Gaussian 09 GINC-KIMIK2023 CBGUSER 000103604 EM64L-G09RevD.01 29-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 318.2182999999998 0 1 AuxInfo=1/0/N:23,24,25,13,14,18,16,17,9,8,22,19,12,20,11,15,7,6,21,10,5,4,3,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,13.3,15.3,16.3/rA:56OOOONCCCCCC3C3CCC3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s7;s1s2;s8;s9s11;s10;s10;s3s11;s12;s15;s16s17;s3;s4s19;s5;s5s20;s21;s21;s21;s6;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s19;s20;s22;s22;s5;s23;s23;s23;s24;s24;s24;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17152.inp" -scrdir="/scratch/" chk=000103604.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 000103604 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 19 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 25 6 10 7 10 15 19 20 56 21 22 46 7 8 26 9 27 11 28 29 12 30 31 13 14 12 15 16 32 33 34 35 36 37 17 18 38 18 39 40 20 41 42 22 43 23 24 25 44 45 47 48 49 50 51 52 53 54 55 1.4342 1.4325 1.4323 1.4308 1.3648 1.4255 1.4304 0.9726 1.4566 1.4566 1.0199 1.5161 1.5366 1.0961 1.521 1.0969 1.5077 1.0959 1.0982 1.5065 1.096 1.0966 1.5229 1.5245 1.4043 1.4021 1.4014 1.0956 1.0944 1.0951 1.095 1.096 1.095 1.3947 1.3944 1.087 1.3924 1.0857 1.0861 1.527 1.0975 1.0961 1.5305 1.096 1.5324 1.5323 1.5333 1.094 1.0919 1.0961 1.0964 1.0964 1.0937 1.0968 1.0974 1.0972 1.0965 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 15 20 21 21 22 1 1 1 7 7 8 2 2 2 6 6 9 6 6 6 11 11 28 7 7 7 12 12 30 1 1 1 2 2 13 8 8 12 9 9 11 10 10 10 32 32 33 10 10 10 35 35 36 3 3 11 12 12 18 15 15 18 16 16 17 3 3 3 20 20 41 4 4 4 19 19 22 5 5 5 23 23 24 5 5 5 20 20 44 21 21 21 47 47 48 21 21 21 50 50 51 21 21 21 53 53 54 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 10 10 19 56 22 46 46 7 8 26 8 26 26 6 9 27 9 27 27 11 28 29 28 29 29 12 30 31 30 31 31 2 13 14 13 14 14 12 15 15 11 16 16 32 33 34 33 34 34 35 36 37 36 37 37 11 17 17 18 38 38 18 39 39 17 40 40 20 41 42 41 42 42 19 22 43 22 43 43 23 24 25 24 25 25 20 44 45 44 45 45 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 106.4415 105.1462 116.9694 107.7015 110.9469 110.2723 109.5436 104.0426 109.5923 107.3312 116.4282 110.8259 108.2286 104.4521 110.0775 106.8715 114.6816 110.4006 109.9599 115.7545 109.1064 108.148 110.291 106.2396 106.8928 110.8607 110.4658 108.9814 108.7616 109.4056 108.3206 110.0224 109.326 108.4799 108.7626 109.2116 111.0313 120.8905 119.6559 119.3571 119.9652 120.3007 119.7228 110.7869 111.2616 111.2441 107.2419 107.1212 109.0117 111.3017 110.6279 111.2775 107.0691 109.2251 107.163 121.137 118.3236 120.539 120.394 120.4098 119.1961 119.9923 122.7656 117.1923 119.9869 119.9459 120.0633 108.8446 112.2138 108.371 107.7124 109.5484 110.119 108.6867 108.1804 107.2549 113.297 109.1446 110.0876 108.5856 108.5752 109.3785 110.0684 110.0977 110.0986 112.0828 112.5127 110.4219 106.4636 106.4828 108.595 111.1706 111.3515 111.4226 107.4968 107.4736 107.7277 113.9102 111.7453 110.0467 108.4604 105.6076 106.6486 110.0752 111.7634 113.6477 106.7523 105.7437 108.4648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D155 D156 D157 D158 10 10 10 6 6 6 10 10 10 7 7 7 19 19 15 15 15 56 56 56 22 22 22 46 46 46 21 21 21 46 46 46 1 1 1 8 8 8 26 26 26 1 1 1 7 7 7 26 26 26 2 2 2 6 6 6 27 27 27 6 6 28 28 29 29 7 7 30 30 31 31 1 1 1 2 2 2 14 14 14 1 1 1 2 2 2 13 13 13 8 8 15 15 8 8 12 12 9 9 11 11 3 3 11 11 12 12 38 38 15 15 39 39 3 3 3 41 41 41 42 42 42 4 4 4 19 19 19 43 43 43 5 5 5 24 24 24 25 25 25 5 5 5 23 23 23 25 25 25 5 5 5 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 6 6 6 10 10 10 7 7 7 10 10 10 15 15 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 7 8 26 2 13 14 6 9 27 1 13 14 11 17 20 41 42 19 22 43 23 24 25 23 24 25 20 44 45 20 44 45 2 9 27 2 9 27 2 9 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 12 15 12 15 12 15 11 16 11 16 11 16 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 16 9 16 3 17 3 17 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 40 4 22 43 4 22 43 4 22 43 5 44 45 5 44 45 5 44 45 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 21.7185 -103.4516 139.2324 -4.5283 114.8507 -123.9383 28.5347 152.1298 -88.487 -15.7626 -135.4846 103.2003 150.21 -30.0071 -150.7007 -31.5821 90.2289 59.7363 -63.6662 177.613 -179.5693 -59.9049 60.2603 58.8807 178.5451 -61.2897 179.5673 -60.4838 61.0266 -58.4565 61.4925 -176.9971 -31.4697 -152.0399 83.0885 89.2145 -31.3556 -156.2272 -146.5366 92.8932 -31.9784 111.1851 -13.8868 -129.8099 -6.4939 -131.5658 112.5111 -132.0629 102.8652 -13.0579 -65.5664 173.7962 54.9034 51.8468 -68.7905 172.3166 176.9499 56.3125 -62.5803 24.5399 -159.0556 149.0009 -34.5947 -95.5077 80.8968 -35.3872 145.8321 86.2554 -92.5254 -155.6047 25.6145 -58.1749 61.0283 -177.2151 61.9795 -178.8173 -57.0607 -177.8258 -58.6226 63.1339 -59.4874 59.4208 178.431 -179.4049 -60.4967 58.5135 60.6674 179.5756 -61.4142 -2.6504 176.1374 -179.0655 -0.2776 2.7918 -176.9863 179.2518 -0.5264 179.6313 -0.5019 0.8475 -179.2857 -179.0176 -1.6571 0.7667 178.1272 -0.6126 -179.8977 179.519 0.2339 -0.1948 179.0895 -177.6995 1.5848 -61.6638 58.6179 -178.3354 176.4416 -63.2768 59.77 56.6678 176.9494 -60.0039 -57.3372 179.2435 63.509 -177.9061 58.6745 -57.06 59.5689 -63.8504 -179.5849 179.3315 59.4922 -60.8108 60.6041 -59.2352 -179.5382 -60.9461 179.2146 58.9116 73.9148 -49.4349 -167.7218 -167.3515 69.2988 -48.9881 -45.8018 -169.1515 72.5616 168.4294 49.9831 -73.1856 49.1894 -69.2569 167.5745 -72.3428 169.2109 46.0423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 335 336 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 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 113193 LenC2= 19788 LenP2D= 60538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.32D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 335 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00211 0.00326 0.00343 0.00380 0.00427 0.00436 0.00568 0.00604 0.00648 0.00785 0.00872 0.01126 0.01424 0.01534 0.01666 0.02094 0.02118 0.02160 0.02167 0.02180 0.02231 0.02427 0.02572 0.02794 0.03708 0.03967 0.04138 0.04536 0.04632 0.04736 0.04776 0.04939 0.05010 0.05334 0.05490 0.05520 0.05537 0.05551 0.05568 0.05584 0.05639 0.05662 0.05702 0.05712 0.05782 0.05847 0.05919 0.06008 0.06063 0.06283 0.06423 0.06615 0.07006 0.07604 0.07661 0.08925 0.09019 0.09082 0.09186 0.09691 0.09962 0.10496 0.11226 0.11504 0.12576 0.12852 0.13875 0.14682 0.15307 0.15357 0.15545 0.15606 0.15935 0.15964 0.15981 0.15985 0.16000 0.16002 0.16007 0.16010 0.16022 0.16025 0.16034 0.16073 0.16095 0.16221 0.16316 0.16661 0.17364 0.17615 0.18634 0.19835 0.21309 0.21774 0.22084 0.22300 0.23637 0.24588 0.25075 0.25206 0.26384 0.27089 0.27468 0.28730 0.29201 0.29349 0.29523 0.29762 0.30020 0.30160 0.30245 0.31471 0.31667 0.33389 0.33888 0.33946 0.33990 0.34003 0.34012 0.34036 0.34065 0.34079 0.34080 0.34089 0.34104 0.34112 0.34119 0.34148 0.34164 0.34185 0.34221 0.34228 0.34245 0.34265 0.34310 0.34325 0.34370 0.34494 0.34807 0.35035 0.35170 0.35277 0.35424 0.35861 0.36563 0.38804 0.39107 0.39782 0.40742 0.41603 0.41835 0.42270 0.44044 0.44745 0.45851 0.46345 0.46948 0.47685 0.49576 0.54168 0.56424 RFO step: Lambda=-5.59326720D-08. 