Gaussian 09 GINC-KIMIK2033 CBGUSER 000211586 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 391.2608095999997 0 1 AuxInfo=1/0/N:30,27,28,10,11,25,22,23,21,26,8,9,12,13,20,17,19,18,24,15,16,14,29,1,2,3,7,5,6,4/E:(2,3)(4,5)(7,8)(11,12)(24,25,26)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.2,30.1/rA:52FFFO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s8;s9s10;s5;s6s12;s4s6;s14;s7;s15s16;s16;s15;s18;s18;s19;s19;s20;s21;s24s25;s22;s23;s1s2s3s24;s27s28;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s20;s21;s22;s23;s25;s26;s27;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13936.inp" -scrdir="/scratch/" chk=000211586.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211586 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 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 30 29 29 29 14 8 9 12 7 13 14 16 10 31 32 11 33 34 11 35 36 37 38 13 39 40 41 42 15 17 19 17 18 43 20 21 22 23 24 44 25 45 27 46 28 47 26 29 26 48 49 30 50 30 51 52 1.3434 1.3442 1.345 1.2164 1.5013 1.5028 1.4975 1.3396 1.4993 1.4474 1.3331 1.5448 1.1117 1.1038 1.5444 1.1101 1.1107 1.5398 1.102 1.1016 1.1017 1.1023 1.5438 1.111 1.1111 1.1123 1.1187 1.476 1.3628 1.4747 1.4459 1.4797 1.0925 1.4027 1.4048 1.4061 1.4051 1.402 1.0939 1.3959 1.0907 1.3967 1.0886 1.3967 1.092 1.4003 1.5051 1.399 1.0906 1.0915 1.3986 1.089 1.3985 1.0893 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 7 13 6 5 5 5 10 10 31 5 5 5 11 11 33 8 8 8 11 11 35 9 9 9 10 10 37 5 5 5 13 13 39 6 6 6 12 12 41 4 4 6 14 14 17 7 7 17 15 15 16 16 16 20 15 15 22 18 18 24 18 18 25 19 19 27 19 19 28 20 20 26 21 21 26 24 24 25 22 22 30 23 23 30 1 1 1 2 2 3 27 27 28 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 9 12 12 13 14 14 16 10 31 32 31 32 32 11 33 34 33 34 34 11 35 36 35 36 36 10 37 38 37 38 38 13 39 40 39 40 40 12 41 42 41 42 42 6 15 15 17 19 19 17 18 18 16 43 43 20 21 21 22 23 23 24 44 44 25 45 45 27 46 46 28 47 47 26 29 29 26 48 48 25 49 49 30 50 50 30 51 51 2 3 24 3 24 24 28 52 52 105.1823 112.0886 111.8536 115.3442 125.0705 119.5527 118.9432 108.2363 106.2085 112.3694 110.6639 112.3258 106.8736 108.2068 106.5539 112.0884 110.8697 112.107 106.8897 105.7847 111.1369 111.0855 111.0084 111.4806 106.4317 106.0161 110.9819 110.9808 111.5083 111.0828 106.3539 107.2051 109.662 113.1498 109.3902 111.1433 106.2661 110.7769 109.82 107.4627 110.5848 111.0907 106.9856 117.7418 128.1225 114.1353 119.8477 117.9773 122.175 122.109 117.4955 120.3943 119.8112 121.6609 118.525 120.1959 119.7876 120.0164 119.8299 120.5954 119.574 119.5871 119.5617 120.8502 119.8725 120.1078 120.0171 120.0339 120.251 119.7088 120.0338 119.9109 120.0438 120.4892 118.3873 121.1234 120.4749 119.8768 119.6479 119.5567 121.1659 119.2772 120.2269 119.8126 119.96 120.2553 119.735 120.0087 103.5038 103.4195 116.3486 103.8222 114.165 114.0689 119.868 120.0601 120.0707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 13 14 7 7 7 14 14 14 7 7 13 13 6 6 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 5 5 5 39 39 39 40 40 40 4 4 6 6 14 14 19 19 14 14 17 17 7 7 18 18 7 7 17 17 16 16 21 21 16 16 20 20 15 15 23 23 15 15 22 22 18 18 44 44 18 18 45 45 19 19 46 46 19 19 47 47 20 20 29 29 20 20 20 26 26 26 21 21 48 48 22 22 50 50 23 23 51 51 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 7 7 13 13 13 13 13 13 14 14 14 14 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 29 29 29 29 29 29 26 26 26 26 30 30 30 30 30 30 30 30 10 31 32 10 31 32 11 33 34 11 33 34 13 39 40 13 39 40 16 16 12 41 42 12 41 42 4 15 4 15 17 18 11 35 36 11 35 36 11 35 36 10 37 38 10 37 38 10 37 38 9 37 38 9 37 38 9 37 38 6 41 42 6 41 42 6 41 42 17 19 17 19 16 43 16 43 22 23 22 23 15 43 15 43 20 21 20 21 24 44 24 44 25 45 25 45 27 46 27 46 28 47 28 47 26 29 26 29 26 48 26 48 30 50 30 50 30 51 30 51 25 49 25 49 1 2 3 1 2 3 24 49 24 49 28 52 28 52 27 52 27 52 -25.4186 93.4434 -150.0369 96.3422 -144.7957 -28.2761 24.8476 -94.4273 148.9748 -97.066 143.6591 27.0612 159.6192 40.9527 -77.4887 -82.5231 158.8105 40.3691 -178.9853 -1.0843 93.6825 -28.7612 -144.7957 -84.3427 153.2136 37.1792 -176.7488 3.0481 1.0705 -179.1326 -0.8323 179.5752 16.2762 -104.3021 137.3966 -99.7235 139.6982 21.397 140.9204 20.3422 -97.9591 -14.8473 -136.0867 105.8761 101.6652 -19.5742 -137.6114 -138.9635 99.7972 -18.24 -0.8375 120.0622 -121.4949 119.8244 -119.2759 -0.833 -121.7018 -0.8021 117.6408 145.0945 -92.9083 25.7321 -96.0634 25.9338 144.5743 20.9688 142.966 -98.3935 176.5469 -3.4603 -3.2246 176.7682 1.6787 -178.9543 -178.3138 1.0532 -139.2617 41.0355 40.7309 -138.9718 0.4862 -178.9007 -179.9329 0.6802 49.6878 -130.2708 -129.912 50.1294 