Gaussian 09 GINC-KIMIK2019 CBGUSER 000062188 EM64L-G09RevD.01 3-Jun-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 308.20359999999977 1 1 AuxInfo=1/0/N:24,23,22,21,20,19,18,15,14,13,12,11,7,9,10,8,16,17,6,5,1,3,2,4/E:(14,15)(17,18)(21,23)(22,24)/CRV:16.3,17.3,18.3,19.2,20.4,22.1,24.1/rA:57OOO1O1N4N2CC3CCCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s6;s5;s5;s6s7;s8;s12;s13;s14;s1s3s9;s2s4s10;s15;s18;s19;s20;s21;s22;s23;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s1;s2;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26988.inp" -scrdir="/scratch/" chk=000062188.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 000062188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 51 17 52 16 17 7 8 9 10 8 11 11 25 26 12 16 27 28 17 29 30 31 32 13 33 34 14 35 36 15 37 38 18 39 40 19 41 42 20 43 44 21 45 46 22 47 48 23 49 50 24 53 54 55 56 57 1.3574 0.981 1.3574 0.981 1.2219 1.2218 1.5223 1.4966 1.5131 1.5175 1.2976 1.4712 1.5126 1.0928 1.0909 1.4967 1.4992 1.0956 1.0936 1.4994 1.0958 1.0948 1.0958 1.0944 1.5247 1.0955 1.0928 1.5305 1.0977 1.0975 1.5301 1.097 1.0972 1.5304 1.0967 1.0967 1.5299 1.0968 1.0968 1.5297 1.0969 1.0967 1.5305 1.0969 1.0968 1.5303 1.0968 1.0965 1.5303 1.0972 1.0971 1.5208 1.0965 1.0966 1.0946 1.0945 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 7 7 7 8 8 9 8 5 5 5 11 11 25 5 5 6 5 5 5 16 16 27 5 5 5 17 17 29 6 6 6 7 7 31 8 8 8 13 13 33 12 12 12 14 14 35 13 13 13 15 15 37 14 14 14 18 18 39 1 1 3 2 2 4 15 15 15 19 19 41 18 18 18 20 20 43 19 19 19 21 21 45 20 20 20 22 22 47 21 21 21 23 23 49 22 22 22 24 24 53 23 23 23 55 55 56 1 2 5 5 5 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 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 51 52 8 9 10 9 10 10 11 11 25 26 25 26 26 6 12 12 16 27 28 27 28 28 17 29 30 29 30 30 7 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 18 39 40 39 40 40 3 9 9 4 10 10 19 41 42 41 42 42 20 43 44 43 44 44 21 45 46 45 46 46 22 47 48 47 48 48 23 49 50 49 50 50 24 53 54 53 54 54 55 56 57 56 57 57 111.8726 111.8784 100.4611 111.0579 111.6002 112.4912 110.2717 110.6053 106.5103 102.6276 110.4224 112.2562 111.6402 111.1442 108.6968 115.813 122.5293 121.6307 111.0531 107.6549 109.6027 109.8948 108.5346 110.0987 111.0416 106.8648 108.9728 110.0156 109.9762 109.9144 106.2714 109.4108 110.4904 111.7029 110.8902 108.0798 109.5743 108.4619 110.973 110.1642 109.4397 108.2092 113.3821 109.3938 109.8227 109.2149 108.6221 106.1477 113.3284 109.0735 108.9367 109.3061 109.1961 106.7918 111.2167 109.4163 109.57 109.7535 109.6053 107.1908 123.8265 110.0475 126.126 123.8334 110.04 126.1266 111.3189 109.6562 109.4889 109.477 109.6492 107.1574 111.3283 109.4762 109.6457 109.5158 109.6297 107.1511 111.3272 109.4905 109.6271 109.5058 109.6428 107.1535 111.2188 109.6509 109.7192 109.3882 109.5856 107.1897 113.3349 109.1863 109.3358 109.0702 108.9475 106.7553 113.5344 109.3162 109.3102 108.8712 108.7578 106.833 110.8629 110.8832 110.347 108.2951 108.1735 108.1824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D159 51 51 52 52 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 8 8 8 5 5 5 25 25 25 26 26 26 5 5 5 6 6 6 5 5 27 27 28 28 5 5 29 29 30 30 8 8 8 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 18 18 18 43 43 43 44 44 44 19 19 19 45 45 45 46 46 46 20 20 20 47 47 47 48 48 48 21 21 21 49 49 49 50 50 50 22 22 22 53 53 53 54 54 54 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 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 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 16 16 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 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 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 3 9 4 10 11 25 26 11 25 26 11 25 26 6 12 6 12 6 12 16 27 28 16 27 28 16 27 28 17 29 30 17 29 30 17 29 30 5 12 7 31 32 6 31 32 6 31 32 6 31 32 13 33 34 13 33 34 1 3 1 3 1 3 2 4 2 4 2 4 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 20 43 44 20 43 44 20 43 44 21 45 46 21 45 46 21 45 46 22 47 48 22 47 48 22 47 48 23 49 50 23 49 50 23 49 50 24 53 54 24 53 54 24 53 54 55 56 57 55 56 57 55 56 57 0.1091 -179.9038 0.0505 -179.9749 -25.3665 93.7561 -144.7793 -144.5714 -25.4488 96.0158 91.5083 -149.369 -27.9044 15.3692 -162.7696 133.5275 -44.6112 -102.4876 79.3736 72.1037 -167.5537 -47.8074 -39.6113 80.7313 -159.5224 -163.4111 -43.0685 76.6777 69.6262 -170.3849 -51.6607 -179.6164 -59.6275 59.0967 -54.549 65.44 -175.8359 2.5434 -179.2996 -19.9359 100.8138 -140.3083 28.6158 -90.6452 148.7292 -89.6514 151.0875 30.462 148.8012 29.5402 -91.0853 -122.8723 116.835 -1.9022 59.0956 -61.1971 -179.9342 151.8418 -28.1715 32.8357 -147.1776 -87.6134 92.3733 151.8488 -28.1773 33.7522 -146.2739 -87.455 92.5189 -179.0611 58.7756 -57.3482 -59.8112 178.0255 61.9016 59.0454 -63.1179 -179.2418 178.9483 -59.0411 57.1774 -58.7889 63.2217 179.4402 56.5667 178.5774 -65.2042 -178.7135 59.8707 -57.3805 59.4058 -62.01 -179.2613 -57.0877 -178.5035 64.2452 -178.6305 -57.334 59.9693 -57.4118 63.8847 -178.8121 60.0572 -178.6463 -61.343 -178.647 -57.4167 59.8653 59.9519 -178.8178 -61.5357 -57.3403 63.89 -178.828 178.6579 57.4312 -59.8513 57.4508 -63.7759 178.9416 -59.8452 178.9282 61.6457 -178.6274 -57.5116 59.9628 -57.4097 63.7061 -178.8195 59.8909 -178.9933 -61.5189 179.0204 -59.1854 57.2755 57.7507 179.5449 -63.9942 -59.4918 62.3024 178.7633 178.9259 -59.3056 57.3077 57.0669 178.8353 -64.5513 -59.1122 62.6562 179.2695 60.145 -60.1839 179.9685 -61.871 177.8001 57.9524 -177.929 61.742 -58.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 334 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 110349 LenC2= 15474 LenP2D= 47000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.04D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00134 0.00154 0.00180 0.00298 0.00355 0.00363 0.00365 0.00368 0.00370 0.00390 0.00478 0.00486 0.00513 0.00892 0.00968 0.01302 0.01779 0.02173 0.02188 0.03199 0.03456 0.03464 0.03471 0.03480 0.03491 0.03545 0.03561 0.03620 0.03637 0.03803 0.04018 0.04214 0.04355 0.04397 0.04536 0.04636 0.04778 0.04812 0.04815 0.04816 0.04821 0.04837 0.04862 0.04874 0.04918 0.05265 0.05375 0.05499 0.05547 0.05572 0.05599 0.05948 0.06251 0.06727 0.07516 0.08160 0.08281 0.08380 0.08408 0.08432 0.08440 0.08448 0.08463 0.08484 0.08537 0.09224 0.09417 0.09568 0.10392 0.11218 0.11465 0.12115 0.12175 0.12237 0.12268 0.12273 0.12278 0.12300 0.12303 0.12434 0.12623 0.13122 0.13813 0.14892 0.15876 0.16009 0.16015 0.16051 0.16172 0.17956 0.19104 0.20682 0.21756 0.21880 0.21900 0.21912 0.21918 0.21926 0.22027 0.22475 0.23232 0.24404 0.24544 0.24798 0.25085 0.25386 0.26798 0.28097 0.28548 0.29331 0.29375 0.29403 0.29410 0.29418 0.29426 0.29466 0.29800 0.30121 0.30401 0.31193 0.31943 0.32185 0.33579 0.33793 0.33861 0.33963 0.33968 0.33997 0.34006 0.34014 0.34029 0.34033 0.34036 0.34038 0.34044 0.34052 0.34055 0.34064 0.34069 0.34082 0.34100 0.34180 0.34214 0.34241 0.34255 0.34278 0.34295 0.34299 0.34337 0.34367 0.34468 0.34531 0.34770 0.34847 0.36582 0.40238 0.41997 0.50842 0.51262 0.52997 0.53381 0.65664 0.93229 0.94512 RFO step: Lambda=-2.66406742D-08. 