1 2 0.00105366 0.00000042 0.00000022 0.00000005 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 D151 D152 D153 D154 D155 D156 D157 D158 2.80789 2.80162 2.80158 2.79350 2.65119 2.77547 2.74842 1.91585 2.84788 2.80714 1.95028 2.96937 2.90844 2.09436 2.91479 2.09564 2.86394 2.08180 2.09938 2.86923 2.09953 2.08685 2.88154 2.91006 2.67420 2.68368 2.67400 2.08170 2.08588 2.08471 2.08582 2.08707 2.08583 2.67736 2.66621 2.07052 2.67233 2.06754 2.07083 2.89538 2.09744 2.09101 2.94798 2.11307 2.92585 2.92705 2.94079 2.10085 2.08103 2.08704 2.08730 2.09392 2.08721 2.08762 2.08894 2.08986 2.09226 2.08886 1.87816 1.87476 2.08230 1.78475 2.07139 1.91393 1.93988 1.83259 1.88497 1.90041 1.99110 1.92866 1.92182 1.83231 1.89038 1.90450 1.98849 1.92682 1.91782 1.94982 1.91445 1.88182 1.93538 1.91670 1.86289 1.95321 1.87413 1.90011 1.92589 1.94031 1.86694 1.82245 1.88886 1.92702 1.88909 1.93208 1.99567 2.06714 2.13321 2.08266 2.04134 2.14062 2.10112 1.90648 1.92237 1.92373 1.90804 1.90380 1.89924 1.92127 1.93515 1.92200 1.89133 1.90170 1.89162 2.00875 2.17069 2.10375 2.08909 2.09286 2.10123 2.08128 2.11328 2.08856 2.10668 2.09543 2.08105 1.90077 1.92515 1.91046 1.89862 1.91582 1.91293 1.92918 1.90430 1.91169 1.96129 1.85096 1.90541 1.84935 1.91384 1.94971 1.91414 1.91781 1.91779 1.88302 1.98993 1.89306 1.91949 1.89075 1.88533 1.93024 1.92800 1.94031 1.89495 1.87991 1.88887 1.96093 1.92362 1.91270 1.89976 1.87093 1.89409 1.93284 1.93758 1.93229 1.88503 1.88115 1.89314 -0.30917 -2.44002 1.75650 0.54164 2.55121 -1.53562 0.37179 2.50225 -1.69359 -0.56698 -2.57639 1.50684 2.91552 -0.22477 -2.64136 -0.55893 1.54720 2.57064 0.40553 -1.67927 3.09867 -1.11995 1.01050 0.84357 2.90813 -1.24460 2.67101 -1.47468 0.62647 -1.36905 0.76845 2.86960 -0.03734 -2.10265 2.01291 2.02295 -0.04236 -2.20999 -2.08384 2.13403 -0.03359 1.30238 -0.85097 -2.87324 -0.72769 -2.88104 1.37988 -2.90773 1.22211 -0.80016 -1.24531 2.92191 0.90648 0.78646 -1.32950 2.93825 2.95892 0.84296 -1.17248 0.80260 -2.31852 2.94405 -0.17707 -1.28452 1.87755 -0.77277 2.35268 1.31302 -1.84472 -2.90168 0.22377 -0.99092 1.10493 -3.08238 0.97454 3.07039 -1.11692 3.13678 -1.05055 1.04532 -1.08125 1.01136 3.10481 -3.09059 -0.99798 1.09548 1.05356 -3.13701 -1.04356 -0.03444 3.12291 3.08728 -0.03855 0.04575 -3.09709 -3.07519 0.06516 -3.13488 0.00475 -0.00997 3.12966 3.09750 -0.05620 -0.04272 3.08677 0.03290 -3.11663 -3.10673 0.02694 -0.00664 -3.14037 -3.13631 0.01315 -1.18532 0.94668 3.02726 2.99899 -1.15220 0.92838 0.90599 3.03799 -1.16463 -0.66602 -2.84622 1.38000 -2.81207 1.29092 -0.76604 1.42267 -0.75752 -2.81449 -3.13038 1.05446 -1.04284 1.08845 -1.00990 -3.10720 -1.02142 -3.11977 1.06612 1.25620 -0.86574 -2.94908 -3.00308 1.15817 -0.92518 -0.89321 -3.01514 1.18470 -3.14027 1.04903 -1.05471 1.09558 -0.99831 -3.10205 -1.01209 -3.10598 1.07347 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00006 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00006 0.00005 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00012 -0.00001 0.00000 0.00000 0.00004 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00012 0.00006 0.00016 0.00032 -0.00004 0.00002 0.00012 0.00000 0.00000 -0.00006 0.00000 -0.00002 0.00007 -0.00001 -0.00019 0.00004 0.00011 -0.00003 0.00008 0.00007 -0.00008 0.00004 0.00000 -0.00005 0.00001 0.00001 0.00011 -0.00017 0.00007 -0.00003 0.00001 0.00006 -0.00004 -0.00004 -0.00009 -0.00001 0.00011 0.00009 -0.00008 0.00000 0.00007 -0.00008 0.00001 -0.00014 0.00005 0.00005 -0.00003 0.00005 0.00003 -0.00003 -0.00011 -0.00003 0.00008 0.00004 0.00005 -0.00005 0.00007 -0.00001 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00003 -0.00006 0.00019 -0.00008 -0.00005 -0.00002 0.00001 0.00007 -0.00004 -0.00004 0.00002 0.00005 -0.00006 0.00028 0.00001 -0.00001 -0.00006 -0.00004 -0.00019 -0.00001 -0.00006 -0.00005 0.00005 0.00003 0.00004 -0.00006 -0.00001 0.00003 0.00004 -0.00002 0.00002 0.00001 0.00000 -0.00008 0.00005 0.00006 -0.00004 0.00054 0.00054 0.00048 -0.00049 -0.00058 -0.00049 0.00010 0.00012 0.00012 0.00024 0.00029 0.00022 0.00046 0.00044 -0.00024 -0.00025 -0.00027 0.00023 0.00020 0.00012 -0.00024 -0.00019 -0.00032 -0.00040 -0.00035 -0.00048 0.00068 0.00083 0.00059 0.00080 0.00094 0.00070 -0.00038 -0.00020 -0.00036 -0.00038 -0.00020 -0.00035 -0.00030 -0.00012 -0.00027 0.00034 0.00035 0.00035 0.00034 0.00035 0.00035 0.00031 0.00032 0.00032 -0.00003 -0.00019 -0.00018 -0.00010 -0.00027 -0.00025 0.00000 -0.00017 -0.00015 -0.00016 -0.00033 -0.00021 -0.00038 -0.00022 -0.00040 0.00028 0.00033 0.00047 0.00052 0.00051 0.00056 0.00034 0.00025 0.00034 0.00035 0.00026 0.00035 0.00035 0.00026 0.00035 0.00023 0.00024 0.00022 0.00019 0.00019 0.00017 0.00023 0.00023 0.00021 -0.00012 -0.00017 0.00005 0.00000 0.00018 0.00020 0.00000 0.00002 -0.00008 -0.00005 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00024 -0.00007 -0.00009 -0.00027 -0.00010 -0.00012 -0.00025 -0.00008 -0.00011 -0.00070 -0.00087 -0.00058 -0.00072 -0.00089 -0.00061 -0.00068 -0.00085 -0.00056 -0.00013 -0.00015 -0.00013 -0.00014 -0.00016 -0.00014 -0.00011 -0.00013 -0.00011 -0.00048 -0.00048 -0.00052 -0.00041 -0.00041 -0.00045 -0.00037 -0.00037 -0.00041 -0.00008 -0.00015 -0.00004 -0.00016 -0.00024 -0.00013 -0.00019 -0.00026 -0.00016 2.80792 2.80161 2.80161 2.79345 2.65116 2.77548 2.74849 1.91558 2.84788 2.80700 1.95027 2.96941 2.90848 2.09434 2.91480 2.09563 2.86395 2.08180 2.09937 2.86924 2.09951 2.08687 2.88157 2.91008 2.67414 2.68374 2.67403 2.08172 2.08588 2.08470 2.08580 2.08705 2.08582 2.67736 2.66619 2.07052 2.67235 2.06754 2.07083 2.89537 2.09744 2.09100 2.94786 2.11306 2.92586 2.92706 2.94082 2.10088 2.08107 2.08703 2.08728 2.09391 2.08722 2.08762 2.08896 2.08985 2.09226 2.08886 1.87828 1.87482 2.08246 1.78507 2.07135 1.91396 1.94001 1.83259 1.88497 1.90035 1.99110 1.92864 1.92189 