179.3758 -0.9885 -0.6658 178.97 -179.497 1.0948 0.5444 -178.8638 -178.8497 2.0617 0.8561 -178.2325 178.6924 -2.5449 -1.0111 177.7516 0.3588 -179.747 -179.2721 0.6221 -0.1112 -179.9042 179.2975 -0.4954 -0.1084 -179.8586 178.9851 -0.7651 0.4197 -179.9509 -178.3413 1.2881 0.0714 179.9239 -179.8199 0.0326 178.4602 -61.0199 58.1371 -1.6463 118.8736 -121.9694 -0.1961 179.9486 179.5974 -0.2579 -0.4886 179.9171 179.2612 -0.3331 0.3328 179.9271 -179.2956 0.2987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 129982 LenC2= 19386 LenP2D= 58154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 7.66D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00052 0.00175 0.00218 0.00412 0.00450 0.00844 0.00928 0.01115 0.01369 0.01570 0.01665 0.01699 0.01792 0.01816 0.01921 0.01979 0.01995 0.02054 0.02059 0.02069 0.02078 0.02098 0.02098 0.02103 0.02113 0.02114 0.02119 0.02121 0.02127 0.02139 0.02169 0.02208 0.02239 0.02834 0.03856 0.04312 0.04448 0.04532 0.04867 0.04958 0.05050 0.05327 0.05492 0.05658 0.05772 0.06077 0.06273 0.06920 0.07353 0.08207 0.08607 0.08753 0.09270 0.09364 0.09674 0.10479 0.11155 0.11628 0.12471 0.12874 0.14156 0.15517 0.15849 0.15914 0.15981 0.15996 0.15998 0.16000 0.16002 0.16009 0.16046 0.18757 0.20888 0.21621 0.21931 0.21981 0.22004 0.22208 0.22592 0.22784 0.23365 0.23468 0.23761 0.24252 0.24806 0.24953 0.24986 0.25057 0.25125 0.25301 0.25989 0.26359 0.27104 0.27273 0.28657 0.29153 0.31111 0.31270 0.31592 0.31884 0.32158 0.32433 0.32478 0.32495 0.32600 0.32811 0.33103 0.33286 0.33352 0.33450 0.33515 0.33546 0.33848 0.34044 0.34390 0.34530 0.34614 0.34659 0.34739 0.34781 0.34900 0.34937 0.34977 0.35074 0.35130 0.35658 0.36166 0.37623 0.38973 0.41108 0.41498 0.41606 0.42183 0.44699 0.45097 0.45334 0.45421 0.45749 0.45925 0.46160 0.46539 0.49562 0.50701 0.54663 0.55123 0.56550 0.57672 0.74496 0.91956 RFO step: Lambda=-1.16618959D-07. 1 2 0.00117314 0.00000098 0.00000071 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 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 2.67873 2.69567 2.67282 2.40571 2.81910 2.83218 2.80273 2.58019 2.80269 2.71453 2.55664 2.94649 2.09328 2.08462 2.98049 2.08923 2.08556 2.95108 2.08930 2.08644 2.08716 2.08545 2.92759 2.08900 2.10693 2.07823 2.08123 2.79245 2.63696 2.80631 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-0.00101 -0.00096 0.00006 -0.00011 -0.00001 -0.00018 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 2.67881 2.69561 2.67283 2.40569 2.81916 2.83213 2.80286 2.58015 2.80271 2.71460 2.55665 2.94654 2.09326 2.08463 2.98043 2.08923 2.08553 2.95122 2.08928 2.08644 2.08714 2.08545 2.92759 2.08900 2.10691 2.07825 2.08123 2.79242 2.63696 2.80629 2.71027 2.81436 2.06559 2.68303 2.68515 2.69588 2.69297 2.66135 2.06568 2.66701 2.06856 2.66144 2.07140 2.66662 2.06307 2.67599 2.83974 2.66290 2.06841 2.06721 2.67474 2.07030 2.67050 2.07020 2.07041 1.81090 1.99610 1.97441 2.00622 2.21699 2.05799 2.04769 1.84411 1.89136 1.93473 1.91736 1.99124 1.88308 1.86873 1.89904 1.92514 1.92135 1.96315 1.88582 1.80435 1.91908 1.96319 1.93038 1.96615 1.88070 1.82903 1.92657 1.94823 1.94123 1.94520 1.87469 1.90448 1.90205 1.97717 1.89816 1.89851 1.88205 1.94951 1.88186 1.87725 1.92304 1.91098 1.92050 2.07332 2.21678 1.99294 2.05699 2.10617 2.12002 2.11460 2.02033 2.14823 2.13294 2.07464 2.07560 2.08954 2.12624 2.06738 2.09294 2.12695 2.06316 2.10027 2.07338 2.10952 2.10910 2.10376 2.07022 2.11314 2.09287 2.07638 2.10331 2.07996 2.09986 2.11256 2.08602 2.08408 2.10366 2.08989 2.08962 2.07336 2.10083 2.10896 2.09665 2.09024 2.09619 2.10580 2.08345 2.09392 1.84122 1.86211 1.96662 1.84445 1.96595 1.97315 2.08406 2.09833 2.10072 -0.70199 1.35218 -2.86765 1.45691 -2.77210 -0.70875 0.54282 -1.53329 2.68415 -1.63018 2.57690 0.51115 2.72282 0.65239 -1.44267 -1.49198 2.72078 0.62572 -3.11508 -0.04304 1.59242 -0.52285 -2.59340 -1.48634 2.68158 0.61103 -3.06103 0.09783 0.00919 -3.11513 -0.01838 3.13084 0.58106 -1.48038 2.70681 -1.45558 2.76617 0.67017 2.71079 0.64936 -1.44665 -0.18002 -2.27164 1.92784 1.88160 -0.21002 -2.29373 -2.29753 1.89403 -0.18967 -0.23551 1.84629 -2.34537 1.81803 -2.38335 -0.29183 -2.35926 -0.27746 1.81406 2.99242 -1.19957 0.91495 -1.21790 0.87329 2.98781 0.82758 2.91877 -1.24989 3.06915 -0.06758 -0.09139 3.05507 0.04299 -3.09537 -3.10352 0.04131 -2.66643 0.49362 0.48021 -2.64292 0.01597 -3.12886 -3.13382 0.00454 0.23556 -2.89849 -2.89824 0.25089 -3.14143 0.00702 -0.00712 3.14133 -3.13906 0.01858 0.00998 -3.11557 -3.10495 0.08015 0.01886 -3.07923 3.09963 -0.05328 -0.02380 3.10647 0.00104 3.10753 3.13563 -0.04106 -0.00675 3.14076 3.11910 -0.01658 -0.00148 -3.12770 3.09700 -0.02921 0.01159 -3.13541 -3.11856 0.01763 0.00236 -3.12994 -3.10417 0.04671 2.64148 -1.56111 0.52836 -0.53464 1.54596 -2.64776 0.00047 3.13273 3.13615 -0.01477 -0.01126 -3.13953 3.11491 -0.01336 0.00624 3.13449 -3.12991 -0.00166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000017 0.007338 0.001173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.585459e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 30 29 29 29 14 8 9 12 7 13 14 16 10 31 32 11 33 34 11 35 36 37 38 13 39 40 41 42 15 17 19 17 18 43 20 21 22 23 24 44 25 45 27 46 28 47 26 29 26 48 49 30 50 30 51 52 1.4175 1.4265 1.4144 1.273 1.4918 1.4987 1.4831 1.3654 1.4831 1.4365 1.3529 1.5592 1.1077 1.1031 1.5772 1.1056 1.1036 1.5616 1.1056 1.1041 1.1045 1.1036 1.5492 1.1055 1.1149 1.0998 1.1013 1.4777 1.3954 1.485 1.4342 1.4893 1.0931 1.4198 1.4209 1.4266 1.4251 1.4083 1.0931 1.4113 1.0946 1.4084 1.0961 1.4111 1.0917 1.4161 1.5027 1.4091 1.0946 1.0939 1.4154 1.0956 1.4132 1.0955 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 8 9 7 7 13 6 5 5 5 10 10 31 5 5 5 11 11 33 8 8 8 11 11 35 9 9 9 10 10 37 5 5 5 13 13 39 6 6 6 12 12 41 4 4 6 14 14 17 7 7 17 15 15 16 16 16 20 15 15 22 18 18 24 18 18 25 19 19 27 19 19 28 20 20 26 21 21 26 24 24 25 22 22 30 23 23 30 1 1 1 2 2 3 27 27 28 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 9 12 12 13 14 14 16 10 31 32 31 32 32 11 33 34 33 34 34 11 35 36 35 36 36 10 37 38 37 38 38 13 39 40 39 40 40 12 41 42 41 42 42 6 15 15 17 19 19 17 18 18 16 43 43 20 21 21 22 23 23 24 44 44 25 45 45 27 46 46 28 47 47 26 29 29 26 48 48 25 49 49 30 50 50 30 51 51 2 3 24 3 24 24 28 52 52 103.7726 114.3676 113.1255 114.9463 127.0246 117.9151 117.3237 105.6612 108.3712 110.8483 109.8516 114.0905 107.8953 107.0796 108.8114 110.2908 110.086 112.4744 108.0522 103.3743 109.9477 112.489 110.5974 112.6526 107.7679 104.799 110.3776 111.6287 111.2099 111.4565 107.4212 109.1269 108.9806 113.2848 108.7542 108.7687 107.8327 111.6939 107.8245 107.5614 110.1834 109.4887 110.0382 118.7921 127.0112 114.1883 117.8555 120.6757 121.4682 121.1575 115.7559 123.0852 122.2093 118.8681 118.9223 119.7204 121.8262 118.4521 119.9168 121.8658 118.2092 120.3376 118.7956 120.8657 120.8426 120.5373 118.614 121.0747 119.9129 118.9664 120.5113 119.1716 120.3138 121.0407 119.5257 119.404 120.5305 119.7415 119.7272 118.7944 120.3702 120.8333 120.1293 119.7621 120.1028 120.6538 119.3726 119.9729 105.4966 106.6891 112.6826 105.6788 112.6375 113.0526 119.4074 120.2256 120.3625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 13 14 7 7 7 14 14 14 7 7 13 13 6 6 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 5 5 5 39 39 39 40 40 40 4 4 6 6 14 14 19 19 14 14 17 17 7 7 18 18 7 7 17 17 16 16 21 21 16 16 20 20 15 15 23 23 15 15 22 22 18 18 44 44 18 18 45 45 19 19 46 46 19 19 47 47 20 20 29 29 20 20 20 26 26 26 21 21 48 48 22 22 50 50 23 23 51 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 7 7 13 13 13 13 13 13 14 14 14 14 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 29 29 29 29 29 29 26 26 26 26 30 30 30 30 30 30 30 10 31 32 10 31 32 11 33 34 11 33 34 13 39 40 13 39 40 16 16 12 41 42 12 41 42 4 15 4 15 17 18 11 35 36 11 35 36 11 35 36 10 37 38 10 37 38 10 37 38 9 37 38 9 37 38 9 37 38 6 41 42 6 41 42 6 41 42 17 19 17 19 16 43 16 43 22 23 22 23 15 43 15 43 20 21 20 21 24 44 24 44 25 45 25 45 27 46 27 46 28 47 28 47 26 29 26 29 26 48 26 48 30 50 30 50 30 51 30 51 25 49 25 49 1 2 3 1 2 3 24 49 24 49 28 52 28 52 27 52 27 -40.1879 77.5044 -164.2704 83.5188 -158.7888 -40.5637 30.9975 -87.9635 153.6787 -93.516 147.523 29.1651 155.9969 37.3672 -82.6713 -85.4731 155.8973 35.8588 -178.4718 -2.4637 91.2235 -29.9724 -148.6105 -85.1703 153.6339 34.9957 -175.3839 5.5965 0.5198 -178.4998 -1.047 179.3747 33.3407 -84.7569 155.1364 -83.3531 158.5492 38.4425 155.3621 37.2645 -82.8422 -10.1818 -130.0042 110.599 107.9519 -11.8706 -131.2673 -131.4945 108.683 -10.7137 -13.6002 105.6647 -134.4949 104.0437 -136.6914 -16.8509 -135.2859 -16.0211 103.8194 171.4405 -68.7426 52.4116 -69.7885 50.0284 171.1825 47.4021 167.219 -71.6268 175.846 -3.8698 -5.23 175.0542 2.4638 -177.3392 -177.8228 2.3742 -152.7821 28.2748 27.5125 -151.4306 0.907 -179.29 -179.5462 0.2567 13.4386 -166.1337 -166.1307 14.297 -179.9914 0.3957 -0.4047 179.9824 -179.859 1.0551 0.5635 -178.5224 -177.9008 4.5933 1.0806 -176.4253 177.596 -3.0513 -1.3645 177.9882 0.0611 178.0675 179.6659 -2.3277 -0.3781 179.9567 178.7251 -0.9401 -0.0848 -179.2038 177.4443 -1.6747 0.6646 -179.6457 -178.6807 1.009 0.1339 -179.3437 -177.8749 2.6475 151.3829 -89.4048 30.31 -30.5778 88.6346 -151.6506 0.0235 179.4986 179.6887 -0.8362 -0.6453 -179.8811 178.4706 -0.7652 0.3576 179.5923 -179.3302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 391.2608095999997 AuxInfo=1/0/N:30,27,28,10,11,25,22,23,21,26,8,9,12,13,20,17,19,18,24,15,16,14,29,1,2,3,7,5,6,4/E:(2,3)(4,5)(7,8)(11,12)(24,25,26)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.2,30.1/rA:52FFFO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s8;s9s10;s5;s6s12;s4s6;s14;s7;s15s16;s16;s15;s18;s18;s19;s19;s20;s21;s24s25;s22;s23;s1s2s3s24;s27s28;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s20;s21;s22;s23;s25;s26;s27;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1628183 0.0803342 0.0581804 -14.05539 -13.98337 -10.14961 -10.01618 -9.96263 -9.94941 -9.94498 -9.94181 -9.93927 -9.93826 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-0.00703 -0.00009 -0.00022 -0.00073 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -2.7082 -1.2328 -4.3466 5.2675 -186.1324 -162.1808 -175.4262 9.2268 -9.0176 2.8742 -11.5526 12.3990 -0.8464 9.2268 -9.0176 2.8742 -220.8066 -8.8082 -60.9564 -44.0434 -1.9883 -108.3277 -14.9636 -3.6959 -75.9038 56.9619 -11101.8120 -9964.8908 -1302.2696 2049.6191 -900.2415 1588.8490 401.0603 -782.1063 496.4815 -3473.9848 -2183.9156 -1975.9169 327.8626 -453.1159 541.8489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.2608095999997 AuxInfo=1/0/N:30,27,28,10,11,25,22,23,21,26,8,9,12,13,20,17,19,18,24,15,16,14,29,1,2,3,7,5,6,4/E:(2,3)(4,5)(7,8)(11,12)(24,25,26)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.2,30.1/rA:52FFFO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s8;s9s10;s5;s6s12;s4s6;s14;s7;s15s16;s16;s15;s18;s18;s19;s19;s20;s21;s24s25;s22;s23;s1s2s3s24;s27s28;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s20;s21;s22;s23;s25;s26;s27;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1397756 0.0885083 0.0567846 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= 321 321 321 321 321 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 129982 LenC2= 19258 LenP2D= 57574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 7.23D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 321 321 321 321 321 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1426.32757634664 -1425.76342752100 0.564148825645 -1426.46256749224 -0.699139971239 -1426.81544291953 -0.352875427288 -1426.82198011420 -0.006537194675 -1426.85153486486 -0.029554750657 -1426.85372917801 -0.002194313150 -1426.85379218568 -0.000063007672 -1426.85383339697 -0.000041211285 -1426.85371976153 0.000113635439 -1426.85373398745 -0.000014225926 -1426.85372410879 0.000009878659 -1426.85373693734 -0.000012828548 -1426.85373735547 -0.000000418126 -1426.85373737332 -0.000000017855 -1426.85373737381 -0.000000000489 -1426.85373737403 -0.000000000213 -1426.85373737402 0.000000000005 -1426.85373737 18 1.421458869007e+03 -8.848447396716e+03 3.244035435606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 939524096 MDV= 939281627 LenX= 939281627 LenY= 939162850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06547276e+00 -4.85007881e-01 -1.71009516e+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 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043436217 -0.047622476 -0.032168332 0.022030120 0.071206297 0.004048282 -0.041255789 -0.022363228 0.057959139 -0.058215886 0.048802748 0.010351749 0.008202302 -0.010339317 -0.018208348 -0.004302366 0.005108738 0.008562387 0.023787293 -0.001815731 0.002879958 0.003552477 0.009093072 0.014581224 -0.003023826 0.000389296 0.017081061 0.002261275 0.006011826 -0.009845258 -0.009377243 -0.001217293 -0.003961036 0.001034208 0.008856700 0.005515083 -0.007871943 -0.007737665 0.008044985 0.055508340 -0.035989270 -0.008994564 -0.019376305 0.013645438 0.002641132 -0.010347856 -0.012341781 -0.004582873 0.027145276 -0.005539597 -0.000963870 -0.006299219 0.008270432 0.003418500 0.010194770 0.003582543 0.002665982 0.002049174 0.004527497 0.006094116 -0.004950421 -0.002672638 -0.003775209 0.002460169 -0.005777711 0.000320705 -0.001236286 0.011151165 -0.003029344 0.006241100 -0.001077578 0.004111456 0.000701585 -0.005680293 -0.009184547 0.008930402 -0.007001465 -0.002358799 -0.001274648 -0.010421511 0.003432568 -0.005854737 0.006349643 -0.004778588 -0.023350607 -0.000334372 -0.027272653 -0.010261650 -0.003602814 -0.001452891 -0.000709606 0.000649051 -0.003994879 0.000296128 -0.002613284 0.002471301 -0.001914447 0.000437554 -0.002721126 0.005745540 0.003376043 0.000666284 0.000629483 -0.001609984 -0.001546617 0.000547274 0.002103142 -0.000308121 -0.001467118 0.000844092 0.000872461 -0.000001125 -0.001493426 -0.001197361 -0.003896852 0.000883012 0.002271710 -0.003333140 -0.002617705 -0.000435309 -0.005805944 -0.006041479 -0.005543165 0.004956556 -0.001638400 -0.010626108 -0.001317852 -0.001039311 -0.000598711 -0.000456882 0.000241001 0.000301300 -0.002404558 0.000701673 -0.002058152 0.003759951 -0.002182249 0.002711189 0.000264063 -0.000101387 -0.000391256 0.000607735 -0.001361661 -0.002422156 0.002526900 -0.000694959 0.001986188 -0.001173004 -0.004045160 0.001717835 -0.002826728 0.002382920 -0.001958646 -0.004562299 -0.001640138 -0.000328674 0.071206297 0.014674682 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1426.89048693534 -1426.89052976447 -0.000042829130 -1426.89052960730 0.000000157166 -1426.89052996064 -0.000000353338 -1426.89052999004 -0.000000029396 -1426.89053004014 -0.000000050098 -1426.89053004135 -0.000000001217 -1426.89053004151 -0.000000000162 -1426.89053004145 0.000000000061 -1426.89053004 9 1.420022653643e+03 -8.784823841017e+03 3.213091299543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 939524096 MDV= 939281627 LenX= 939281627 LenY= 939162850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.304684 -24.304629 -24.297800 -18.747532 -14.098477 -14.062065 -13.987466 -10.152886 -10.018165 -9.972381 -9.955055 -9.953707 -9.949818 -9.943895 -9.938773 -9.937797 -9.935796 -9.935632 -9.934967 -9.934640 -9.924688 -9.921038 -9.919166 -9.918750 -9.915163 -9.914784 -9.912122 -9.910859 -9.891156 -9.890230 -1.186901 -1.113430 -1.105622 -0.988188 -0.939377 -0.845323 -0.824857 -0.803421 -0.792914 -0.758707 -0.738673 -0.717580 -0.702579 -0.690444 -0.685950 -0.667172 -0.647588 -0.645254 -0.623979 -0.614575 -0.586810 -0.578228 -0.564463 -0.556706 -0.542374 -0.519969 -0.517512 -0.514413 -0.513362 -0.508477 -0.495407 -0.477504 -0.468020 -0.458997 -0.444087 -0.434646 -0.432903 -0.423658 -0.422439 -0.418757 -0.415997 -0.407925 -0.406179 -0.397704 -0.389051 -0.387481 -0.384339 -0.382455 -0.374277 -0.370104 -0.368727 -0.364424 -0.358718 -0.356588 -0.355186 -0.352186 -0.342976 -0.339396 -0.336854 -0.335063 -0.330726 -0.329577 -0.319315 -0.314013 -0.310989 -0.306243 -0.297468 -0.295223 -0.290687 -0.275170 -0.271869 -0.266333 -0.258954 -0.237412 -0.234447 -0.213271 -0.206841 -0.164905 -0.116181 -0.090865 -0.074954 -0.049456 -0.047210 -0.023364 0.031859 0.033309 0.043078 0.061424 0.063905 0.069232 0.081828 0.089155 0.093097 0.096429 0.097918 0.100710 0.105027 0.107537 0.111241 0.114664 0.118362 0.123070 0.126554 0.129108 0.132803 0.135879 0.138137 0.145209 0.147090 0.155768 0.158558 0.167231 0.167880 0.170961 0.175612 0.183114 0.184948 0.190112 0.194242 0.199531 0.207745 0.209552 0.212507 0.216609 0.222139 0.226192 0.231897 0.235019 0.236707 0.243093 0.244110 0.249707 0.251471 0.256593 0.260983 0.264408 0.273235 0.276472 0.277604 0.284421 0.285978 0.290660 0.293529 0.295902 0.302720 0.303360 0.309443 0.316657 0.319960 0.324144 0.330925 0.331630 0.336788 0.340917 0.343920 0.348023 0.350671 0.355019 0.356863 0.363464 0.367899 0.369325 0.372527 0.375716 0.378488 0.380600 0.384630 0.389579 0.391644 0.394214 0.399291 0.404374 0.407626 0.412934 0.418676 0.423548 0.427254 0.429092 0.434092 0.434885 0.439422 0.449128 0.457705 0.460247 0.467108 0.470646 0.478639 0.489242 0.498099 0.502357 0.509901 0.521148 0.528164 0.531162 0.541938 0.549269 0.556465 0.571103 0.590380 0.594530 0.605285 0.614820 0.618444 0.632912 0.637461 0.647214 0.655548 0.662615 0.671132 0.675547 0.692884 0.707562 0.711634 0.732458 0.745210 0.759376 0.762525 0.775812 0.791287 0.797640 0.821317 0.847279 0.857334 0.867132 0.873695 0.880125 0.899064 0.900483 0.907460 0.921168 0.924633 0.935218 0.937937 0.941392 0.950134 0.959280 0.960969 0.974830 0.982211 0.995262 0.997062 1.011055 1.016742 1.021699 1.035732 1.039804 1.042504 1.060223 1.071870 1.087679 1.092517 1.096958 1.106320 1.114351 1.125254 1.130481 1.132049 1.143195 1.154400 1.161647 1.176817 1.183653 1.194526 1.203946 1.210220 1.231195 1.244732 1.260308 1.274817 1.283816 1.323546 1.339591 1.352784 1.385834 1.461259 1.466959 1.477538 1.512848 1.533602 1.554547 1.745765 1.804221 1.844595 2.172824 22.224549 22.356236 22.415177 22.461543 22.478999 22.521329 22.538456 22.540896 22.545487 22.583175 22.597100 22.608479 22.616534 22.617562 22.652826 22.654764 22.671391 22.680314 22.692857 22.712111 22.743448 22.767125 22.773105 31.437554 31.535637 31.550434 41.572024 52.911161 52.929984 53.058529 37.166675 37.166801 37.167174 29.117257 22.045519 22.045424 22.049488 15.964810 15.955074 15.952626 15.953116 15.953054 15.953775 15.951872 15.954488 15.954169 15.956372 15.955237 15.952922 15.954279 15.958023 15.954334 15.955718 15.955888 15.955519 15.958146 15.954156 15.958197 15.958385 