1221.1455 1230.4689 1241.3853 1259.7203 1274.4588 1281.3856 1292.7378 1300.2098 1306.2486 1308.7736 1318.5710 1322.9972 1333.0032 1338.5305 1351.2450 1357.0676 1360.9364 1371.4398 1374.6104 1382.4267 1383.3130 1386.8130 1393.1747 1411.8538 1435.0526 1454.7767 1456.5194 1458.2903 1460.6400 1461.7028 1464.1625 1466.3845 1469.3108 1471.8124 1473.5926 1473.9542 1477.2307 1478.5459 1481.3969 1482.8891 1483.7777 1487.3146 1491.3238 1506.2960 1579.9109 1621.0553 2938.2094 2944.2617 2949.0802 2956.6293 2965.8512 2966.8374 2971.6785 2973.0588 2975.0483 2975.6760 2977.5985 2979.2008 2981.7867 2992.2683 3005.1960 3011.5733 3013.7275 3020.1964 3030.3668 3039.8713 3046.4404 3057.7885 3066.0062 3070.8444 3072.9136 3073.2712 3075.5215 3079.7353 3080.1397 3087.1942 3093.9833 3094.7848 3103.5326 3108.6246 3126.7586 3134.9479 3.2492 2.7387 3.4029 4.0856 4.2979 2.7571 2.1177 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