1 2 3 0.00169027 0.00000256 0.00000000 0.00000127 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 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 D159 2.60279 1.88315 2.59950 1.88370 2.35882 2.35882 2.91045 3.17409 2.87274 2.88065 2.40197 2.79430 2.94800 2.07421 2.07565 2.82456 2.88658 2.08554 2.08582 2.89921 2.08450 2.08572 2.08796 2.08198 2.93386 2.09658 2.09697 2.91880 2.09119 2.08859 2.92145 2.09821 2.09767 2.92065 2.09688 2.09676 2.92024 2.09786 2.09772 2.92005 2.09800 2.09764 2.92040 2.09799 2.09808 2.92002 2.09828 2.09801 2.92129 2.09825 2.09815 2.91727 2.09630 2.09615 2.09085 2.09085 2.08867 1.95619 1.95976 1.75356 1.99282 1.95116 1.99258 1.83323 1.92875 1.98891 1.82757 1.87745 1.91724 1.92896 1.99551 1.91218 1.91767 2.06009 2.30482 1.96447 1.90172 1.89311 1.90409 1.91682 1.88181 1.98513 1.90569 1.89174 1.90262 1.90187 1.87363 1.86296 1.89775 1.90440 1.97855 1.94396 1.87505 1.96403 1.90088 1.93072 1.89921 1.91032 1.85521 1.94731 1.90797 1.90295 1.92238 1.92101 1.86005 1.95989 1.91946 1.91265 1.90445 1.90467 1.85996 1.97414 1.90905 1.90892 1.90798 1.90400 1.85604 2.18805 1.89211 2.20303 2.18929 1.88975 2.20413 1.97163 1.91214 1.90746 1.90680 1.90617 1.85605 1.97813 1.90772 1.90817 1.90395 1.90752 1.85425 1.97498 1.90707 1.91054 1.90614 1.90667 1.85456 1.97903 1.90703 1.90769 1.90506 1.90701 1.85386 1.97646 1.91026 1.90854 1.90539 1.90518 1.85400 1.97216 1.90511 1.90538 1.91123 1.91192 1.85430 1.93789 1.93844 1.94569 1.87819 1.88045 1.88032 -0.02165 3.11787 0.00049 3.13585 -0.33869 1.71384 -2.48914 -2.47916 -0.42663 1.65358 1.59827 -2.63239 -0.55218 0.26556 -2.90878 2.40620 -0.76815 -1.76148 1.34736 1.11206 -3.05666 -1.01250 -0.89201 1.22245 -3.01658 -2.95374 -0.83928 1.20488 1.17164 -2.98231 -0.94649 3.05773 -1.09623 0.93959 -1.06861 1.06062 3.09645 -0.06210 3.11843 -0.16917 1.97119 -2.27183 0.33363 -1.75528 2.41076 -1.68336 2.51092 0.39377 2.43270 0.34379 -1.77336 -2.94647 1.22928 -0.80363 0.15363 -1.95380 2.29647 3.09439 -0.04929 0.98129 -2.16240 -1.07774 2.06175 3.14032 -0.00757 1.00940 -2.13850 -1.03038 2.10491 -3.09455 1.05802 -0.96910 -0.98616 -3.11677 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-0.00005 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00017 0.00018 0.00030 0.00048 -0.00076 -0.00090 -0.00085 -0.00068 -0.00083 -0.00078 -0.00065 -0.00079 -0.00074 0.00040 0.00024 0.00024 0.00009 0.00036 0.00021 0.00009 0.00002 0.00004 0.00028 0.00021 0.00023 0.00008 0.00000 0.00003 -0.00042 -0.00051 -0.00053 -0.00048 -0.00056 -0.00059 -0.00034 -0.00043 -0.00045 0.00016 0.00035 -0.00069 -0.00078 -0.00079 0.00089 0.00110 0.00101 0.00111 0.00131 0.00122 0.00093 0.00114 0.00104 0.00175 0.00178 0.00180 0.00155 0.00159 0.00160 0.00024 0.00024 0.00028 0.00029 0.00028 0.00028 0.00131 0.00150 0.00142 0.00160 0.00144 0.00162 0.00123 0.00122 0.00125 0.00111 0.00110 0.00113 0.00123 0.00122 0.00125 0.00012 0.00016 0.00018 0.00017 0.00022 0.00023 0.00005 0.00010 0.00011 0.00051 0.00048 0.00056 0.00047 0.00044 0.00052 0.00040 0.00037 0.00045 -0.00029 -0.00033 -0.00031 -0.00026 -0.00030 -0.00028 -0.00028 -0.00032 -0.00030 -0.00038 -0.00031 -0.00035 -0.00036 -0.00029 -0.00033 -0.00034 -0.00027 -0.00031 -0.00016 -0.00017 -0.00018 -0.00017 -0.00019 -0.00020 -0.00017 -0.00019 -0.00020 -0.00109 -0.00106 -0.00105 -0.00105 -0.00102 -0.00101 -0.00106 -0.00104 -0.00103 -0.00052 -0.00052 -0.00050 -0.00053 -0.00052 -0.00051 -0.00054 -0.00053 -0.00052 -0.00067 -0.00069 -0.00067 -0.00066 -0.00067 -0.00066 -0.00067 -0.00069 -0.00067 -0.00026 -0.00027 -0.00027 -0.00025 -0.00026 -0.00025 -0.00025 -0.00026 -0.00026 2.60277 1.88315 2.59951 1.88369 2.35884 2.35881 2.91068 3.17392 2.87274 2.88062 2.40198 2.79445 2.94781 2.07422 2.07564 2.82465 2.88656 2.08554 2.08581 2.89921 2.08452 2.08570 2.08797 2.08196 2.93382 2.09657 2.09694 2.91879 2.09123 2.08859 2.92146 2.09818 2.09766 2.92060 2.09688 2.09678 2.92026 2.09786 2.09771 2.92003 2.09801 2.09764 2.92040 2.09797 2.09809 2.92003 2.09827 2.09801 2.92129 2.09824 2.09814 2.91729 2.09629 2.09615 2.09084 2.09085 2.08866 1.95615 1.95977 1.75344 1.99274 1.95120 1.99262 1.83337 1.92875 1.98882 1.82748 1.87732 1.91727 1.92893 1.99562 1.91227 1.91772 2.05995 2.30491 1.96447 1.90172 1.89312 1.90403 1.91685 1.88182 1.98517 1.90561 1.89180 1.90258 1.90190 1.87362 1.86288 1.89761 1.90451 1.97858 1.94403 1.87506 1.96402 1.90076 1.93069 1.89924 1.91038 1.85527 1.94748 1.90796 1.90295 1.92230 1.92094 1.86003 1.95976 1.91953 1.91262 1.90452 1.90472 1.85996 1.97429 1.90901 1.90883 1.90795 1.90400 1.85603 2.18804 1.89211 2.20303 2.18928 1.88973 2.20416 1.97157 1.91217 1.90752 1.90678 1.90619 1.85604 1.97819 1.90767 1.90816 1.90400 1.90747 1.85425 1.97497 1.90711 1.91053 1.90613 1.90666 1.85456 1.97903 1.90701 1.90769 1.90508 1.90698 1.85387 1.97646 1.91024 1.90856 1.90540 1.90516 1.85402 1.97216 1.90510 1.90539 1.91122 1.91191 1.85431 1.93789 1.93843 1.94569 1.87821 1.88045 1.88032 -0.02148 3.11804 0.00079 3.13633 -0.33945 1.71294 -2.48999 -2.47985 -0.42746 1.65280 1.59762 -2.63318 -0.55292 0.26596 -2.90854 2.40644 -0.76806 -1.76112 1.34756 1.11216 -3.05664 -1.01246 -0.89173 1.22266 -3.01635 -2.95366 -0.83927 1.20491 1.17122 -2.98282 -0.94702 3.05725 -1.09679 0.93901 -1.06895 1.06019 3.09599 -0.06194 3.11878 -0.16986 1.97040 -2.27262 0.33453 -1.75418 2.41177 -1.68225 2.51223 0.39499 2.43363 0.34492 -1.77232 -2.94472 1.23107 -0.80184 0.15518 -1.95221 2.29807 3.09464 -0.04905 0.98157 -2.16211 -1.07746 2.06204 -3.14155 -0.00607 1.01082 -2.13689 -1.02895 2.10653 -3.09332 1.05924 -0.96785 -0.98505 -3.11567 1.14042 1.03562 -1.09500 -3.12210 -3.10836 -0.98403 1.05510 -0.98603 1.13830 -3.10575 1.05978 -3.09908 -1.05995 -3.08198 1.07010 -0.95608 1.06833 -1.06277 -3.08895 -0.95775 -3.08884 1.16816 -3.11054 -0.98051 1.04672 -0.97885 1.15118 -3.10478 1.04404 -3.10912 -1.08189 -3.08858 -0.96086 1.06207 1.06156 -3.09391 -1.07098 -0.96190 1.16581 -3.09444 -3.12508 1.03024 -0.99407 1.02834 -1.09952 -3.12383 -0.99216 -3.12002 1.13886 -3.11161 -0.98241 1.03943 -0.98320 1.14600 -3.11534 1.03839 -3.11559 -1.09375 -3.13601 -1.00580 1.01851 1.01689 -3.13608 -1.11178 -1.00347 1.12674 -3.13214 -3.13288 -1.00184 1.01819 1.01740 -3.13474 -1.11472 -1.00231 1.12873 -3.13443 1.04346 -1.04574 3.14035 -1.08414 3.10984 1.01275 -3.11126 1.08272 -1.01437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000005 0.008301 0.001691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.106036e-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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 51 17 52 16 17 7 8 9 10 8 11 11 25 26 12 16 27 28 17 29 30 31 32 13 33 34 14 35 36 15 37 38 18 39 40 19 41 42 20 43 44 21 45 46 22 47 48 23 49 50 24 53 54 55 56 57 1.3773 0.9965 1.3756 0.9968 1.2482 1.2482 1.5401 1.6797 1.5202 1.5244 1.2711 1.4787 1.56 1.0976 1.0984 1.4947 1.5275 1.1036 1.1038 1.5342 1.1031 1.1037 1.1049 1.1017 1.5525 1.1095 1.1097 1.5446 1.1066 1.1052 1.546 1.1103 1.11 1.5455 1.1096 1.1096 1.5453 1.1101 1.1101 1.5452 1.1102 1.11 1.5454 1.1102 1.1103 1.5452 1.1104 1.1102 1.5459 1.1103 1.1103 1.5438 1.1093 1.1092 1.1064 1.1064 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 17 7 7 7 8 8 9 8 5 5 5 11 11 25 5 5 6 5 5 5 16 16 27 5 5 5 17 17 29 6 6 6 7 7 31 8 8 8 13 13 33 12 12 12 14 14 35 13 13 13 15 15 37 14 14 14 18 18 39 1 1 3 2 2 4 15 15 15 19 19 41 18 18 18 20 20 43 19 19 19 21 21 45 20 20 20 22 22 47 21 21 21 23 23 49 22 22 22 24 24 53 23 23 23 55 55 56 1 2 5 5 5 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 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 51 52 8 9 10 9 10 10 11 11 25 26 25 26 26 6 12 12 16 27 28 27 28 28 17 29 30 29 30 30 7 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 18 39 40 39 40 40 3 9 9 4 10 10 19 41 42 41 42 42 20 43 44 43 44 44 21 45 46 45 46 46 22 47 48 47 48 48 23 49 50 49 50 50 24 53 54 53 54 54 55 56 57 56 57 57 112.0814 112.2861 100.4718 114.1802 111.7933 114.1666 105.0364 110.5094 113.956 104.7123 107.5699 109.8497 110.5214 114.3344 109.5597 109.8746 118.0344 132.0565 112.5556 108.9606 108.467 109.0964 109.8257 107.8197 113.7398 109.1877 108.3886 109.0118 108.9689 107.3511 106.7398 108.733 109.1142 113.3626 111.3806 107.4326 112.5304 108.9124 110.6221 108.8165 109.4532 106.2958 111.5724 109.3187 109.0309 110.1445 110.0659 106.5732 112.2937 109.977 109.587 109.1168 109.1297 106.5677 113.1096 109.3804 109.3728 109.3192 109.0909 106.343 125.3658 108.4099 126.2242 125.4371 108.2744 126.2874 112.9662 109.5574 109.2896 109.2515 109.2155 106.3441 113.3388 109.3041 109.3303 109.0883 109.2929 106.2409 113.158 109.2673 109.466 109.2137 109.244 106.2585 113.39 109.2645 109.3024 109.1518 109.2638 106.2182 113.2429 109.4497 109.3512 109.1707 109.159 106.2264 112.9967 109.1549 109.1702 109.5056 109.5449 106.2435 111.0327 111.0646 111.4797 107.6126 107.7421 107.7342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D158 51 51 52 52 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 8 8 8 5 5 5 25 25 25 26 26 26 5 5 5 6 6 6 5 5 27 27 28 28 5 5 29 29 30 30 8 8 8 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 18 18 18 43 43 43 44 44 44 19 19 19 45 45 45 46 46 46 20 20 20 47 47 47 48 48 48 21 21 21 49 49 49 50 50 50 22 22 22 53 53 53 54 54 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 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 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 16 16 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 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 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 3 9 4 10 11 25 26 11 25 26 11 25 26 6 12 6 12 6 12 16 27 28 16 27 28 16 27 28 17 29 30 17 29 30 17 29 30 5 12 7 31 32 6 31 32 6 31 32 6 31 32 13 33 34 13 33 34 1 3 1 3 1 3 2 4 2 4 2 4 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 20 43 44 20 43 44 20 43 44 21 45 46 21 45 46 21 45 46 22 47 48 22 47 48 22 47 48 23 49 50 23 49 50 23 49 50 24 53 54 24 53 54 24 53 54 55 56 57 55 56 57 55 56 -1.2405 178.6407 0.028 179.6709 -19.4057 98.1958 -142.6172 -142.0455 -24.444 94.743 91.5739 -150.8246 -31.6376 15.2155 -166.6611 137.8649 -44.0117 -100.9256 77.1979 63.7166 -175.1337 -58.0122 -51.1083 70.0415 -172.8371 -169.2368 -48.087 69.0345 67.1302 -170.8738 -54.2298 175.1949 -62.8092 53.8348 -61.2266 60.7693 177.4133 -3.5579 178.6731 -9.6926 112.9406 -130.1663 19.1157 -100.5702 138.1262 -96.4492 143.8648 22.5612 139.3836 19.6976 -101.606 -168.8203 70.4328 -46.0448 8.8025 -111.9444 131.5781 177.2957 -2.8244 56.2236 -123.8965 -61.7501 118.1298 -180.0727 -0.4336 57.8341 -122.5269 -59.0366 120.6025 -177.3048 60.6203 -55.5254 -56.5029 -178.5778 65.2765 59.2657 -62.8092 -178.9548 -178.1027 -56.3904 60.4424 -56.5049 65.2075 -177.9597 60.718 -177.5697 -60.7368 -176.6141 61.2849 -54.8115 61.184 -60.917 -177.0134 -54.898 -176.9989 66.9047 -178.2044 -56.1603 59.9902 -56.0692 65.9749 -177.8746 59.8348 -178.1211 -61.9706 -176.9406 -55.0353 60.8718 60.8437 -177.2509 -61.3438 -55.0935 66.8118 -177.2811 -179.0448 59.0384 -56.9453 58.9294 -62.9873 -178.971 -56.8364 -178.7532 65.2631 -178.22 -56.2269 59.6153 -56.2732 65.7198 -178.438 59.5564 -178.4505 -62.6084 -179.6501 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:24,23,22,21,20,19,18,15,14,13,12,11,7,9,10,8,16,17,6,5,1,3,2,4/E:(14,15)(17,18)(21,23)(22,24)/CRV:16.3,17.3,18.3,19.2,20.4,22.1,24.1/rA:57OOO1O1N4N2CC3CCCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s6;s5;s5;s6s7;s8;s12;s13;s14;s1s3s9;s2s4s10;s15;s18;s19;s20;s21;s22;s23;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s1;s2;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4594840 0.0508668 0.0493089 -14.16357 -10.21053 -10.20127 -10.14177 -10.13834 -10.13223 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0.25070 -0.12716 0.01189 -0.12288 0.13870 -0.04351 0.22002 -0.08817 -0.37334 -0.10854 0.42929 -0.29318 -0.43520 -0.32829 0.21741 0.14318 0.62597 -0.43672 0.16484 0.59919 -0.27155 0.15970 0.22582 0.04025 0.31169 0.26914 -0.22491 -0.19270 -0.29752 -0.20708 0.20062 -0.12903 -0.26278 0.12170 0.18375 0.04929 -0.05768 -0.39901 -0.00276 0.50591 0.15018 0.07715 -0.14678 0.50134 -0.55425 0.00097 0.11652 -0.61329 -0.01563 -0.20752 -0.07379 -0.25576 -0.39353 0.18720 -0.13417 -0.24957 0.07336 -0.30348 -0.07191 0.24224 -0.01122 -0.24616 0.05337 -0.02464 -0.23008 -0.10151 -0.28534 -0.33284 -0.47098 -0.55080 0.36332 0.03456 -0.64140 0.35832 -0.01444 0.16680 -0.41999 0.33705 -0.30823 -0.05136 0.03102 -0.13242 0.19461 -0.28678 -0.27488 -0.10056 0.02443 -0.10284 0.00679 1.95913 -0.19974 -0.32669 -0.30735 0.09360 0.26678 0.13860 -0.48850 -0.41756 0.54158 0.09968 -0.76728 -1.13464 -0.76848 -0.50548 0.14914 0.03489 0.04423 0.07192 0.03303 -0.06764 0.05113 0.07596 0.04321 0.06084 -0.10573 0.01265 0.00274 -0.00188 -0.00778 -0.00638 -0.01247 0.00671 0.01567 -0.00761 0.03811 0.04284 0.00443 0.03237 0.02847 -0.03142 -0.03429 -0.03998 -0.05230 0.06742 0.06491 -0.01932 -0.00054 0.00014 0.00019 0.00105 -0.00037 0.00064 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -16.0766 2.4939 1.7245 16.3600 -64.4818 -122.1669 -132.8037 -13.2731 -5.6329 -4.8428 42.0024 -15.6827 -26.3196 -13.2731 -5.6329 -4.8428 -404.8136 25.9367 -6.7000 -153.9672 60.3043 2.6616 -121.0055 -0.8184 58.0804 12.3738 -24128.9091 -1344.1191 -1082.6839 -163.6544 -208.6857 -285.1860 -28.9778 7.9632 -0.7813 -4002.2416 -4115.0449 -344.8042 89.6613 -280.6586 -10.1412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:24,23,22,21,20,19,18,15,14,13,12,11,7,9,10,8,16,17,6,5,1,3,2,4/E:(14,15)(17,18)(21,23)(22,24)/CRV:16.3,17.3,18.3,19.2,20.4,22.1,24.1/rA:57OOO1O1N4N2CC3CCCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s6;s5;s5;s6s7;s8;s12;s13;s14;s1s3s9;s2s4s10;s15;s18;s19;s20;s21;s22;s23;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s1;s2;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4802576 0.0465915 0.0454794 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F 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= 22155 NPrTT= 110349 LenC2= 15085 LenP2D= 45756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.17D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 280 281 282 282 282 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1113.70463642611 -1112.62862595393 1.076010472182 -1114.14887478026 -1.520248826339 -1114.37053960868 -0.221664828420 -1114.36613518475 0.004404423930 -1114.38663711867 -0.020501933918 -1114.39608449177 -0.009447373098 -1114.39631647119 -0.000231979424 -1114.39633338804 -0.000016916848 -1114.39631872086 0.000014667186 -1114.39631943649 -0.000000715631 -1114.39631800547 0.000001431022 -1114.39632105450 -0.000003049036 -1114.39632119660 -0.000000142096 -1114.39632119996 -0.000000003363 -1114.39632120030 -0.000000000342 -1114.39632120040 -0.000000000098 -1114.39632120 17 1.110460308716e+03 -6.680661298394e+03 2.403567834522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303244 IEndB= 303244 NGot= 939524096 MDV= 939331435 LenX= 939331435 LenY= 939237358 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. -6.32501530e+00 9.81170511e-01 6.78453986e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003067294 0.010944234 0.017434149 0.018710112 0.005604630 0.002108749 -0.005644482 -0.023709372 -0.033774156 -0.040545907 -0.013728733 -0.002356057 -0.028556097 0.003417425 0.004776141 -0.000727321 0.012049232 0.011643664 -0.022150610 0.007465311 -0.013895913 0.040712131 -0.030798096 -0.018920238 0.005615105 0.009526119 0.008212362 0.013281511 -0.007847975 0.003076510 -0.006547862 -0.008325134 -0.019205915 -0.009449415 0.006751842 0.002548012 0.013846858 0.002345132 -0.005833760 -0.005489742 0.000609556 -0.000196300 -0.004373881 -0.004268881 0.005666526 0.004020194 0.004202377 0.018163886 0.016015646 0.013907453 0.006161655 -0.001458116 0.006137770 -0.007998836 -0.000467303 -0.006554910 0.008145833 -0.000036739 0.006459792 -0.009008674 0.003042374 -0.005604326 0.007312486 0.003222477 0.003287732 -0.003513224 -0.002329968 0.000783120 -0.000719559 0.002844817 -0.000335016 0.000455681 0.002329101 -0.003398623 0.004189523 -0.002974926 0.004260849 0.006501166 -0.001215734 0.000471233 0.005726941 -0.004445333 0.005348067 0.000615125 0.004497500 0.004335266 -0.000342733 0.003032161 0.001032778 -0.004803984 0.002140752 0.003757099 -0.007168589 -0.000341841 -0.002186656 -0.004719918 0.000921411 -0.005864148 0.000789470 0.001566253 0.000657051 0.010364806 -0.000132183 0.008427800 -0.000449368 -0.002564593 -0.002228989 -0.004830935 0.000889245 0.001880816 0.008449987 0.001162227 -0.007854447 0.001077753 0.000171845 0.008065800 -0.001088102 0.000840264 -0.001811632 -0.007421596 -0.000482653 0.001732194 0.007709918 0.000978055 -0.007547696 0.000701946 0.000738684 -0.001618283 -0.007533565 -0.000535237 0.007798373 -0.000702970 0.000755162 -0.007689504 0.000737938 -0.000179832 0.001701913 0.007687014 0.000040581 -0.001569655 -0.007822857 -0.000521737 0.008012871 -0.000832961 -0.000310016 0.001633962 0.008110005 0.000114418 -0.008171833 0.000907662 -0.000891765 -0.013603424 0.002107169 -0.009894518 0.009407010 0.004625964 -0.000681084 -0.001355330 -0.008169007 -0.001534636 0.008061278 -0.001631146 0.001858113 -0.007305547 0.001137774 0.001013426 0.001633551 0.007362666 0.007055811 0.001668573 -0.001568118 0.040712131 0.009099890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1114.42468697029 -1114.42470167200 -0.000014701704 -1114.42470149921 0.000000172790 -1114.42470175121 -0.000000251998 -1114.42470177575 -0.000000024544 -1114.42470178223 -0.000000006477 -1114.42470178233 -0.000000000102 -1114.42470178237 -0.000000000040 -1114.42470178 8 1.108879281235e+03 -6.572607703254e+03 2.350987404661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303244 IEndB= 303244 NGot= 939524096 MDV= 939331435 LenX= 939331435 LenY= 939237358 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.968065 -18.960887 -18.930667 -18.923157 -14.282745 -14.169500 -10.206520 -10.198692 -10.145668 -10.134472 -10.123572 -10.104274 -10.088718 -10.059654 -10.010605 -9.987712 -9.968444 -9.955736 -9.945229 -9.937662 -9.931300 -9.926465 -9.925305 -9.914058 -1.180988 -1.173649 -1.106322 -1.099182 -1.089397 -1.016398 -0.882442 -0.879910 -0.848554 -0.821465 -0.795878 -0.771902 -0.755419 -0.748539 -0.736797 -0.721243 -0.706854 -0.684804 -0.662156 -0.640716 -0.636877 -0.630337 -0.616118 -0.608451 -0.599350 -0.593262 -0.584506 -0.581615 -0.574714 -0.563919 -0.563311 -0.557192 -0.555363 -0.550518 -0.542209 -0.541755 -0.514833 -0.507120 -0.504617 -0.502016 -0.493910 -0.489138 -0.482066 -0.472345 -0.472008 -0.452488 -0.442299 -0.435006 -0.430386 -0.427302 -0.425449 -0.419133 -0.406880 -0.404160 -0.402016 -0.397695 -0.390335 -0.384343 -0.380938 -0.379929 -0.360465 -0.359216 -0.356064 -0.340597 -0.337846 -0.324732 -0.320707 -0.312756 -0.306055 -0.215407 -0.206684 -0.201359 -0.141685 -0.132976 -0.107369 -0.103275 -0.087004 -0.068863 -0.066348 -0.058880 -0.053554 -0.028057 -0.021280 -0.015486 -0.008133 -0.002681 0.002602 0.012327 0.015431 0.017757 0.022218 0.027892 0.032386 0.035200 0.045388 0.051778 0.054824 0.057776 0.059318 0.064845 0.066928 0.075408 0.077699 0.080896 0.083869 0.088141 0.092835 0.101351 0.104125 0.108597 0.114686 0.116954 0.121524 0.122007 0.123978 0.125906 0.132303 0.132884 0.135803 0.138560 0.142989 0.146403 0.149175 0.151214 0.153904 0.162874 0.167451 0.173298 0.175528 0.179768 0.182149 0.189026 0.195034 0.198745 0.199608 0.205135 0.210053 0.216766 0.219088 0.223521 0.227032 0.230889 0.235640 0.242516 0.243491 0.251240 0.256984 0.261802 0.264907 0.270552 0.274340 0.279669 0.284919 0.289678 0.293806 0.305208 0.308041 0.309460 0.324247 0.329364 0.331424 0.335920 0.345098 0.350750 0.364068 0.370541 0.381538 0.389404 0.396845 0.403989 0.410260 0.414807 0.426882 0.439510 0.440605 0.454461 0.462172 0.467161 0.467612 0.480183 0.482298 0.487053 0.496429 0.500141 0.515966 0.526813 0.537848 0.547925 0.569142 0.587578 0.605626 0.625626 0.636040 0.653798 0.657896 0.679582 0.699122 0.720795 0.726208 0.748733 0.750009 0.755688 0.772414 0.780608 0.795481 0.802006 0.809431 0.813616 0.839475 0.847805 0.858016 0.881236 0.888136 0.889557 0.895338 0.902503 0.910433 0.926194 0.930197 0.943070 0.952348 0.956524 0.966304 0.966582 0.977595 0.983253 1.004768 1.025626 1.039917 1.045832 1.049599 1.055052 1.069314 1.070861 1.081130 1.094648 1.099743 1.110547 1.113807 1.120191 1.121457 1.127366 1.138920 1.157915 1.197243 1.232213 1.245240 1.263115 1.284762 1.299154 1.341164 1.403231 1.420137 1.442916 1.464291 1.498822 1.565921 1.590851 22.199191 22.259804 22.324885 22.374591 22.411393 22.432266 22.439616 22.468799 22.471192 22.502602 22.531529 22.553262 22.568245 22.588502 22.606380 22.622488 22.635466 22.643370 31.301291 31.391466 41.295666 41.308568 41.381725 41.395576 29.115530 29.115519 29.116725 29.116532 22.049476 22.044698 15.957097 15.956873 15.954372 15.955308 15.955259 15.956519 15.956650 15.955736 15.957591 15.957865 15.957958 15.958048 15.958056 15.958105 15.958129 15.958352 15.958845 15.957678 2.510097 2.510800 2.538572 2.625077 2.296284 2.012481 1.453109 1.573395 1.590250 1.572918 1.410232 1.374658 1.602383 1.388214 1.831010 1.424158 1.642601 1.496796 1.504693 1.453032 1.420189 1.328278 1.308024 1.537764 1.409768 1.433322 1.320372 1.696842 1.697050 1.431346 1.434417 2.022326 1.612827 1.221081 1.286870 1.561730 1.568936 1.507236 1.266361 1.370390 1.056459 2.256843 2.324056 1.294520 0.887225 0.929156 1.196023 2.392401 1.183423 2.269833 1.222126 1.319282 1.195224 1.199457 1.061323 2.412329 2.122592 1.969383 1.394520 1.081958 1.248864 1.114720 1.289145 1.058232 1.177679 1.049840 1.179857 1.022690 1.497668 2.259265 2.286866 1.880072 2.387825 2.038277 1.717267 1.670254 1.625282 1.560828 1.321485 1.720001 1.274185 1.523737 1.490301 1.552183 1.950390 1.462239 1.371041 1.898002 1.591583 1.213231 1.470977 1.666116 1.223617 1.373616 1.105094 1.227128 1.340514 1.184243 1.586356 1.234915 1.527590 1.403793 1.454169 1.190680 1.277357 1.253391 1.288115 1.152463 1.164216 1.185421 1.195359 1.634958 1.354485 1.517749 1.175106 1.251796 1.537950 1.382877 1.413477 1.599131 0.988498 1.307602 1.413271 1.622014 1.311441 1.434347 1.472570 1.557051 1.465047 1.551407 1.621892 1.435097 1.581215 1.510607 1.655387 1.335245 1.726942 1.624906 1.758875 1.873699 1.749465 1.507039 1.836135 1.668643 1.263624 1.236422 1.652405 1.408601 1.197790 1.601497 1.717395 1.659003 1.857217 1.807920 1.619831 2.107068 2.110155 1.701559 1.762913 2.606233 1.872012 2.017265 2.337349 2.372683 1.930729 2.270969 2.309176 2.280040 1.842196 2.252626 2.131991 2.049133 1.970694 2.300732 2.435525 2.755972 2.661082 1.425098 2.508443 2.042383 2.208962 2.241559 1.646240 1.828697 2.373901 2.223674 2.099319 2.458258 1.926950 2.694910 2.265490 2.639392 2.792698 2.424177 2.464490 2.615186 2.704408 2.671119 2.770340 2.919290 2.714697 2.889638 2.594403 2.968486 2.748058 2.966700 2.985350 2.827751 2.950408 2.966596 2.916182 3.011777 3.053216 2.918244 2.784083 2.975677 2.713903 3.066092 3.106138 2.808900 2.512843 2.827806 3.011579 3.061112 2.758587 2.631910 2.645954 2.575178 2.698472 2.726966 2.576696 2.629537 2.594669 2.628880 2.667368 2.648795 2.647668 2.658468 2.746007 2.612335 2.662152 2.664926 2.604334 2.607739 2.718883 2.895547 2.820651 2.921673 2.882491 3.948927 2.906227 3.354751 4.411278 4.168785 4.625219 2.890529 5.224798 5.212448 57.405299 57.403335 57.402270 57.412077 57.390315 57.399075 57.406076 57.411005 57.390798 57.414172 57.409805 57.395380 57.393875 57.393806 57.385126 57.379063 57.376286 57.371220 80.069429 80.065992 105.854635 105.853839 105.841228 105.840779 1.108879281235D+03 PT18879.300S Sat Jun 3 06:22:11 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13229 0.85941 0.95295 0.87518 1.24737 1.09795 1.12896 0.48198 0.28395 0.31693 1.13229 0.85941 0.95437 0.87309 1.21016 1.08522 1.17716 0.40223 0.27552 0.40079 1.13251 0.85913 0.97722 0.85641 1.02050 1.21917 1.15235 0.35208 0.32612 0.28383 1.13250 0.85915 0.97634 0.85401 1.08293 1.21221 1.09881 0.19307 0.40575 0.38221 1.15943 0.83070 0.82626 0.82769 1.02074 0.98836 1.00815 0.18810 0.18333 0.18400 1.15996 0.83001 0.90529 0.80373 0.99850 0.87640 0.98771 0.11079 0.18513 0.05626 1.17428 0.81399 0.73742 0.64621 0.86374 1.00261 0.78778 0.07987 0.26372 0.03550 1.17455 0.81363 0.78171 0.33712 0.83207 0.78389 0.89172 0.00131 0.18092 -0.01773 1.17423 0.81406 0.73876 0.65904 0.99926 0.89724 0.78052 0.27765 0.09034 0.05675 1.17425 0.81402 0.73967 0.66060 0.94466 0.72447 0.99999 0.13208 0.01523 0.24449 1.17422 0.81415 0.73582 0.65694 0.80997 0.95471 0.92411 0.11166 0.24268 0.10170 1.17419 0.81409 0.72616 0.65367 0.85902 0.94762 0.90795 0.05314 0.23327 0.13884 1.17426 0.81412 0.72514 0.62900 0.84790 0.90718 0.92107 0.03194 0.16428 0.17094 1.17426 0.81418 0.72463 0.61253 0.86085 0.91872 0.89695 0.04480 0.19036 0.16189 1.17426 0.81418 0.72502 0.60974 0.86386 0.91045 0.90127 0.05020 0.18896 0.16364 1.17450 0.81388 0.80705 0.18255 0.74844 0.91695 0.82408 0.15022 0.13197 0.05304 1.17451 0.81394 0.80748 0.17878 0.89895 0.81537 0.77444 0.10458 0.09209 0.13372 1.17426 0.81419 0.72490 0.60735 0.86628 0.91212 0.89625 0.05069 0.19284 0.16297 1.17426 0.81419 0.72483 0.60598 0.86851 0.90739 0.89904 0.05226 0.19100 0.16816 1.17426 0.81419 0.72496 0.60478 0.86824 0.90964 