15.958451 3.297966 3.871567 3.882198 2.070874 2.494505 1.662536 1.640677 1.636891 1.666085 1.701671 1.753869 1.595278 1.605311 1.643190 1.609449 1.641368 1.459559 2.194020 1.698140 1.730692 1.615341 1.654213 1.856290 1.570386 1.549082 1.470093 1.391957 2.531002 2.656204 1.428197 1.463123 1.356561 1.369641 1.297359 1.233548 1.287065 1.446974 1.182255 1.437034 1.239245 1.424965 1.245420 1.367612 1.626677 2.900294 3.089599 1.528288 1.242103 1.325048 1.450793 1.500650 2.050613 2.460415 2.844862 2.208397 1.414249 3.060183 1.873733 1.621719 1.218669 1.689980 1.705678 1.489613 1.316705 1.385254 1.235136 1.287680 1.305543 1.372135 1.189271 1.956107 1.413349 1.276074 1.155292 1.274286 2.338134 1.777628 1.760807 1.719977 1.644052 1.629867 1.698253 1.412694 1.751928 3.003378 2.325015 3.927676 1.526217 1.790473 1.677183 1.845446 1.671284 1.195430 1.720521 1.331987 1.262456 1.664451 1.489048 1.938510 1.317153 1.339477 1.145624 1.438957 1.365594 1.433642 1.478979 1.402989 1.472159 1.412937 1.204737 1.610304 1.470360 1.564092 1.482638 1.329961 1.342291 1.606181 1.588053 1.549081 1.182530 1.209850 1.241315 1.544696 1.718287 1.495962 1.440208 1.356405 1.272867 1.380970 1.453061 1.375473 1.354710 1.621792 1.410098 1.242185 1.629693 1.428897 1.330673 1.506408 1.252343 1.910562 1.503032 1.660584 1.674638 1.547592 1.585239 1.762218 1.685417 1.666777 1.968217 1.868162 1.610841 1.742762 1.670630 1.945625 1.674156 1.639215 1.823810 1.798600 1.705407 1.530995 1.855992 1.814667 1.739437 1.921631 1.626827 1.831543 2.026221 1.860707 2.256378 2.172882 2.372010 2.007739 1.908536 2.080332 2.087285 1.956389 1.992404 1.982904 2.053879 2.398969 2.504163 1.954619 1.986850 1.811752 1.708398 1.985537 1.821111 2.015587 1.786400 2.386521 2.039431 2.284360 1.835104 2.189958 2.294622 2.647321 1.837839 2.554353 2.502278 3.140396 1.907297 3.360732 2.367717 2.238362 2.135667 2.388437 2.175196 2.180440 2.086036 2.209180 2.292877 2.545987 2.579639 2.501372 2.675411 2.544804 3.282374 2.927119 2.610244 2.463395 2.699543 2.751522 2.656061 2.922981 2.796294 2.845641 2.915315 2.824604 2.851813 2.858776 2.984230 2.825100 2.872067 2.975439 2.881255 3.158241 2.935966 3.043580 2.926516 3.064967 3.019108 2.943086 2.953442 2.946968 2.987046 2.945225 2.708265 3.166405 3.210707 2.912622 2.703990 3.091895 3.053388 2.739233 2.735604 3.050748 2.700445 2.803389 2.630969 2.858069 3.021769 2.884524 3.004878 2.769537 2.822300 2.967575 2.881230 2.795655 2.805074 2.748737 2.902993 3.138148 2.885207 3.442790 3.004402 2.981388 3.574024 4.126772 3.454191 5.162890 6.323659 6.353083 6.453650 57.409639 57.403148 57.399745 57.409199 57.410535 57.415313 57.408525 57.408613 57.406306 57.403149 57.410991 57.401253 57.393564 57.391260 57.388159 57.399800 57.396749 57.374723 57.399212 57.393975 57.394986 57.382084 57.379943 80.091850 80.068046 80.050987 105.842266 135.440955 135.438510 135.432577 1.420022653643D+03 PT30060.700S 2017-11-19T13:53:32.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13094 0.86128 1.02803 0.89229 1.22976 1.30547 1.41459 0.36937 0.41833 0.49053 1.13095 0.86129 1.02754 0.89915 1.34332 1.20530 1.39891 0.45075 0.34224 0.47902 1.13095 0.86129 1.02730 0.89939 1.39706 1.38185 1.16888 0.47593 0.47666 0.32120 1.13239 0.85926 0.96542 0.84690 1.19503 1.16596 1.06483 0.32809 0.29665 0.37764 1.15957 0.83071 0.84653 0.75723 0.92301 0.88659 1.15545 0.08870 0.06000 0.39413 1.15936 0.83082 0.83964 0.74210 0.94916 0.98108 1.09184 0.07559 0.16014 0.38382 1.15984 0.83008 0.89708 0.78359 1.06758 0.94905 0.87330 0.16733 0.02409 0.23503 1.17437 0.81417 0.73563 0.61769 0.90611 0.85615 0.85964 0.15189 0.16895 0.13439 1.17434 0.81413 0.73099 0.65561 0.77244 0.95951 0.89903 0.07667 0.22579 0.14315 1.17430 0.81426 0.72827 0.59647 0.84701 0.91710 0.90176 0.07725 0.22600 0.17784 1.17429 0.81425 0.72753 0.60019 0.88995 0.90014 0.87652 0.14424 0.19794 0.13127 1.17438 0.81417 0.73659 0.62263 0.92932 0.81117 0.87848 0.19766 0.03581 0.13190 1.17438 0.81408 0.74005 0.65140 0.96815 0.74179 0.90356 0.21745 0.03390 0.13238 1.17441 0.81378 0.78347 0.24820 0.82705 0.91732 0.79218 0.07131 0.09496 0.15791 1.17431 0.81376 0.75295 0.46299 0.94283 0.89395 0.78376 -0.13222 -0.07748 0.21748 1.17425 0.81390 0.75573 0.43075 0.92800 0.86397 0.82618 0.01743 -0.00751 0.23987 1.17435 0.81381 0.75059 0.57721 0.91760 0.93969 0.77404 0.02163 0.21750 0.22133 1.17431 0.81383 0.75687 0.41185 0.88382 0.83800 0.90146 -0.07530 0.07454 -0.18495 1.17431 0.81382 0.75302 0.44437 0.90012 0.91207 0.81416 -0.12189 -0.15270 0.11660 1.17434 0.81385 0.75106 0.58771 0.87417 0.83021 0.92367 0.10278 0.18302 0.24940 1.17437 0.81397 0.75450 0.55213 