1.83230 1.89020 1.90454 1.98860 1.92679 1.91789 1.94989 1.91437 1.88186 1.93538 1.91665 1.86290 1.95322 1.87424 1.89994 1.92596 1.94028 1.86695 1.82250 1.88882 1.92698 1.88900 1.93208 1.99578 2.06722 2.13313 2.08266 2.04141 2.14054 2.10112 1.90634 1.92242 1.92377 1.90801 1.90384 1.89927 1.92124 1.93505 1.92197 1.89140 1.90174 1.89167 2.00870 2.17075 2.10374 2.08911 2.09281 2.10126 2.08129 2.11328 2.08855 2.10667 2.09545 2.08104 1.90075 1.92519 1.91044 1.89861 1.91587 1.91290 1.92912 1.90450 1.91160 1.96124 1.85093 1.90542 1.84941 1.91380 1.94968 1.91416 1.91786 1.91773 1.88330 1.98995 1.89305 1.91943 1.89071 1.88514 1.93023 1.92794 1.94026 1.89500 1.87994 1.88891 1.96087 1.92361 1.91274 1.89979 1.87091 1.89411 1.93285 1.93758 1.93220 1.88508 1.88121 1.89310 -0.30863 -2.43949 1.75698 0.54115 2.55063 -1.53612 0.37189 2.50237 -1.69347 -0.56674 -2.57611 1.50706 2.91598 -0.22433 -2.64160 -0.55918 1.54693 2.57087 0.40574 -1.67915 3.09843 -1.12015 1.01018 0.84317 2.90778 -1.24508 2.67169 -1.47385 0.62706 -1.36826 0.76939 2.87030 -0.03772 -2.10286 2.01255 2.02257 -0.04256 -2.21034 -2.08414 2.13391 -0.03387 1.30272 -0.85062 -2.87288 -0.72735 -2.88070 1.38023 -2.90742 1.22242 -0.79984 -1.24533 2.92172 0.90630 0.78636 -1.32977 2.93800 2.95892 0.84279 -1.17263 0.80244 -2.31885 2.94384 -0.17745 -1.28475 1.87715 -0.77249 2.35301 1.31349 -1.84419 -2.90117 0.22433 -0.99057 1.10518 -3.08204 0.97489 3.07065 -1.11657 3.13713 -1.05029 1.04567 -1.08102 1.01160 3.10503 -3.09040 -0.99779 1.09565 1.05379 -3.13678 -1.04334 -0.03456 3.12274 3.08733 -0.03855 0.04593 -3.09689 -3.07518 0.06518 -3.13496 0.00470 -0.01000 3.12966 3.09750 -0.05619 -0.04274 3.08676 0.03292 -3.11660 -3.10673 0.02694 -0.00664 -3.14037 -3.13632 0.01313 -1.18555 0.94662 3.02716 2.99872 -1.15230 0.92825 0.90573 3.03790 -1.16473 -0.66672 -2.84708 1.37942 -2.81279 1.29003 -0.76665 1.42199 -0.75837 -2.81505 -3.13051 1.05431 -1.04297 1.08831 -1.01006 -3.10734 -1.02153 -3.11990 1.06601 1.25572 -0.86622 -2.94960 -3.00349 1.15776 -0.92562 -0.89358 -3.01551 1.18429 -3.14034 1.04888 -1.05475 1.09541 -0.99855 -3.10218 -1.01228 -3.10624 1.07332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000009 0.004049 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.025192e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 19 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 25 6 10 7 10 15 19 20 56 21 22 46 7 8 26 9 27 11 28 29 12 30 31 13 14 12 15 16 32 33 34 35 36 37 17 18 38 18 39 40 20 41 42 22 43 23 24 25 44 45 47 48 49 50 51 52 53 54 55 1.4859 1.4826 1.4825 1.4783 1.4029 1.4687 1.4544 1.0138 1.507 1.4855 1.032 1.5713 1.5391 1.1083 1.5424 1.109 1.5155 1.1016 1.1109 1.5183 1.111 1.1043 1.5248 1.5399 1.4151 1.4201 1.415 1.1016 1.1038 1.1032 1.1038 1.1044 1.1038 1.4168 1.4109 1.0957 1.4141 1.0941 1.0958 1.5322 1.1099 1.1065 1.56 1.1182 1.5483 1.5489 1.5562 1.1117 1.1012 1.1044 1.1046 1.1081 1.1045 1.1047 1.1054 1.1059 1.1072 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 15 20 21 21 22 1 1 1 7 7 8 2 2 2 6 6 9 6 6 6 11 11 28 7 7 7 12 12 30 1 1 1 2 2 13 8 8 12 9 9 11 10 10 10 32 32 33 10 10 10 35 35 36 3 3 11 12 12 18 15 15 18 16 16 17 3 3 3 20 20 41 4 4 4 19 19 22 5 5 5 23 23 24 5 5 5 20 20 44 21 21 21 47 47 48 21 21 21 50 50 51 21 21 21 53 53 54 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 10 10 19 56 22 46 46 7 8 26 8 26 26 6 9 27 9 27 27 11 28 29 28 29 29 12 30 31 30 31 31 2 13 14 13 14 14 12 15 15 11 16 16 32 33 34 33 34 34 35 36 37 36 37 37 11 17 17 18 38 38 18 39 39 17 40 40 20 41 42 41 42 42 19 22 43 22 43 43 23 24 25 24 25 25 20 44 45 44 45 45 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 107.6104 107.4156 119.3069 102.2588 118.6822 109.6604 111.1471 104.9995 108.0006 108.8857 114.0816 110.504 110.1123 104.9836 108.3111 109.12 113.9322 110.3987 109.8827 111.7162 109.6897 107.8206 110.8892 109.8185 106.7357 111.9107 107.3798 108.8686 110.3452 111.1716 106.9679 104.4184 108.2238 110.41 108.2366 110.7002 114.3433 118.4383 122.224 119.3275 116.9599 122.6484 120.3852 109.2334 110.144 110.2215 109.3225 109.0795 108.8187 110.0807 110.8761 110.1225 108.3652 108.9594 108.382 115.0928 124.3711 120.536 119.6963 119.9121 120.3915 119.2485 121.0823 119.6656 120.704 120.0591 119.2354 108.906 110.3027 109.4614 108.783 109.7687 109.6028 110.5339 109.1086 109.5316 112.3734 106.0519 109.1719 105.9599 109.655 111.7104 109.6722 109.8825 109.8815 107.8889 114.0147 108.4643 109.9784 108.3321 108.0216 110.5944 110.4664 111.1716 108.5727 107.7112 108.2242 112.353 110.2155 109.5899 108.848 107.1965 108.5234 110.7433 111.0151 110.7119 108.0044 107.782 108.469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D155 D156 D157 10 10 10 6 6 6 10 10 10 7 7 7 19 19 15 15 15 56 56 56 22 22 22 46 46 46 21 21 21 46 46 46 1 1 1 8 8 8 26 26 26 1 1 1 7 7 7 26 26 26 2 2 2 6 6 6 27 27 27 6 6 28 28 29 29 7 7 30 30 31 31 1 1 1 2 2 2 14 14 14 1 1 1 2 2 2 13 13 13 8 8 15 15 8 8 12 12 9 9 11 11 3 3 11 11 12 12 38 38 15 15 39 39 3 3 3 41 41 41 42 42 42 4 4 4 19 19 19 43 43 43 5 5 5 24 24 24 25 25 25 5 5 5 23 23 23 25 25 25 5 5 5 23 23 23 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 6 6 6 10 10 10 7 7 7 10 10 10 15 15 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 7 8 26 2 13 14 6 9 27 1 13 14 11 17 20 41 42 19 22 43 23 24 25 23 24 25 20 44 45 20 44 45 2 9 27 2 9 27 2 9 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 12 15 12 15 12 15 11 16 11 16 11 16 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 16 9 16 3 17 3 17 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 40 4 22 43 4 22 43 4 22 43 5 44 45 5 44 45 5 44 45 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 -17.7143 -139.8031 100.64 31.0335 146.1734 -87.9847 21.3022 143.3686 -97.0356 -32.4856 -147.6166 86.3356 167.0467 -12.8786 -151.3388 -32.0243 88.6481 147.2866 23.2353 -96.2153 177.541 -64.1686 57.8975 48.3331 166.6235 -71.3104 153.0373 -84.4929 35.8942 -78.4411 44.0287 164.4158 -2.1394 -120.4732 115.3311 115.9065 -2.4273 -126.623 -119.3952 122.2709 -1.9248 74.6208 -48.7571 -164.6243 -41.6937 -165.0715 79.0612 -166.6004 70.0217 -45.8456 -71.3508 167.4133 51.9374 45.061 -76.1749 168.3492 169.5337 48.2978 -67.1781 45.9856 -132.8412 168.6816 -10.1452 -73.5978 107.5754 -44.2762 134.7986 75.2306 -105.6946 -166.2538 12.8211 -56.7754 63.3079 -176.6074 55.8371 175.9204 -63.9949 179.7244 -60.1922 59.8924 -61.9512 57.9467 177.8928 -177.0779 -57.18 62.7661 60.3646 -179.7375 -59.7914 -1.9736 178.9295 176.888 -2.2089 2.6215 -177.4501 -176.1952 3.7332 -179.6156 0.2721 -0.5715 179.3162 177.4735 -3.2198 -2.4479 176.8588 1.8848 -178.5696 -178.0023 1.5433 -0.3805 -179.9298 -179.6972 0.7535 -67.9137 54.2409 173.4489 171.8294 -66.016 53.192 51.9091 174.0637 -66.7282 -38.1604 -163.0763 79.0684 -161.1197 73.9645 -43.8909 81.513 -43.4029 -161.2582 -179.3574 60.4161 -59.7506 62.3635 -57.8629 -178.0296 -58.523 -178.7494 61.0839 71.9748 -49.6031 -168.9698 -172.064 66.358 -53.0086 -51.1769 -172.7549 67.8784 -179.9242 60.1049 -60.4303 62.7719 -57.1991 -177.7343 -57.9884 -177.9594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2182999999998 AuxInfo=1/0/N:23,24,25,13,14,18,16,17,9,8,22,19,12,20,11,15,7,6,21,10,5,4,3,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,13.3,15.3,16.3/rA:56OOOONCCCCCC3C3CCC3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s7;s1s2;s8;s9s11;s10;s10;s3s11;s12;s15;s16s17;s3;s4s19;s5;s5s20;s21;s21;s21;s6;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s19;s20;s22;s22;s5;s23;s23;s23;s24;s24;s24;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2775020 0.1658066 0.1172231 -9.99685 -9.95869 -9.95597 -9.95488 -9.95101 -9.94644 -9.92505 -9.90979 -9.90838 -9.90590 -9.90420 -9.89940 -9.89730 -9.89632 -9.89213 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0.01813 0.17309 -0.04907 -0.03697 0.07724 0.20515 0.10315 0.04605 0.07616 0.07830 -0.17658 -0.02414 0.03411 0.02691 -0.03518 0.07784 0.16643 0.11994 0.02908 0.22378 0.05687 0.31583 0.06040 0.00051 -0.00093 -0.00649 -0.00095 -0.00287 -0.00797 0.00405 -0.00046 0.00749 0.00652 -0.00486 0.00374 0.00557 -0.01155 -0.02122 -0.00276 -0.00276 0.00106 -0.00897 -0.01606 0.00676 -0.02821 -0.00466 0.01755 -0.00428 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -2.1697 0.5884 1.7279 2.8354 -149.9186 -150.7675 -150.3850 4.6484 15.4243 -9.2942 0.4384 -0.4105 -0.0280 4.6484 15.4243 -9.2942 -118.3710 -35.5491 -30.2570 -32.7058 21.4441 29.5933 -27.6618 -13.4855 37.2182 -7.8136 -7441.4349 -4151.3645 -907.4317 50.9295 180.6983 18.2617 -94.0359 -21.2457 0.2607 -2022.6329 -1423.5527 -871.7091 -167.4949 30.5099 -3.5375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2182999999998 AuxInfo=1/0/N:23,24,25,13,14,18,16,17,9,8,22,19,12,20,11,15,7,6,21,10,5,4,3,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,13.3,15.3,16.3/rA:56OOOONCCCCCC3C3CCC3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s7;s1s2;s8;s9s11;s10;s10;s3s11;s12;s15;s16s17;s3;s4s19;s5;s5s20;s21;s21;s21;s6;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s19;s20;s22;s22;s5;s23;s23;s23;s24;s24;s24;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2757587 0.1666258 0.1195587 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= 300 300 300 300 300 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 113193 LenC2= 19826 LenP2D= 60352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.97D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 302 302 302 302 302 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1134.28592396844 -1134.44728719552 -0.161363227072 -1134.80515718374 -0.357869988228 -1134.82109713097 -0.015939947223 -1134.83429703313 -0.013199902159 -1134.83598821630 -0.001691183179 -1134.83603498089 -0.000046764583 -1134.83604185524 -0.000006874350 -1134.83616303020 -0.000121174960 -1134.83617207901 -0.000009048812 -1134.83617137200 0.000000707007 -1134.83617230122 -0.000000929214 -1134.83617231342 -0.000000012207 -1134.83617231410 -0.000000000676 -1134.83617231416 -0.000000000059 -1134.83617231425 -0.000000000094 -1134.83617231 16 1.131056635045e+03 -7.520707811221e+03 2.818092018602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 939524096 MDV= 939323955 LenX= 939323955 LenY= 939226170 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. -8.53639168e-01 2.31497011e-01 6.79822013e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 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 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 0.010916884 0.011141675 -0.013837317 -0.003923722 -0.014082278 0.017950805 0.015094075 0.024093021 -0.025183811 0.020120360 -0.024317827 -0.013028415 -0.006422769 -0.013502322 -0.011281326 0.002069431 -0.017204385 -0.024949476 -0.029178119 -0.004591688 -0.013300565 -0.006110880 -0.008620378 -0.001532892 0.005491327 -0.001825281 0.005021361 0.027829333 0.034444358 0.040182236 0.005392227 0.008590084 -0.007312325 -0.003707068 -0.003425592 0.001253205 0.003879655 -0.006728144 0.006032961 -0.003124375 0.008989779 -0.002567083 -0.016656242 -0.008403269 0.012797238 -0.007808470 0.001563336 0.003932515 -0.006962625 -0.013495848 0.009983459 -0.006260416 -0.003835529 0.003699265 0.020353515 -0.010349555 0.016254537 -0.003652388 0.008859984 -0.006586145 0.001590715 0.010458278 -0.000005460 -0.005794597 -0.019112773 0.002847597 0.002406588 0.002361042 -0.002265250 0.000347357 0.013629907 -0.005433187 0.002818816 0.019505962 0.010387975 -0.001806848 0.003315741 -0.004627650 -0.005662181 0.004956518 -0.008710134 0.004169505 0.001460971 -0.001264095 0.002556087 -0.002138864 -0.007859670 -0.004739224 0.002742337 -0.007460439 -0.005114548 0.001355381 0.001159245 -0.001157176 -0.006495397 -0.001990105 0.003348991 0.005380248 -0.001380497 -0.002338712 0.002719462 0.004827562 0.005517246 0.001884017 -0.000363102 -0.004597637 0.000407011 -0.004802246 0.000249610 -0.000349688 0.006012661 -0.005840127 0.002577433 0.001735472 0.006031305 -0.002540197 -0.000411452 -0.001957602 -0.004775856 0.003779665 -0.007037046 0.000127354 0.006566787 0.002933471 -0.007702751 0.001428937 0.004488294 -0.006133786 0.001583070 -0.007718905 0.004741229 0.013272642 -0.003361341 0.004605985 -0.002555579 0.009776100 -0.006157024 0.002608870 0.000001433 0.005792247 0.001820724 -0.000612239 -0.003071276 -0.004915093 0.004569779 -0.003977807 0.004447287 -0.004945986 -0.001817937 0.001745142 0.001686182 -0.004277027 -0.003671707 0.002095731 0.006141168 0.000663407 0.001545792 0.006631212 0.002566475 0.004085684 -0.004832987 0.003386416 -0.005778678 -0.002571443 0.000402746 -0.009095572 0.007861170 -0.011055243 0.040182236 0.009523350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1134.88322320821 -1134.88325391623 -0.000030708021 -1134.88325328263 0.000000633602 -1134.88325415115 -0.000000868515 -1134.88325415545 -0.000000004306 -1134.88325416078 -0.000000005322 -1134.88325416119 -0.000000000414 -1134.88325416120 -0.000000000012 -1134.88325416 8 1.129218685819e+03 -7.481699205814e+03 2.800261440252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 939524096 