0.89636 0.04980 0.19052 0.16523 1.17426 0.81420 0.72529 0.60344 0.86849 0.90794 0.89799 0.04738 0.18739 0.16467 1.17427 0.81421 0.72618 0.59743 0.86756 0.90843 0.89637 0.03816 0.17845 0.15987 1.17426 0.81426 0.72585 0.58942 0.86340 0.91171 0.89990 0.04646 0.18379 0.16115 1.17422 0.81433 0.72654 0.67072 0.89211 0.92029 0.91154 0.16353 0.22022 0.20311 0.50913 0.16626 0.50879 0.17776 0.50727 0.18055 0.50140 0.14626 0.50530 0.17685 0.50514 0.16761 0.51304 0.23192 0.50913 0.19492 0.50804 0.20047 0.51896 0.25454 0.51927 0.28764 0.51360 0.22519 0.51944 0.27588 0.51757 0.27007 0.51906 0.27599 0.51836 0.26756 0.51934 0.27525 0.51893 0.27152 0.51919 0.27384 0.51945 0.27459 0.51918 0.27745 0.51937 0.27690 0.51903 0.28145 0.51925 0.28015 0.51899 0.28804 0.51902 0.28702 0.46759 0.11229 0.46709 0.10984 0.51946 0.28022 0.51951 0.28126 0.51546 0.27287 0.51551 0.27319 0.51547 0.26236 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.376956 -0.370251 -0.179326 -0.196969 -0.216763 0.086204 -0.405115 0.220809 -0.487849 -0.449464 -0.525961 -0.507970 -0.385823 -0.399175 -0.401583 0.197319 0.206151 -0.401862 -0.405620 -0.397989 -0.391043 -0.360910 -0.370188 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28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13234 0.85939 0.95409 0.88752 1.25372 1.05515 1.14517 0.48510 0.25244 0.35664 1.13233 0.85939 0.95396 0.88756 1.16999 1.05932 1.22554 0.37415 0.26452 0.45526 1.13256 0.85909 0.97932 0.86777 1.01680 1.25740 1.09403 0.35104 0.38929 0.25616 1.13256 0.85911 0.97922 0.86566 1.12151 1.19653 1.05078 0.27190 0.36313 0.37162 1.15957 0.83069 0.82901 0.83249 1.01099 0.95913 0.98434 0.26610 0.16590 0.18813 1.15982 0.83019 0.89425 0.76563 1.03519 0.84261 1.02591 0.11427 0.21758 0.05876 1.17436 0.81407 0.73705 0.65959 0.87571 0.98546 0.76103 0.11050 0.22493 0.02733 1.17479 0.81356 0.79215 0.38001 0.78361 0.78191 0.86685 -0.00960 0.19992 -0.01459 1.17427 0.81410 0.73503 0.67926 1.00590 0.84126 0.80915 0.23277 0.07353 0.07995 1.17429 0.81405 0.73519 0.66613 0.92433 0.74808 0.97554 0.13979 0.03552 0.22116 1.17431 0.81417 0.73767 0.67544 0.74767 0.98668 0.91493 0.08016 0.26122 0.11034 1.17424 0.81411 0.72572 0.66705 0.85402 0.93635 0.90030 0.05200 0.21663 0.14594 1.17430 0.81419 0.72477 0.64285 0.82182 0.94254 0.89105 0.03403 0.23003 0.10669 1.17430 0.81420 0.72251 0.63029 0.85776 0.91868 0.87851 0.05268 0.18963 0.13872 1.17430 0.81421 0.72329 0.62608 0.85179 0.91943 0.88257 0.04670 0.21167 0.14108 1.17460 0.81400 0.80639 0.21930 0.74129 0.88855 0.81595 0.16366 0.12853 0.05836 1.17461 0.81401 0.80628 0.21406 0.88523 0.80597 0.75188 0.12252 0.05735 0.15968 1.17431 0.81421 0.72320 0.62303 0.85806 0.91511 0.87910 0.05160 0.20604 0.14380 1.17431 0.81421 0.72339 0.62153 0.85655 0.91416 0.88162 0.04836 0.20561 0.14536 1.17431 0.81421 0.72343 0.62048 0.85872 0.91251 0.88039 0.04984 0.20272 0.14718 1.17431 0.81422 0.72375 0.61922 0.85819 0.91193 0.88164 0.04635 0.19617 0.14680 1.17432 0.81423 0.72476 0.61299 0.85836 0.91088 0.88046 0.03990 0.19337 0.14472 1.17431 0.81428 0.72435 0.60799 0.85238 0.91351 0.88350 0.04899 0.19116 0.14565 1.17426 0.81436 0.72479 0.68525 0.88561 0.91469 0.89975 0.17027 0.22584 0.19838 0.50987 0.18785 0.50827 0.19472 0.50369 0.19757 0.49438 0.14819 0.50316 0.19349 0.50258 0.17133 0.50733 0.22503 0.50514 0.19954 0.50417 0.22923 0.50803 0.24795 0.51155 0.26498 0.51047 0.24763 0.51330 0.29145 0.51279 0.28707 0.51326 0.28312 0.51310 0.28219 0.51366 0.28887 0.51353 0.28842 0.51351 0.28999 0.51365 0.28840 0.51360 0.29246 0.51366 0.29186 0.51347 0.29574 0.51354 0.29454 0.51344 0.29768 0.51343 0.29799 0.46051 0.11821 0.45929 0.11686 0.51404 0.29055 0.51408 0.29017 0.51080 0.27921 0.51081 0.27920 0.51104 0.26884 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.381560 -0.382018 -0.203454 -0.212021 -0.226353 0.055783 -0.370019 0.231398 -0.445221 -0.434081 -0.502583 -0.486358 -0.382251 -0.377288 -0.391123 0.189387 0.208410 -0.388455 -0.385085 -0.383776 -0.372581 -0.353992 -0.356114 -0.693200 0.302280 0.297010 0.298734 0.357434 0.303353 0.326096 0.267644 0.295314 0.266605 0.244022 0.223474 0.241902 0.195248 0.200146 0.203626 0.204717 0.197469 0.198056 0.196495 0.197951 0.193933 0.194486 0.190793 0.191919 0.188881 0.188581 0.421279 0.423843 0.195410 0.195751 0.209988 0.209996 0.220118 1.00000 -6.88003202e+00 7.33390857e-01 5.18466085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -17.4873 1.8641 1.3178 17.6357 -47.7410 -120.0077 -135.2887 -14.2641 -1.3013 -2.7335 53.2715 -18.9953 -34.2762 -14.2641 -1.3013 -2.7335 -496.5804 -16.1714 -14.2644 -179.3360 111.2406 -18.3897 -111.6081 2.8999 53.2253 -3.3652 -25349.3907 -1226.1072 -1110.7551 -559.0170 -4.3897 116.8774 -70.4380 122.7529 53.9903 -4048.3135 -4563.2994 -360.8913 180.5369 -249.8073 29.2984 0 -1114.4247018 8.542E-9 1.11E-5 39.6060281,-14.1225064,-25.4835217,-10.6049751,-0.9675103,-2.0323157 C01 [X(C18H33N2O4)] -7.11605 0.742714 0.4784853 @ -0.000004745 0.000005876 -0.000000245 -0.000003462 0.000004016 -0.000008735 0.000001568 -0.000000536 -0.000007736 0.000007255 0.000000184 0.000012889 0.000078656 0.000025199 0.000009107 0.000024973 -0.000002671 0.000000962 -0.000015999 -0.000002399 -0.000059225 -0.000065517 -0.000009834 0.000007620 -0.000007077 -0.000006449 0.000010713 -0.000004320 -0.000001733 0.000000187 -0.000045171 -0.000013668 0.000014204 0.000013991 0.000003947 0.000009813 -0.000006913 -0.000008664 0.000010967 -0.000000318 0.000002110 0.000000448 0.000008924 -0.000000931 0.000008600 0.000003793 0.000000883 0.000004354 -0.000008759 -0.000006430 -0.000010914 -0.000008591 -0.000003293 -0.000009691 0.000006592 0.000000675 0.000006173 -0.000004689 -0.000000496 -0.000006804 0.000000408 -0.000000332 0.000001588 0.000000405 0.000000680 -0.000000896 -0.000001165 -0.000000609 -0.000000461 0.000003438 0.000000861 0.000001070 0.000007965 -0.000003533 -0.000000962 0.000001649 -0.000004826 0.000001687 0.000001216 -0.000004223 -0.000001007 0.000000726 0.000000110 -0.000001356 0.000003938 -0.000008182 0.000006943 0.000003531 0.000003359 0.000008902 0.000006806 0.000007312 0.000003869 -0.000002428 0.000007828 -0.000001056 0.000001439 0.000003389 -0.000001791 -0.000004316 0.000001567 -0.000002569 0.000002306 0.000005735 0.000002591 0.000000211 0.000001275 -0.000002469 -0.000000461 -0.000005170 -0.000001845 -0.000000987 0.000003595 -0.000001422 -0.000000475 0.000002677 0.000002237 -0.000002431 0.000000003 -0.000002514 0.000001927 -0.000002812 -0.000000273 0.000000518 0.000003373 0.000000536 -0.000001557 0.000000625 -0.000001098 0.000000180 0.000001008 0.000001085 -0.000000040 0.000002213 -0.000001969 0.000001045 -0.000002899 0.000000752 0.000001485 0.000001205 0.000001082 -0.000000793 0.000000060 0.000000349 0.000000414 -0.000001664 -0.000001925 -0.000000336 0.000001766 -0.000001924 0.000002347 0.000001232 -0.000005334 0.000002075 -0.000001796 0.000007583 0.000001346 0.000001152 0.000001045 -0.000000454 -0.000000829 0.000000443 -0.000000689 0.000001798 -0.000001490 0.000000080 -0.000000335 -0.000001928 0.000000487 -0.000001400 -0.000000161 308.20359999999977 AuxInfo=1/0/N:24,23,22,21,20,19,18,15,14,13,12,11,7,9,10,8,16,17,6,5,1,3,2,4/E:(14,15)(17,18)(21,23)(22,24)/CRV:16.3,17.3,18.3,19.2,20.4,22.1,24.1/rA:57OOO1O1N4N2CC3CCCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s6;s5;s5;s6s7;s8;s12;s13;s14;s1s3s9;s2s4s10;s15;s18;s19;s20;s21;s22;s23;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s1;s2;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000062188 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C18H33N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 1 1 AuxInfo=1/0/N:24,23,22,21,20,19,18,15,14,13,12,11,7,9,10,8,16,17,6,5,1,3,2,4/E:(14,15)(17,18)(21,23)(22,24)/CRV:16.3,17.3,18.3,19.2,20.4,22.1,24.1/rA:57OOO1O1N4N2CC3CCCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s6;s5;s5;s6s7;s8;s12;s13;s14;s1s3s9;s2s4s10;s15;s18;s19;s20;s21;s22;s23;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s1;s2;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3716.inp" -scrdir="/scratch/" chk=000062188-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 000062188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000207 0.000054 0.082279 0.022845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.351927e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1998.3163468158 306 708 306 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C18H33N2O4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:24,23,22,21,20,19,18,15,14,13,12,11,7,9,10,8,16,17,6,5,1,3,2,4/E:(14,15)(17,18)(21,23)(22,24)/CRV:16.3,17.3,18.3,19.2,20.4,22.1,24.1/rA:57OOO1O1N4N2CC3CCCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s6;s5;s5;s6s7;s8;s12;s13;s14;s1s3s9;s2s4s10;s15;s18;s19;s20;s21;s22;s23;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s1;s2;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4802577 0.0465915 0.0454794 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= 22155 NPrTT= 110349 LenC2= 15085 LenP2D= 45756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.17D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 279 281 281 282 282 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1113.76273942055 -1112.85672650633 0.906012914219 -1114.10561618970 -1.248889683377 -1114.40335120017 -0.297735010462 -1114.41292057972 -0.009569379554 -1114.42288608494 -0.009965505218 -1114.42437414596 -0.001488061023 -1114.42450096061 -0.000126814648 -1114.42452916655 -0.000028205940 -1114.42467119588 -0.000142029334 -1114.42467074865 0.000000447230 -1114.42467216676 -0.000001418106 -1114.42467314732 -0.000000980556 -1114.42467350640 -0.000000359080 -1114.42467350921 -0.000000002818 -1114.42467350977 -0.000000000555 -1114.42467350982 -0.000000000052 -1114.42467351 17 1.108879593526e+03 -6.572608248228e+03 2.350987634377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303760 IEndB= 303760 NGot= 939524096 MDV= 939330919 LenX= 939330919 LenY= 939236842 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523216 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= 560000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 2.51D+02 5.39D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 1.23D+02 3.54D+00. 171 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 2.89D-01 3.78D-02. 169 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 1.17D-04 8.68D-04. 80 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 9.80D-09 8.01D-06. 5 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 7.22D-13 7.98D-08. 1 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 3.75D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 768 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.374 4.485 191.500 1.232 -1.770 197.510 344.199 -8.297 333.402 11.437 2.577 379.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6590.900S Sat Jun 3 06:49:53 2017 -18.96806 -18.96088 -18.93066 -18.92315 -14.28275 -14.16950 -10.20651 -10.19869 -10.14567 -10.13447 -10.12357 -10.10428 -10.08872 -10.05965 -10.01060 -9.98771 -9.96845 -9.95573 -9.94523 -9.93766 -9.93130 -9.92646 -9.92530 -9.91406 -1.18098 -1.17365 -1.10632 -1.09918 -1.08940 -1.01640 -0.88244 -0.87991 -0.84855 -0.82147 -0.79588 -0.77190 -0.75542 -0.74854 -0.73680 -0.72124 -0.70685 -0.68480 -0.66216 -0.64071 -0.63688 -0.63034 -0.61612 -0.60845 -0.59935 -0.59326 -0.58450 -0.58161 -0.57471 -0.56392 -0.56331 -0.55719 -0.55536 -0.55052 -0.54221 -0.54176 -0.51483 -0.50712 -0.50462 -0.50202 -0.49391 -0.48914 -0.48206 -0.47234 -0.47200 -0.45248 -0.44230 -0.43500 -0.43038 -0.42730 -0.42545 -0.41913 -0.40688 -0.40416 -0.40201 -0.39769 -0.39033 -0.38434 -0.38094 -0.37993 -0.36047 -0.35921 -0.35606 -0.34059 -0.33785 -0.32473 -0.32071 -0.31275 -0.30605 -0.21540 -0.20668 -0.20136 -0.14168 -0.13298 -0.10737 -0.10327 -0.08701 -0.06886 -0.06634 -0.05888 -0.05355 -0.02805 -0.02127 -0.01548 -0.00813 -0.00268 0.00260 0.01233 0.01543 0.01776 0.02222 0.02790 0.03239 0.03520 0.04539 0.05178 0.05483 0.05778 0.05932 0.06485 0.06693 0.07541 0.07771 0.08090 0.08387 0.08815 0.09283 0.10135 0.10413 0.10860 0.11469 0.11696 0.12153 0.12202 0.12398 0.12591 0.13230 0.13288 0.13580 0.13856 0.14299 0.14641 0.14918 0.15122 0.15391 0.16288 0.16745 0.17330 0.17553 0.17976 0.18215 0.18903 0.19504 0.19876 0.19961 0.20514 0.21006 0.21678 0.21910 0.22352 0.22705 0.23089 0.23564 0.24252 0.24350 0.25124 0.25701 0.26181 0.26492 0.27056 0.27435 0.27967 0.28492 0.28968 0.29381 0.30522 0.30804 0.30946 0.32425 0.32937 0.33143 0.33593 0.34511 0.35076 0.36409 0.37054 0.38153 0.38941 0.39687 0.40399 0.41026 0.41481 0.42689 0.43952 0.44061 0.45446 0.46218 0.46717 0.46762 0.48018 0.48230 0.48706 0.49643 0.50015 0.51597 0.52683 0.53785 0.54792 0.56913 0.58758 0.60563 0.62563 0.63604 0.65381 0.65791 0.67958 0.69912 0.72079 0.72620 0.74873 0.74999 0.75569 0.77242 0.78061 0.79547 0.80200 0.80943 0.81361 0.83948 0.84781 0.85802 0.88124 0.88814 0.88955 0.89534 0.90250 