0.90064 0.82310 0.90201 0.17090 0.16601 0.14156 1.17436 0.81396 0.75267 0.54706 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-0.000006140 0.000005836 -0.000003436 0.000002746 -0.000001790 0.000001820 0.000001155 -0.000002248 0.000000908 0.000013078 0.000008725 -0.000000976 -0.000006473 0.000003987 -0.000003558 0.000004715 0.000002080 0.000009661 0.000003348 0.000003878 -0.000001505 -0.000000869 -0.000000253 -0.000001888 0.000007404 0.000002025 -0.000005156 0.000002745 -0.000001132 -0.000000220 -0.000000072 -0.000000408 -0.000003656 0.000000680 391.2608095999997 AuxInfo=1/0/N:30,27,28,10,11,25,22,23,21,26,8,9,12,13,20,17,19,18,24,15,16,14,29,1,2,3,7,5,6,4/E:(2,3)(4,5)(7,8)(11,12)(24,25,26)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.2,30.1/rA:52FFFO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s8;s9s10;s5;s6s12;s4s6;s14;s7;s15s16;s16;s15;s18;s18;s19;s19;s20;s21;s24s25;s22;s23;s1s2s3s24;s27s28;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s20;s21;s22;s23;s25;s26;s27;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000211586 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C23H22F3N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 391.2608095999997 0 1 AuxInfo=1/0/N:30,27,28,10,11,25,22,23,21,26,8,9,12,13,20,17,19,18,24,15,16,14,29,1,2,3,7,5,6,4/E:(2,3)(4,5)(7,8)(11,12)(24,25,26)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.2,30.1/rA:52FFFO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s8;s9s10;s5;s6s12;s4s6;s14;s7;s15s16;s16;s15;s18;s18;s19;s19;s20;s21;s24s25;s22;s23;s1s2s3s24;s27s28;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s20;s21;s22;s23;s25;s26;s27;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25629.inp" -scrdir="/scratch/" chk=000211586-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 000211586 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 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000071 0.135972 0.023938 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.980233e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2724.8194005376 344 808 344 108 108 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C23H22F3N3O 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 0 391.2608095999997 AuxInfo=1/0/N:30,27,28,10,11,25,22,23,21,26,8,9,12,13,20,17,19,18,24,15,16,14,29,1,2,3,7,5,6,4/E:(2,3)(4,5)(7,8)(11,12)(24,25,26)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.2,30.1/rA:52FFFO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s8;s9s10;s5;s6s12;s4s6;s14;s7;s15s16;s16;s15;s18;s18;s19;s19;s20;s21;s24s25;s22;s23;s1s2s3s24;s27s28;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s20;s21;s22;s23;s25;s26;s27;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1397756 0.0885083 0.0567846 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= 25200 NPrTT= 129982 LenC2= 19258 LenP2D= 57574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 7.23D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 321 321 321 321 321 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1426.35693361081 -1426.39547728361 -0.038543672794 -1426.41831485921 -0.022837575602 -1424.78619440906 1.632120450148 -1426.85043509320 -2.064240684142 -1426.85190906110 -0.001473967892 -1426.88788493018 -0.035975869087 -1426.89015180773 -0.002266877551 -1426.89062117475 -0.000469367018 -1426.89067825853 -0.000057083780 -1426.89044175540 0.000236503131 -1426.89045411579 -0.000012360390 -1426.89044378299 0.000010332798 -1426.89045728094 -0.000013497948 -1426.89045828759 -0.000001006648 -1426.89045832565 -0.000000038061 -1426.89045832711 -0.000000001456 -1426.89045832712 -0.000000000018 -1426.89045832723 -0.000000000109 -1426.89045833 19 1.420022986674e+03 -8.784824631192e+03 3.213091785654e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378358 IEndB= 378358 NGot= 939524096 MDV= 939281059 LenX= 939281059 LenY= 939162282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523228 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= 620000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 1.04D+03 1.72D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 4.36D+02 5.64D+00. 156 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 9.27D-01 5.98D-02. 156 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 6.74D-04 2.35D-03. 114 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 1.79D-07 3.24D-05. 16 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 1.57D-11 4.81D-07. 3 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 4.39D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 757 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.709 -23.361 345.380 -12.473 -21.491 159.571 770.132 -32.047 634.187 -33.155 -77.218 281.