Gaussian 09 GINC-KIMIK2020 CBGUSER 000091695 EM64L-G09RevD.01 18-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 270.22009999999983 0 1 AuxInfo=1/0/N:10,11,12,20,21,22,16,17,18,19,9,3,5,6,4,7,8,13,15,14,2,1/E:(2,3)(4,5,6)(7,8)(9,10)(13,14)(16,17)/CRV:7.3,8.3,9.3,10.3,18.3,19.3/rA:55ONCCCCCCCCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s5;s1s6;s4;s4;s7;s8;s9;;s14;s13;s13;s15s16;s15s17;s14;s14;s14;s3;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29954.inp" -scrdir="/scratch/" chk=000091695.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 000091695 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 22 7 8 3 5 6 4 23 24 9 10 25 7 26 27 8 28 29 11 30 12 31 13 32 33 34 35 36 37 38 39 40 41 42 16 17 15 20 21 22 18 19 18 43 19 44 45 46 47 48 49 50 51 52 53 54 55 1.4315 1.4324 1.4618 1.4697 1.4693 1.5424 1.096 1.098 1.5455 1.5349 1.095 1.5322 1.0984 1.0931 1.5335 1.0967 1.0985 1.5238 1.0965 1.528 1.0964 1.5097 1.0989 1.0983 1.0945 1.0955 1.0952 1.0954 1.0942 1.0957 1.0952 1.0947 1.0941 1.3856 1.3859 1.4914 1.5602 1.5603 1.5648 1.395 1.3949 1.3948 1.0861 1.395 1.0862 1.0862 1.0844 1.0964 1.0956 1.0961 1.0964 1.0962 1.0955 1.0964 1.0964 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 5 2 2 2 4 4 23 3 3 3 9 9 10 2 2 2 7 7 26 2 2 2 8 8 28 1 1 1 5 5 11 1 1 1 6 6 12 4 4 4 13 13 32 4 4 4 34 34 35 7 7 7 37 37 38 8 8 8 40 40 41 9 9 16 15 15 15 20 20 21 14 14 18 13 13 18 13 13 19 15 15 16 15 15 17 14 14 14 47 47 48 14 14 14 50 50 51 14 14 14 53 53 54 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 5 6 6 4 23 24 23 24 24 9 10 25 10 25 25 7 26 27 26 27 27 8 28 29 28 29 29 5 11 30 11 30 30 6 12 31 12 31 31 13 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 16 17 17 20 21 22 21 22 22 18 19 19 18 43 43 19 44 44 16 45 45 17 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 113.547 110.7308 110.7354 109.5 112.0682 109.8349 109.26 110.184 108.4412 106.9021 111.2568 111.3451 110.981 108.9655 106.4816 107.6188 109.845 110.268 112.1261 110.1214 106.2945 108.097 110.8879 110.4025 109.8162 109.2582 108.8611 107.5381 110.5049 107.4826 109.3008 110.8904 110.6079 107.9606 110.4471 111.5177 105.8278 113.4642 107.9608 107.2138 114.0769 109.8602 110.3772 107.5666 109.7559 104.7538 111.6585 110.7917 111.1124 107.0304 108.1429 107.9276 110.3327 111.3799 111.0218 108.5754 106.63 108.7497 110.2792 110.7016 112.4062 108.6081 106.8914 107.7968 119.3398 119.3416 121.3186 111.2603 111.2678 115.411 107.5407 105.4265 105.4141 120.0241 119.9819 119.994 119.3429 121.3144 119.3405 119.341 121.1696 119.4892 120.0068 121.5322 118.4609 119.9967 123.0756 116.9277 110.7852 111.9309 111.3365 107.5534 107.8869 107.1459 110.7928 111.3398 111.9316 107.8795 107.5539 107.1404 111.5013 111.4977 111.0969 108.5848 106.9698 106.9701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 23 23 23 24 24 24 3 3 3 10 10 10 25 25 25 3 3 3 9 9 9 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 1 1 1 5 5 5 30 30 30 1 1 1 6 6 6 31 31 31 4 4 32 32 33 33 9 9 17 17 9 9 16 16 20 20 21 21 22 22 15 15 15 21 21 21 22 22 22 15 15 15 20 20 20 22 22 22 15 15 15 20 20 20 21 21 21 14 14 19 19 14 14 18 18 13 13 43 43 13 13 44 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 8 8 8 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 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 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 5 11 30 6 12 31 4 23 24 4 23 24 7 26 27 7 26 27 8 28 29 8 28 29 9 10 25 9 10 25 9 10 25 13 32 33 13 32 33 13 