0.91043 0.92620 0.93020 0.94308 0.95235 0.95653 0.96631 0.96658 0.97760 0.98325 1.00477 1.02563 1.03992 1.04583 1.04960 1.05506 1.06932 1.07086 1.08113 1.09465 1.09974 1.11055 1.11381 1.12020 1.12146 1.12737 1.13893 1.15792 1.19725 1.23222 1.24524 1.26312 1.28476 1.29916 1.34116 1.40323 1.42014 1.44290 1.46430 1.49882 1.56593 1.59085 22.19920 22.25981 22.32489 22.37459 22.41139 22.43226 22.43962 22.46880 22.47119 22.50260 22.53153 22.55327 22.56825 22.58850 22.60638 22.62249 22.63547 22.64338 31.30129 31.39147 41.29567 41.30857 41.38173 41.39558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.381545 -0.382038 -0.203484 -0.212034 -0.226553 0.055779 -0.369801 0.231470 -0.445079 -0.433905 -0.502677 -0.486323 -0.382257 -0.377246 -0.391190 0.189336 0.208407 -0.388448 -0.385062 -0.383781 -0.372559 -0.354007 -0.356053 -0.693247 0.302238 0.296961 0.298689 0.357402 0.303311 0.326066 0.267663 0.295327 0.266595 0.244009 0.223475 0.241904 0.195237 0.200138 0.203641 0.204726 0.197465 0.198058 0.196483 0.197951 0.193937 0.194478 0.190785 0.191919 0.188877 0.188590 0.421273 0.423835 0.195397 0.195743 0.209999 0.210002 0.220121 1.00000 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 O O O O N N C C C C C C C C C C C C C C C C C C 0.039728 0.041796 -0.203484 -0.212034 -0.226553 0.055779 0.229398 0.231470 0.211013 0.195472 0.060313 0.024281 0.083123 0.018129 0.017177 0.189336 0.208407 0.007075 0.009372 0.004635 0.010145 0.023460 0.035088 -0.053125 1.00000 -7.13120862e+00 -5.75376984e-01 -4.85331249e-01 2.72373745e+02 4.48549626e+00 1.91499922e+02 1.23164286e+00 -1.77027345e+00 1.97510111e+02 -7.3107 -3.3571 -0.0016 -0.0004 0.0012 1.5973 10.9828 20.6210 25.8948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8210 20.5673 25.8059 29.8310 40.5059 47.9724 52.3244 55.6557 60.1007 72.7518 83.2549 91.6648 97.6903 108.2838 123.6493 127.1546 130.3067 141.1362 152.5771 152.8629 176.4780 200.1709 217.1817 229.4454 237.6594 240.1081 279.5895 293.1220 324.0832 329.7120 368.5403 394.1440 420.8656 465.2881 480.6366 484.7894 508.3184 519.3504 541.8122 551.2030 581.9565 641.6442 645.8413 652.6865 667.4359 714.3761 721.5355 722.9948 727.4606 740.7924 756.8381 769.0612 811.5733 836.6553 859.7647 870.1085 877.6761 890.0324 906.2285 920.0868 947.6442 964.7101 974.0320 980.5316 988.1580 994.2195 1016.5357 1022.1241 1026.3410 1034.5470 1041.7369 1060.4432 1066.5097 1069.5708 1075.9175 1078.1504 1080.7965 1083.4914 1093.4602 1107.0518 1122.4340 1123.4897 1181.8122 1203.6725 1206.8965 1208.7255 1219.2156 1232.7776 1236.8545 1237.9603 1259.0733 1264.2110 1277.4841 1278.1154 1280.6637 1285.6526 1287.0389 1290.0663 1291.3787 1295.7359 1296.3569 1299.6278 1312.5962 1321.8471 1335.3272 1343.1816 1347.0789 1353.9408 1357.9652 1358.3489 1370.0586 1382.7860 1392.7289 1432.4929 1443.6088 1449.8943 1459.4934 1460.2054 1462.5114 1463.9647 1464.4917 1466.2542 1471.0069 1476.1522 1476.9328 1478.3352 1481.5318 1486.2952 1488.7460 1663.2886 1665.5641 1755.4929 2950.4739 2951.1901 2952.1282 2953.7158 2955.7198 2961.2580 2965.2801 2966.8630 2969.2731 2973.7868 2984.1698 2988.4951 2993.8060 2999.9833 3002.8174 3010.2083 3011.9193 3023.9627 3030.1712 3031.0704 3035.1788 3036.4974 3043.7680 3069.6194 3071.4969 3073.9311 3085.3653 3094.9758 3097.5577 3102.3415 3162.2787 3511.4273 3516.4912 4.6852 4.6160 3.0898 2.0204 6.6054 8.0900 1.9410 2.9127 4.5017 2.6030 5.3241 1.8837 5.2293 2.4815 3.9575 1.9531 3.5648 2.9967 2.2637 2.1097 2.9095 3.9917 4.5203 1.1259 2.9195 4.3528 4.5132 3.6462 3.2960 3.7587 3.2702 3.1135 3.1107 3.6554 2.9593 3.3796 2.0849 2.2238 4.0492 3.9985 3.8440 2.3012 1.9380 1.3441 3.6679 4.4926 1.0584 1.0738 1.0993 1.1360 2.8582 1.1896 1.2465 2.3540 1.4814 2.6206 3.5080 1.9034 2.9889 1.3047 3.0559 2.7757 1.6315 2.1504 3.2030 4.1828 3.2001 2.5074 1.2159 3.5391 2.6718 3.0019 2.6474 2.3649 2.6813 2.6206 2.1576 2.3784 1.8647 2.9515 2.1511 1.8506 1.8485 1.4260 1.1797 1.2721 1.2188 1.3672 1.2759 1.2008 1.2759 1.3161 1.3196 1.3575 1.0442 1.5658 1.1031 1.3374 1.1351 1.3161 1.1148 1.1277 1.3278 1.3406 1.3921 1.2609 1.4675 1.6136 1.6336 1.6093 1.7882 1.7786 1.2168 1.0981 1.0851 1.0821 1.0756 1.0733 1.0712 1.0662 1.0779 1.0776 1.0836 1.0812 1.0834 1.0440 1.0871 1.0921 1.0954 8.8322 9.1721 10.1553 1.0587 1.0587 1.0591 1.0590 1.0594 1.0593 1.0584 1.0589 1.0588 1.0364 1.0965 1.0976 1.0987 1.0928 1.0725 1.0961 1.1026 1.1048 1.0598 1.0645 1.1049 1.0602 1.1047 1.1007 1.1042 1.0992 1.0612 1.1036 1.1003 1.1036 1.1092 1.0650 1.0650 0.0003 0.0012 0.0012 0.0011 0.0064 0.0110 0.0031 0.0053 0.0096 0.0081 0.0217 0.0093 0.0294 0.0171 0.0356 0.0186 0.0357 0.0352 0.0310 0.0290 0.0534 0.0942 0.1256 0.0349 0.0972 0.1479 0.2079 0.1846 0.2040 0.2407 0.2617 0.2850 0.3246 0.4663 0.4028 0.4680 0.3174 0.3534 0.7003 0.7158 0.7670 0.5582 0.4763 0.3374 0.9627 1.3508 0.3247 0.3307 0.3428 0.3673 0.9646 0.4146 0.4837 0.9708 0.6452 1.1690 1.5921 0.8884 1.4463 0.6508 1.6169 1.5220 0.9120 1.2181 1.8427 2.4360 1.9483 1.5434 0.7546 2.2317 1.7083 1.9889 1.7742 1.5940 1.8288 1.7948 1.4850 1.6451 1.3136 2.1312 1.5967 1.3763 1.5211 1.2173 1.0125 1.0950 1.0675 1.2242 1.1501 1.0843 1.1917 1.2394 1.2688 1.3066 1.0091 1.5249 1.0766 1.3114 1.1153 1.3019 1.1038 1.1222 1.3479 1.3801 1.4625 1.3403 1.5690 1.7428 1.7749 1.7495 1.9777 2.0038 1.3906 1.3277 1.3324 1.3402 1.3499 1.3483 1.3500 1.3463 1.3620 1.3650 1.3814 1.3881 1.3924 1.3443 1.4059 1.4214 1.4304 14.3965 14.9914 18.4391 5.4303 5.4327 5.4383 5.4434 5.4532 5.4730 5.4831 5.4917 5.5000 5.3999 5.7533 5.7759 5.8019 5.7945 5.6975 5.8519 5.8931 5.9525 5.7334 5.7625 5.9972 5.7594 6.0300 6.1107 6.1374 6.1194 5.9519 6.2283 6.2201 6.2579 6.5351 7.7368 7.7590 0.0708 0.1731 0.2471 0.0751 0.7830 0.1408 0.0381 0.0674 0.4872 0.0585 1.1595 0.0819 3.4920 0.0958 1.8454 0.4501 2.2382 0.7342 0.1660 0.2373 2.0109 6.3557 7.6378 0.0059 9.2847 7.8631 0.5979 0.8830 6.4726 3.8074 2.9672 5.3381 34.8842 24.6361 0.2810 29.3305 21.3771 26.3725 30.5746 29.7824 73.0446 52.8221 110.1804 137.9925 76.4274 12.2422 20.7231 0.7154 4.4176 0.8294 22.8920 1.6737 1.0053 44.7145 1.5705 5.7054 27.4994 4.0925 19.2147 1.3232 32.9710 4.6079 0.8904 9.1591 19.4024 5.6392 25.0376 77.5160 3.7805 30.1814 125.9751 0.3453 68.7606 105.7857 66.3612 26.8040 1.2494 2.2301 5.9117 22.3247 10.4663 12.3524 0.2837 12.4744 9.4514 16.3749 3.1231 0.8120 9.7767 5.0018 0.9808 7.0875 7.7819 4.7487 1.3003 12.7790 0.9640 6.2879 1.7511 7.7763 0.1364 0.1570 7.0200 5.5900 4.9839 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