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9499.700S 2017-11-19T14:33:28.000+01:00 -24.30468 -24.30463 -24.29779 -18.74753 -14.09847 -14.06208 -13.98743 -10.15288 -10.01816 -9.97240 -9.95505 -9.95369 -9.94981 -9.94390 -9.93876 -9.93779 -9.93580 -9.93562 -9.93496 -9.93464 -9.92468 -9.92104 -9.91917 -9.91875 -9.91516 -9.91478 -9.91212 -9.91085 -9.89116 -9.89023 -1.18690 -1.11343 -1.10562 -0.98819 -0.93938 -0.84530 -0.82485 -0.80342 -0.79292 -0.75871 -0.73867 -0.71758 -0.70258 -0.69044 -0.68595 -0.66717 -0.64758 -0.64525 -0.62398 -0.61458 -0.58681 -0.57822 -0.56446 -0.55671 -0.54237 -0.51996 -0.51751 -0.51441 -0.51336 -0.50847 -0.49541 -0.47751 -0.46801 -0.45900 -0.44408 -0.43465 -0.43290 -0.42366 -0.42244 -0.41875 -0.41600 -0.40793 -0.40618 -0.39770 -0.38905 -0.38748 -0.38434 -0.38245 -0.37427 -0.37010 -0.36872 -0.36442 -0.35872 -0.35659 -0.35518 -0.35219 -0.34297 -0.33939 -0.33685 -0.33506 -0.33072 -0.32957 -0.31932 -0.31401 -0.31099 -0.30624 -0.29747 -0.29522 -0.29068 -0.27517 -0.27187 -0.26633 -0.25895 -0.23741 -0.23445 -0.21327 -0.20684 -0.16489 -0.11618 -0.09086 -0.07495 -0.04946 -0.04721 -0.02336 0.03187 0.03331 0.04309 0.06142 0.06391 0.06923 0.08185 0.08915 0.09309 0.09643 0.09792 0.10072 0.10502 0.10754 0.11125 0.11467 0.11834 0.12307 0.12657 0.12911 0.13280 0.13587 0.13813 0.14521 0.14708 0.15579 0.15856 0.16723 0.16788 0.17094 0.17562 0.18313 0.18496 0.19013 0.19423 0.19953 0.20775 0.20957 0.21251 0.21661 0.22216 0.22619 0.23188 0.23499 0.23666 0.24312 0.24411 0.24971 0.25146 0.25662 0.26099 0.26438 0.27322 0.27646 0.27761 0.28443 0.28600 0.29064 0.29354 0.29590 0.30273 0.30336 0.30945 0.31667 0.31997 0.32414 0.33090 0.33164 0.33679 0.34090 0.34389 0.34801 0.35067 0.35501 0.35686 0.36347 0.36792 0.36938 0.37254 0.37572 0.37848 0.38059 0.38465 0.38956 0.39165 0.39423 0.39928 0.40438 0.40762 0.41295 0.41870 0.42353 0.42726 0.42907 0.43409 0.43490 0.43943 0.44913 0.45770 0.46023 0.46707 0.47064 0.47864 0.48922 0.49809 0.50239 0.50990 0.52113 0.52819 0.53117 0.54194 0.54930 0.55646 0.57107 0.59038 0.59454 0.60528 0.61479 0.61844 0.63289 0.63747 0.64722 0.65558 0.66265 0.67114 0.67554 0.69285 0.70751 0.71163 0.73246 0.74522 0.75938 0.76253 0.77581 0.79128 0.79764 0.82133 0.84727 0.85735 0.86714 0.87368 0.88013 0.89905 0.90049 0.90748 0.92118 0.92464 0.93520 0.93795 0.94140 0.95013 0.95928 0.96096 0.97483 0.98223 0.99527 0.99706 1.01105 1.01669 1.02173 1.03571 1.03988 1.04250 1.06022 1.07187 1.08768 1.09251 1.09695 1.10628 1.11430 1.12525 1.13049 1.13204 1.14318 1.15440 1.16163 1.17677 1.18358 1.19456 1.20398 1.21024 1.23119 1.24475 1.26030 1.27485 1.28386 1.32356 1.33959 1.35281 1.38583 1.46128 1.46695 1.47754 1.51286 1.53358 1.55461 1.74578 1.80424 1.84461 2.17288 22.22456 22.35624 22.41519 22.46154 22.47900 22.52133 22.53847 22.54091 22.54549 22.58318 22.59710 22.60848 22.61654 22.61757 22.65283 22.65477 22.67139 22.68032 22.69287 22.71211 22.74345 22.76713 22.77311 31.43755 31.53566 31.55043 41.57202 52.91117 52.92999 53.05853 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 F F F O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.166674 -0.164905 -0.163109 -0.282057 -0.070880 -0.207666 -0.030726 -0.439361 -0.431935 -0.447104 -0.439444 -0.332186 -0.373992 0.129744 0.183044 0.020657 -0.359281 0.378171 0.333227 -0.472343 -0.379446 -0.393764 -0.359749 0.286065 -0.230371 -0.347576 -0.243596 -0.239210 0.245715 -0.234750 0.216312 0.230574 0.235515 0.233269 0.222031 0.217826 0.220405 0.229106 0.220279 0.221125 0.251000 0.249402 0.235202 0.302516 0.229515 0.231521 0.289113 0.238893 0.267080 0.228935 0.230930 0.232953 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F F F O N N N C C C C C C C C C C C C C C C C C C C C C C C -0.166674 -0.164905 -0.163109 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.2200 4.5331 9.0059 17.6506 26.9510 41.1705 47.5897 63.4489 73.4761 84.8395 89.2704 114.7139 119.1850 128.5550 158.3765 173.3214 207.4306 228.2576 240.1354 258.3019 290.0377 298.8813 322.5605 328.4865 344.4262 363.3004 364.9328 388.9920 402.0028 410.1431 427.6374 435.2928 467.0421 480.6136 520.2374 539.8717 573.7600 590.5787 598.3151 603.5952 609.9721 615.3463 628.5014 649.2373 668.5822 670.0540 694.2310 698.1453 712.5816 747.5236 766.4867 778.9905 787.4801 805.1395 810.7797 821.8509 842.6054 848.3128 859.9545 879.1300 900.4664 907.2746 914.9826 924.0345 928.9594 936.0015 944.4154 975.9928 986.6465 987.7140 988.3635 990.8370 996.7362 999.4121 1017.2119 1020.2505 1025.8530 1035.9215 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