MDV= 939323955 LenX= 939323955 LenY= 939226170 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.778904 -18.762299 -18.761017 -18.722734 -13.992603 -9.999094 -9.955724 -9.954467 -9.953833 -9.946225 -9.942450 -9.942328 -9.916229 -9.904311 -9.902249 -9.900111 -9.898515 -9.896071 -9.894786 -9.889260 -9.888210 -9.885167 -9.883149 -9.882989 -9.873992 -0.976328 -0.958310 -0.902592 -0.889675 -0.825644 -0.781109 -0.740769 -0.714380 -0.698525 -0.695669 -0.673955 -0.652639 -0.639114 -0.628829 -0.622169 -0.614833 -0.601797 -0.574854 -0.552406 -0.538963 -0.515657 -0.510091 -0.497993 -0.491775 -0.472169 -0.443375 -0.443052 -0.431074 -0.426463 -0.420961 -0.419706 -0.417309 -0.413196 -0.401194 -0.392754 -0.388204 -0.381765 -0.376404 -0.371137 -0.365629 -0.360592 -0.358346 -0.350874 -0.347938 -0.346472 -0.342478 -0.341354 -0.328980 -0.328252 -0.328141 -0.322764 -0.319756 -0.316685 -0.312253 -0.308828 -0.303743 -0.295642 -0.291334 -0.284892 -0.276604 -0.269103 -0.265923 -0.261954 -0.251391 -0.210106 -0.208316 -0.207624 -0.195446 -0.186603 -0.179470 -0.027500 -0.015895 0.041382 0.047392 0.061365 0.070303 0.082836 0.084267 0.088612 0.089678 0.100558 0.103718 0.105859 0.108320 0.109386 0.112989 0.116706 0.119399 0.124047 0.125919 0.132165 0.134647 0.137178 0.144269 0.148002 0.150976 0.151810 0.156669 0.159096 0.159893 0.164454 0.165656 0.167460 0.173904 0.176094 0.181418 0.182152 0.187712 0.189106 0.189719 0.196650 0.197924 0.201103 0.208530 0.209033 0.213920 0.214916 0.218160 0.222059 0.222785 0.233011 0.237456 0.242908 0.247238 0.254214 0.258601 0.266346 0.270003 0.278481 0.281134 0.290987 0.295752 0.299294 0.305844 0.310309 0.317858 0.321500 0.324702 0.329353 0.332229 0.337986 0.342886 0.348066 0.354808 0.356369 0.358733 0.369124 0.370680 0.374436 0.378461 0.380798 0.384755 0.387589 0.394384 0.400515 0.405232 0.408209 0.412030 0.416041 0.419455 0.423315 0.428914 0.433831 0.439390 0.445781 0.456238 0.458590 0.465494 0.480536 0.488370 0.495887 0.500753 0.509842 0.514434 0.524098 0.529504 0.547077 0.558103 0.566910 0.573262 0.597196 0.601382 0.609475 0.624850 0.637930 0.645405 0.658612 0.677608 0.685163 0.708895 0.712636 0.718640 0.733503 0.787671 0.794035 0.800426 0.810224 0.824790 0.840880 0.854751 0.865826 0.879186 0.885644 0.904398 0.912774 0.920415 0.932223 0.944623 0.955188 0.959221 0.962284 0.971063 0.983177 0.989118 0.996894 1.000831 1.016491 1.023962 1.029198 1.036972 1.039308 1.047718 1.063898 1.066677 1.076638 1.085551 1.088389 1.093228 1.103150 1.108058 1.115502 1.129724 1.131744 1.144205 1.147854 1.165400 1.184504 1.195833 1.200874 1.202244 1.224709 1.235341 1.250500 1.259383 1.271724 1.287773 1.291418 1.293856 1.304786 1.309021 1.327154 1.351734 1.369998 1.380688 1.422575 1.477558 1.529494 1.545000 1.775823 1.804909 1.836936 1.868142 22.323650 22.443454 22.476833 22.522811 22.528814 22.573763 22.598492 22.604949 22.621140 22.624813 22.636953 22.641998 22.649017 22.652245 22.657542 22.670483 22.693189 22.710541 22.748024 22.828199 31.516714 41.555615 41.576652 41.583873 41.592977 29.115921 29.116549 29.116514 29.118161 22.049054 15.962327 15.959143 15.959137 15.955241 15.957912 15.959169 15.962623 15.957614 15.954082 15.955457 15.952634 15.955825 15.954498 15.955043 15.954606 15.955513 15.956073 15.954857 15.956303 15.955797 2.239840 2.507449 2.420375 2.748059 1.786117 1.495347 1.503451 1.536512 1.581014 1.564621 1.618017 1.635465 1.690484 1.374076 1.355829 1.335904 1.568854 1.525853 1.561279 1.598429 1.676826 1.594109 1.372145 1.614769 1.301342 1.314824 1.246161 1.322950 1.241549 1.281178 1.262592 1.168472 1.337105 1.323625 1.227242 1.217416 1.128886 1.188472 1.260803 1.240274 1.313742 1.262825 1.188995 1.298816 1.444574 1.109924 1.211663 1.199529 1.315869 1.365114 1.229793 1.205732 1.121587 1.430248 1.441242 1.410334 1.659314 1.258910 1.363109 1.911859 2.107100 1.621966 2.082740 1.951004 2.232297 2.242982 1.310357 2.035525 1.834291 1.830134 1.430530 1.604467 1.829021 1.535075 1.584360 2.085368 1.307353 1.197580 1.275434 1.501585 1.508347 1.457251 1.584152 1.387012 1.200372 1.359977 1.159663 1.285688 1.280794 1.297413 1.165363 1.337463 1.324107 1.268114 1.273603 1.376723 1.472557 1.374307 1.204214 1.352691 1.166474 1.158638 1.025235 1.453278 1.519019 1.472109 1.330475 1.240939 1.478594 1.274518 1.423357 1.433736 1.357451 1.385573 1.413083 1.501879 1.578943 1.549698 1.358826 1.488735 1.286211 1.455047 1.648483 1.460099 1.519977 1.628586 1.820187 1.610896 1.764718 1.630033 1.528852 1.477926 1.617318 1.520879 1.447381 1.335218 1.530921 1.663583 1.532062 1.594008 1.962398 1.683767 1.835326 1.910718 1.784201 1.828451 1.985082 2.150611 2.047441 1.812925 2.119989 1.889957 2.130651 2.024841 2.378815 2.006641 2.433184 2.220895 2.206977 2.203949 1.972435 2.126394 1.822538 1.905691 1.658954 1.853203 2.332334 2.070607 1.829348 1.943571 2.035785 2.084295 2.038015 1.979903 2.049553 2.061217 2.015957 2.129589 1.982628 1.882116 1.959961 1.997000 2.053354 2.127980 3.101779 2.392041 2.340639 2.262014 2.191191 2.182275 2.068601 2.307757 2.265105 2.507753 2.350841 2.579157 2.353267 2.619552 2.671628 2.957222 2.758068 2.784709 2.801183 2.962091 2.886202 2.957467 2.956737 3.040541 2.981672 2.989104 2.879576 2.862958 2.908150 2.940370 3.015892 2.880013 2.922208 2.787911 2.837923 2.916757 2.848589 2.795430 2.807337 2.855883 2.755655 2.659796 2.803925 2.635554 2.757975 2.654285 2.746439 2.684468 2.869454 2.721219 2.685822 2.776467 2.802599 2.725624 2.781618 2.916637 2.718616 2.809741 2.940059 2.796188 2.789720 2.826548 2.752300 2.885442 2.747547 2.983711 2.959567 2.995678 3.316516 3.146261 2.971466 3.021493 3.702986 3.226379 4.799523 5.397345 5.296772 5.359320 57.410815 57.410013 57.412815 57.415236 57.418228 57.406584 57.397248 57.399750 57.392500 57.390196 57.396948 57.386919 57.391784 57.389765 57.387291 57.388017 57.399697 57.388862 57.393630 57.390741 80.071427 105.849236 105.843617 105.841550 105.843110 1.129218685819D+03 PT25968.100S 2017-07-29T16:24:31.000+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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13233 0.85933 0.94254 0.91518 1.19429 1.21491 1.03596 0.40487 0.35395 0.20860 1.13233 0.85932 0.94240 0.92463 1.08541 1.26579 1.09302 0.24585 0.39571 0.30467 1.13214 0.85955 0.92959 0.88892 1.02166 1.27980 1.19014 0.19772 0.40941 0.37455 1.13227 0.85954 0.94195 0.90151 1.21317 1.28696 0.96926 0.42104 0.47328 0.21246 1.15937 0.83085 0.83680 0.79728 0.92092 0.92594 1.20905 0.07937 0.08407 0.39861 1.17436 0.81397 0.74513 0.52857 0.81300 0.83073 0.94190 -0.00097 0.05804 0.18209 1.17435 0.81396 0.74285 0.56525 0.91360 0.93225 0.74565 0.07888 0.16571 0.02331 1.17418 0.81406 0.72193 0.66160 0.93093 0.87203 0.90949 0.21879 0.10532 0.18492 1.17418 0.81411 0.72272 0.66837 0.90792 0.86732 0.93964 0.16839 0.10455 0.25858 1.17455 0.81381 0.77297 0.37331 0.79465 0.90058 0.77531 -0.00280 0.03184 -0.00459 1.17426 0.81376 0.74579 0.43718 0.91324 0.87258 0.84508 -0.04643 0.00604 0.13689 1.17433 0.81382 0.75495 0.38636 0.89642 0.87889 0.83170 -0.19343 -0.01757 0.04912 1.17419 0.81417 0.72790 0.69563 0.90133 0.92669 0.91067 0.16615 0.22146 0.18744 1.17421 0.81423 0.73026 0.66732 0.93090 0.87044 0.93364 0.22780 0.12879 0.22933 1.17433 0.81379 0.77183 0.28559 0.78470 0.93563 0.86285 0.01184 -0.01970 0.13239 1.17431 0.81402 0.74896 0.54585 0.92315 0.88839 0.83493 0.23287 0.12310 0.19106 1.17426 0.81405 0.74657 0.52859 0.92283 0.89308 0.85149 0.05793 0.18936 0.21859 1.17436 0.81406 0.75224 0.52561 0.90829 0.89311 0.82767 0.02215 0.12668 0.20929 1.17432 0.81408 0.74602 0.61100 0.83674 0.90993 0.87834 0.05399 0.15993 0.14688 1.17438 0.81394 0.73898 0.56742 0.89750 0.91396 0.76026 0.14519 0.10695 0.04893 1.17437 0.81405 0.73869 0.41356 0.88979 0.79866 0.87193 -0.00542 -0.02443 0.01703 1.17422 0.81415 0.72864 0.63259 0.84495 0.88791 0.94411 0.05872 0.08344 0.24146 1.17423 0.81420 0.72697 0.69394 0.87561 0.91719 0.92899 0.14681 0.23058 0.23538 1.17421 0.81420 0.72480 0.70170 0.90710 0.91264 0.90805 0.18065 0.23327 0.20814 1.17423 0.81421 0.72555 0.68944 0.92291 0.91931 0.88208 0.22723 0.25900 0.14250 0.52333 0.24141 0.52516 0.23034 0.51115 0.23096 0.51545 0.24010 0.51401 0.25399 0.51391 0.24514 0.51393 0.24948 0.51311 0.26846 0.51174 0.26445 0.51194 0.26469 0.51398 0.26074 0.51197 0.26641 0.52123 0.23653 0.52111 0.22161 0.52118 0.24877 0.51663 0.27872 0.51831 0.23899 0.52167 0.26689 0.52441 0.29538 0.52157 0.24247 0.51510 0.26059 0.51467 0.27937 0.51198 0.24752 0.51542 0.28177 0.51876 0.24040 0.51159 0.24736 0.51413 0.27258 0.51447 0.26537 0.51518 0.27631 0.51791 0.24774 0.49415 0.15893 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 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 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 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0.38759 0.39438 0.40051 0.40523 0.40821 0.41203 0.41604 0.41945 0.42331 0.42891 0.43383 0.43939 0.44578 0.45624 0.45859 0.46549 0.48054 0.48837 0.49589 0.50075 0.50984 0.51443 0.52410 0.52950 0.54708 0.55810 0.56691 0.57326 0.59720 0.60138 0.60948 0.62485 0.63793 0.64541 0.65861 0.67761 0.68516 0.70889 0.71264 0.71864 0.73350 0.78767 0.79403 0.80043 0.81022 0.82479 0.84088 0.85475 0.86583 0.87919 0.88564 0.90440 0.91277 0.92041 0.93222 0.94462 0.95519 0.95922 0.96228 0.97106 0.98318 0.98912 0.99689 1.00083 1.01649 1.02396 1.02920 1.03697 1.03931 1.04772 1.06390 1.06668 1.07664 1.08555 1.08839 1.09323 1.10315 1.10806 1.11550 1.12972 1.13174 1.14420 1.14785 1.16540 1.18450 1.19583 1.20087 1.20224 1.22471 1.23534 1.25050 1.25938 1.27172 1.28777 1.29142 1.29386 1.30479 1.30902 1.32715 1.35173 1.37000 1.38069 1.42257 1.47756 1.52949 1.54500 1.77582 1.80491 1.83694 1.86814 22.32365 22.44345 22.47683 22.52281 22.52881 22.57376 22.59849 22.60495 22.62114 22.62481 22.63695 22.64200 22.64902 22.65224 22.65754 22.67048 22.69319 22.71054 22.74802 22.82820 31.51671 41.55562 41.57665 41.58387 41.59298 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77890 -18.76230 -18.76102 -18.72273 -13.99260 -9.99909 -9.95572 -9.95447 -9.95383 -9.94623 -9.94245 -9.94233 -9.91623 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0.74295 0.57309 0.90111 0.91326 0.71911 0.07797 0.14040 0.02766 1.17420 0.81409 0.71958 0.70192 0.95125 0.84922 0.89770 0.24536 0.07075 0.17410 1.17423 0.81410 0.72135 0.69733 0.90396 0.86039 0.92581 0.18411 0.09833 0.24099 1.17470 0.81386 0.77501 0.40563 0.68852 0.85934 0.86370 0.03765 0.04838 -0.01836 1.17430 0.81378 0.74701 0.44727 0.90593 0.86590 0.83980 -0.05807 0.01177 0.11439 1.17437 0.81384 0.75529 0.40237 0.89657 0.86629 0.82637 -0.19398 -0.01549 0.04697 1.17421 0.81425 0.72781 0.69508 0.92198 0.93941 0.86662 0.19695 0.23486 0.13717 1.17423 0.81431 0.72898 0.67378 0.93041 0.86600 0.92380 0.21792 0.12536 0.22749 1.17443 0.81381 0.77229 0.33861 0.76603 0.91963 0.85239 -0.00735 0.01686 0.13115 1.17435 0.81407 0.74809 0.55503 0.91757 0.87774 0.83196 0.22855 0.13717 0.19751 1.17430 0.81412 0.74462 0.53681 0.90929 0.88933 0.84278 0.08244 0.18597 0.21217 1.17441 0.81412 0.75284 0.53264 0.89801 0.88458 0.82214 0.02533 0.11592 0.20882 1.17441 0.81410 0.74740 0.61776 0.82471 0.86078 0.90511 0.04995 0.14329 0.13986 1.17444 0.81402 0.73934 0.56253 0.87906 0.90344 0.76225 0.12270 0.07275 0.02791 1.17449 0.81407 0.73845 0.44818 0.88179 0.75701 0.87225 0.01672 -0.00259 0.02340 1.17430 0.81423 0.72767 0.65104 0.84607 0.87545 0.91972 0.10679 0.08943 0.22828 1.17427 0.81424 0.72562 0.70088 0.86667 0.91970 0.91683 0.14066 0.24090 0.21774 1.17424 0.81424 0.72332 0.70712 0.90949 0.91329 0.88814 0.18489 0.21527 0.18084 1.17427 0.81427 0.72538 0.69366 0.91844 0.90644 0.87607 0.22857 0.20641 0.15492 0.51978 0.26013 0.51978 0.26212 0.50722 0.21433 0.50871 0.27935 0.50879 0.28230 0.51073 0.24684 0.50631 0.24165 0.50817 0.28276 0.50777 0.27467 0.50814 0.26900 0.51196 0.26205 0.50802 0.26630 0.51671 0.24741 0.51625 0.24367 0.51661 0.26287 0.51280 0.30414 0.51198 0.25206 0.51577 0.31904 0.51464 0.28540 0.51149 0.21571 0.50522 0.23724 0.51035 0.27810 0.50929 0.25873 0.51113 0.28854 0.50939 0.23502 0.50906 0.26834 0.51049 0.28486 0.50999 0.27786 0.51094 0.28749 0.51193 0.25244 0.46024 0.18287 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 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 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 -0.298739 -0.277888 -0.286564 -0.458631 -0.406801 -0.072001 -0.084009 -0.598179 -0.620614 0.351565 0.137930 0.427404 -0.708320 -0.682306 0.222142 -0.482050 -0.391838 -0.228808 -0.277370 -0.058437 0.276223 -0.432996 -0.717520 -0.710858 -0.698425 0.220086 0.218096 0.278452 0.211938 0.208916 0.242433 0.252035 0.209071 0.217558 0.222867 0.225987 0.225686 0.235881 0.240083 0.220520 0.183060 0.235965 0.165186 0.199960 0.272802 0.257540 0.211553 0.231988 0.200330 0.255592 0.222597 0.204648 0.212149 0.201575 0.235639 0.356899 0.00000 2.39131239e-01 1.01796546e+00 7.44291184e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6078 2.5874 1.8918 3.2624 -142.5029 -146.9391 -150.4975 4.2885 13.4792 -13.5106 4.1436 -0.2926 -3.8510 4.2885 13.4792 -13.5106 -26.1188 -12.1142 -25.0077 -30.8781 13.0726 11.0973 -28.3547 8.2846 30.2485 -6.8587 -7068.6657 -4038.1562 -1100.0996 57.0040 230.5465 13.8907 -210.6617 118.2655 -116.0544 -2008.0983 -1411.4421 -882.7101 -180.4874 67.7891 2.0951 0 -1134.8832542 8.126E-9 1.514E-5 3.0806639,-0.2175523,-2.8631117,3.18838,10.0214222,-10.0448139 C01 [X(C20H31N1O4)] 0.2391312 1.0179655 0.7442912 @ -0.000009404 0.000006802 0.000009683 -0.000001116 0.000007191 0.000039800 -0.000004084 -0.000021200 0.000020306 0.000034469 0.000048772 -0.000015437 -0.000042056 0.000010246 0.000035488 0.000048139 -0.000001195 -0.000020368 -0.000048070 -0.000005497 -0.000031102 0.000003302 -0.000003486 -0.000008990 0.000001159 -0.000000671 -0.000006921 0.000005156 -0.000001140 -0.000028299 -0.000022824 0.000006141 0.000013003 0.000023133 -0.000003774 -0.000001690 -0.000007873 0.000008551 0.000026206 0.000003240 0.000016465 -0.000012001 0.000014613 0.000002457 -0.000003130 -0.000000635 -0.000008505 0.000006757 -0.000007479 -0.000001700 0.000003189 -0.000003764 -0.000001524 0.000005673 -0.000005161 0.000023272 -0.000015453 -0.000010110 0.000020885 0.000036336 0.000027108 -0.000009818 -0.000003752 0.000064836 -0.000032694 -0.000031915 0.000009873 0.000007865 -0.000015238 -0.000016424 -0.000010060 -0.000011945 -0.000007988 0.000024702 0.000012076 -0.000006070 0.000003754 0.000010069 0.000008762 -0.000002211 0.000001910 -0.000000553 0.000001299 0.000004605 -0.000002967 -0.000006878 0.000004163 -0.000005297 -0.000004906 0.000009462 -0.000000839 0.000006018 0.000008843 0.000002689 -0.000007914 -0.000019219 0.000002553 -0.000003006 0.000001441 0.000004485 -0.000000968 -0.000003891 -0.000004402 -0.000003605 -0.000001124 -0.000003206 -0.000009041 -0.000000085 0.000000582 -0.000005683 -0.000000764 -0.000000626 0.000004386 0.000001839 0.000003501 0.000000574 0.000002656 0.000001856 0.000000999 0.000002638 0.000005247 -0.000006114 0.000004351 0.000001728 -0.000000525 0.000003325 -0.000004211 -0.000004292 -0.000002270 -0.000012671 0.000017374 -0.000004909 -0.000014427 0.000001940 0.000000762 0.000008502 -0.000000914 -0.000008543 -0.000003466 -0.000001457 -0.000001342 -0.000005808 -0.000001651 0.000004112 -0.000006186 0.000001095 -0.000003272 -0.000001337 0.000004241 0.000013025 0.000008938 0.000001543 -0.000001818 -0.000001751 0.000007223 -0.000002990 0.000004173 -0.000002095 -0.000005757 -0.000003624 -0.000002179 -0.000000715 0.000001941 -0.000009693 -0.000008487 -0.000025556 -0.000059398 -0.000010291 318.2182999999998 AuxInfo=1/0/N:23,24,25,13,14,18,16,17,9,8,22,19,12,20,11,15,7,6,21,10,5,4,3,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,13.3,15.3,16.3/rA:56OOOONCCCCCC3C3CCC3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s7;s1s2;s8;s9s11;s10;s10;s3s11;s12;s15;s16s17;s3;s4s19;s5;s5s20;s21;s21;s21;s6;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s19;s20;s22;s22;s5;s23;s23;s23;s24;s24;s24;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000103604 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H31NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2182999999998 0 1 AuxInfo=1/0/N:23,24,25,13,14,18,16,17,9,8,22,19,12,20,11,15,7,6,21,10,5,4,3,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,13.3,15.3,16.3/rA:56OOOONCCCCCC3C3CCC3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s7;s1s2;s8;s9s11;s10;s10;s3s11;s12;s15;s16s17;s3;s4s19;s5;s5s20;s21;s21;s21;s6;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s19;s20;s22;s22;s5;s23;s23;s23;s24;s24;s24;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18679.inp" -scrdir="/scratch/" chk=000103604-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 000103604 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000363 0.000060 0.092271 0.023163 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.380684e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2417.3358612634 312 724 312 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C20H31NO4 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 0 318.2182999999998 AuxInfo=1/0/N:23,24,25,13,14,18,16,17,9,8,22,19,12,20,11,15,7,6,21,10,5,4,3,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,13.3,15.3,16.3/rA:56OOOONCCCCCC3C3CCC3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s7;s1s2;s8;s9s11;s10;s10;s3s11;s12;s15;s16s17;s3;s4s19;s5;s5s20;s21;s21;s21;s6;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s19;s20;s22;s22;s5;s23;s23;s23;s24;s24;s24;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2757587 0.1666258 0.1195587 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 113193 LenC2= 19826 LenP2D= 60352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.97D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 302 302 302 302 302 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1134.36656863800 -1134.50806353579 -0.141494897794 -1134.85084334455 -0.342779808759 -1134.87077783562 -0.019934491072 -1134.88141538350 -0.010637547881 -1134.88254041462 -0.001125031119 -1134.88260732015 -0.000066905529 -1134.88261743038 -0.000010110225 -1134.88313949458 -0.000522064208 -1134.88314570566 -0.000006211077 -1134.88314383718 0.000001868480 -1134.88314622488 -0.000002387699 -1134.88314627146 -0.000000046584 -1134.88314627205 -0.000000000584 -1134.88314627216 -0.000000000114 -1134.88314627228 -0.000000000121 -1134.88314627 16 1.129219247105e+03 -7.481700315415e+03 2.800262060774e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314962 IEndB= 314962 NGot= 939524096 MDV= 939323431 LenX= 939323431 LenY= 939225646 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 3.32D+02 9.37D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 1.02D+02 2.28D+00. 168 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 2.19D-01 3.56D-02. 168 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 5.74D-05 4.16D-04. 85 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 5.18D-09 7.10D-06. 3 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 6.68D-13 6.27D-08. 2 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 5.30D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 762 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.662 2.471 240.150 -4.606 -17.780 193.834 429.689 -14.883 374.278 -23.365 -48.003 354.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11881.500S 2017-07-29T17:14:21.000+02:00 -18.77890 -18.76226 -18.76098 -18.72273 -13.99261 -9.99908 -9.95572 -9.95445 -9.95383 -9.94623 -9.94245 -9.94233 -9.91623 -9.90430 -9.90225 -9.90010 -9.89851 -9.89608 -9.89479 -9.88926 -9.88821 -9.88516 -9.88315 -9.88299 -9.87399 -0.97631 -0.95831 -0.90259 -0.88966 -0.82565 -0.78111 -0.74077 -0.71438 -0.69852 -0.69567 -0.67395 -0.65264 -0.63911 -0.62883 -0.62217 -0.61483 -0.60180 -0.57485 -0.55240 -0.53896 -0.51565 -0.51009 -0.49799 -0.49177 -0.47217 -0.44338 -0.44305 -0.43107 -0.42646 -0.42096 -0.41970 -0.41731 -0.41319 -0.40119 -0.39275 -0.38820 -0.38176 -0.37640 -0.37114 -0.36563 -0.36059 -0.35834 -0.35087 -0.34794 -0.34647 -0.34247 -0.34135 -0.32898 -0.32825 -0.32814 -0.32276 -0.31976 -0.31668 -0.31225 -0.30883 -0.30374 -0.29564 -0.29133 -0.28489 -0.27660 -0.26909 -0.26592 -0.26195 -0.25139 -0.21009 -0.20828 -0.20762 -0.19545 -0.18660 -0.17947 -0.02749 -0.01589 0.04140 0.04739 0.06137 0.07031 0.08285 0.08427 0.08861 0.08968 0.10056 0.10372 0.10587 0.10833 0.10939 0.11299 0.11670 0.11940 0.12405 0.12594 0.13217 0.13465 0.13718 0.14427 0.14801 0.15098 0.15182 0.15667 0.15910 0.15990 0.16446 0.16566 0.16747 0.17391 0.17610 0.18146 0.18216 0.18774 0.18911 0.18972 0.19665 0.19792 0.20110 0.20853 0.20905 0.21392 0.21491 0.21816 0.22206 0.22279 0.23301 0.23747 0.24291 0.24724 0.25421 0.25861 0.26636 0.26999 0.27848 0.28113 0.29099 0.29576 0.29930 0.30587 0.31032 0.31786 0.32151 0.32471 0.32935 0.33224 0.33799 0.34293 0.34808 0.35482 0.35638 0.35879 0.36915 0.37069 0.37445 0.37849 0.38083 0.38476 0.38759 0.39438 0.40052 0.40527 0.40822 0.41203 0.41605 0.41948 0.42333 0.42894 0.43383 0.43939 0.44579 0.45628 0.45860 0.46550 0.48056 0.48837 0.49591 0.50079 0.50985 0.51444 0.52409 0.52948 0.54711 0.55809 0.56692 0.57325 0.59719 0.60136 0.60949 0.62482 0.63794 0.64540 0.65860 0.67762 0.68517 0.70891 0.71263 0.71863 0.73351 0.78766 0.79405 0.80042 0.81023 0.82479 0.84087 0.85475 0.86584 0.87918 0.88565 0.90441 0.91277 0.92042 0.93222 0.94463 0.95520 0.95922 0.96228 0.97106 0.98318 0.98913 0.99690 1.00083 1.01650 1.02397 1.02920 1.03698 1.03931 1.04772 1.06390 1.06667 1.07663 1.08555 1.08839 1.09323 1.10315 1.10806 1.11550 1.12973 1.13175 1.14421 1.14786 1.16540 1.18450 1.19584 1.20088 1.20225 1.22472 1.23533 1.25050 1.25938 1.27172 1.28777 1.29142 1.29386 1.30478 1.30902 1.32717 1.35174 1.37000 1.38068 1.42259 1.47756 1.52950 1.54501 1.77581 1.80491 1.83694 1.86821 22.32365 22.44346 22.47683 22.52281 22.52882 22.57377 22.59850 22.60495 22.62114 22.62482 22.63695 22.64200 22.64902 22.65225 22.65754 22.67048 22.69319 22.71054 22.74803 22.82821 31.51671 41.55561 41.57666 41.58391 41.59301 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 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 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 -0.299009 -0.278075 -0.286571 -0.458624 -0.406708 -0.071717 -0.084072 -0.598508 -0.620544 0.352026 0.137851 0.427335 -0.708412 -0.682195 0.222205 -0.482005 -0.391710 -0.228775 -0.277376 -0.058448 0.276061 -0.433097 -0.717390 -0.710899 -0.698391 0.220083 0.218105 0.278484 0.211936 0.208934 0.242427 0.252009 0.209074 0.217550 0.222838 0.225958 0.225658 0.235877 0.240064 0.220508 0.183104 0.235946 0.165193 0.199977 0.272837 0.257547 0.211537 0.231969 0.200309 0.255599 0.222618 0.204656 0.212155 0.201571 0.235636 0.356888 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C C C C C C C C C C C C C C -0.299009 -0.278075 -0.286571 -0.101735 -0.149161 0.148366 0.134033 -0.108088 -0.169183 0.352026 0.137851 0.427335 -0.029778 -0.007742 0.222205 -0.246128 -0.151646 -0.008268 0.141674 0.106744 0.276061 0.039717 -0.073575 -0.028026 -0.049028 0.00000 1.80313101e-01 1.07707979e+00 6.74650589e-01 2.61661555e+02 2.47142208e+00 2.40150400e+02 -4.60556520e+00 -1.77798515e+01 1.93833546e+02 -9.9514 -0.0003 0.0007 0.0011 4.1164 7.0263 12.6796 21.1951 37.0320 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3017 20.9900 36.9659 38.8710 48.6623 55.0252 73.1089 84.0425 99.6624 113.4445 152.7578 154.9349 171.9054 184.6558 207.9486 213.0497 222.2101 238.5426 258.8675 260.8199 264.6790 275.4630 291.3316 296.9340 301.2376 303.1478 339.1074 344.1046 358.4703 402.3440 428.7793 438.6825 446.5450 465.8695 476.1509 487.5328 497.1378 500.0257 516.7631 532.1816 583.1922 601.3002 613.9422 631.0472 658.5726 710.4683 719.3512 745.2423 756.8114 759.7191 770.6939 778.9821 798.0097 807.9366 824.0337 848.8995 859.0736 865.5691 878.3250 886.9829 908.4837 918.0064 918.4721 925.5092 931.6677 950.4961 952.6431 959.2107 976.3084 983.6993 994.7411 1004.9683 1019.0363 1022.8939 1041.0281 1057.5755 1073.7876 1077.7850 1091.7462 1100.3277 1107.4239 1142.4317 1174.0904 1179.7548 1181.6089 1188.8834 1193.6535 1197.1882 1211.9817 1233.0397 1233.2899 1240.6601 1243.3118 1255.1236 1272.8261 1276.7055 1282.7893 1285.5338 1297.1752 1311.4794 1326.2251 1337.9729 1350.9930 1362.7475 1372.7915 1374.8035 1376.2547 1379.9649 1389.8608 1397.0161 1402.0218 1421.8561 1441.1521 1442.5283 1450.6709 1450.9911 1451.9021 1454.9709 1455.4281 1461.4982 1463.4127 1466.5349 1468.5706 1472.5929 1477.8278 1479.1930 1485.0351 1487.9175 1502.5071 1599.1104 1611.3121 2879.7427 2942.9866 2956.8261 2959.3741 2967.1751 2968.8259 2971.6904 2972.1392 2982.6696 2989.8876 2995.2760 3003.7236 3041.2986 3056.3653 3060.7224 3066.9749 3073.0676 3078.4496 3083.5953 3086.1349 3090.3577 3091.7137 3092.6858 3096.7585 3105.5561 3119.4167 3124.6771 3144.1007 3164.0911 3176.0657 3402.6588 4.1159 3.8856 3.8228 3.2648 3.8156 3.8358 3.6651 4.6888 4.2447 4.6234 1.0342 3.0498 1.7533 4.4317 1.1870 1.3493 3.1028 1.7447 1.5533 1.7952 1.6063 3.2859 2.4020 2.5179 2.5103 2.5485 2.3267 2.5284 2.3825 2.4683 2.4570 2.3538 3.9124 4.3504 4.1839 3.1653 3.9285 3.3665 2.8618 4.6437 4.0566 4.0327 4.2550 2.8175 1.9158 4.0819 2.7442 3.4286 4.3445 2.5793 4.0637 2.2655 2.9504 1.3558 3.1534 2.9017 2.6792 2.6354 2.0773 2.1465 1.7696 2.0028 1.6819 1.9035 2.1851 1.2270 1.7510 1.4737 2.5111 1.3612 2.8434 1.9850 1.8004 1.4817 2.2749 2.9337 2.2751 2.2130 3.4172 1.8146 2.5111 1.8903 1.1613 1.3359 1.1398 1.4976 2.4192 2.1438 2.4300 1.8079 1.7240 1.6404 1.6513 2.4355 3.3511 2.1604 1.2690 1.1959 1.3154 1.8700 1.2642 1.2703 1.4419 1.6018 1.2227 1.2998 1.2986 1.2278 1.2455 4.1070 1.2246 1.5939 1.1748 1.1518 1.0774 1.3231 1.0521 1.0589 1.1983 1.0498 1.7586 1.0560 1.0647 1.0496 1.0717 2.3671 1.0654 1.1063 1.0567 6.9424 7.6102 1.0815 1.0699 1.0731 1.0692 1.0365 1.0577 1.0390 1.0773 1.0359 1.0459 1.0753 1.0356 1.1044 1.0932 1.0984 1.0978 1.0993 1.0987 1.0905 1.0995 1.0998 1.0963 1.0950 1.1003 1.0995 1.1007 1.0860 1.0927 1.0970 1.0632 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