32 33 34 35 36 34 35 36 34 35 36 1 11 30 1 11 30 1 11 30 1 12 31 1 12 31 1 12 31 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 16 17 16 17 16 17 18 43 18 43 19 44 19 44 18 19 18 19 18 19 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 16 45 16 45 17 46 17 46 15 45 15 45 15 46 15 46 56.1209 177.2473 -65.8258 -54.7464 72.3949 -171.3468 62.0034 -60.8185 -177.7826 -176.3336 60.8444 -56.1197 -179.1194 59.3372 -61.1666 58.4942 -63.0492 176.4469 179.8684 58.63 -59.7797 -57.7479 -178.9863 62.604 -179.514 58.7215 -61.1406 -56.8899 -178.6545 61.4835 59.7966 -61.968 178.17 79.7838 -159.3602 -44.3351 -157.0779 -36.2219 78.8032 -41.2641 79.5918 -165.3831 -61.4876 179.3124 59.3416 175.427 56.2269 -63.7438 60.3462 -58.8539 -178.8246 -57.2591 -176.3399 63.915 64.372 -54.7087 -174.4539 -178.7715 62.1477 -57.5975 55.0757 -70.9803 170.3439 176.9855 50.9295 -67.7463 -65.8422 168.1018 49.4261 58.5347 179.1917 -59.4591 179.4188 -59.9242 61.425 -59.2652 61.3918 -177.259 51.0164 171.2345 -68.1532 176.5025 -63.2794 57.3329 -64.3926 55.8254 176.4377 -90.0385 90.0019 147.8371 -32.1225 34.4133 -145.5462 -179.9516 -0.4841 0.0071 179.4746 179.96 -0.2029 0.0013 179.8384 59.9981 -120.0065 -59.9009 120.0945 -179.9461 0.0493 58.3325 -61.7057 178.3961 -179.5824 60.3793 -59.5189 -67.4719 172.4898 52.5916 -58.311 -178.3724 61.7336 179.6086 59.5472 -60.3468 67.4897 -52.5718 -172.4657 60.7513 -60.8037 179.9748 -176.0503 62.3948 -56.8268 -62.4475 175.9976 56.776 -179.9901 0.1047 0.0145 -179.8907 179.9986 0.0497 -0.006 -179.9549 -0.015 179.8931 -179.4931 0.415 -0.0019 179.9501 -179.8417 0.1102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 322 330 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 55 55 55 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= 19701 NPrTT= 97581 LenC2= 16518 LenP2D= 50399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.09D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00227 0.00237 0.00248 0.00279 0.00297 0.00373 0.00386 0.00458 0.00593 0.00741 0.00896 0.01017 0.01430 0.01586 0.01648 0.02120 0.02153 0.02162 0.02190 0.02206 0.02216 0.02265 0.02329 0.03426 0.03565 0.03867 0.04056 0.04269 0.04454 0.04582 0.04786 0.04926 0.05074 0.05148 0.05253 0.05292 0.05346 0.05384 0.05400 0.05416 0.05478 0.05507 0.05509 0.05570 0.05575 0.05623 0.05644 0.05648 0.05724 0.05731 0.05894 0.05931 0.06352 0.07136 0.07971 0.08777 0.09004 0.09105 0.09205 0.09709 0.09905 0.12955 0.13094 0.13822 0.14550 0.15093 0.15154 0.15673 0.15830 0.15894 0.15985 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16014 0.16025 0.16048 0.16064 0.16188 0.16264 0.16556 0.16630 0.17387 0.18592 0.19688 0.20157 0.22008 0.22231 0.22807 0.22940 0.24625 0.25538 0.25988 0.26320 0.26771 0.27319 0.27581 0.27875 0.28975 0.29292 0.29478 0.29740 0.30031 0.30481 0.32593 0.33622 0.33817 0.33862 0.33889 0.33908 0.33963 0.34027 0.34059 0.34081 0.34084 0.34085 0.34095 0.34101 0.34116 0.34130 0.34134 0.34163 0.34181 0.34185 0.34190 0.34209 0.34218 0.34261 0.34266 0.34298 0.34322 0.34332 0.34401 0.34469 0.34754 0.35133 0.35245 0.35256 0.35415 0.35631 0.36263 0.39335 0.39813 0.42440 0.43540 0.46427 0.46608 0.47870 0.49804 RFO step: Lambda=-8.04598555D-08. 1 2 3 0.00171864 0.00000136 0.00000000 0.00000090 0.00000022 0.00000022 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 2.80101 2.80496 2.80712 2.80599 2.80415 2.92789 2.11203 2.09593 2.95135 2.91795 2.09728 2.91411 2.11912 2.08898 2.91985 2.09038 2.11644 2.88994 2.09978 2.91204 2.08951 2.87741 2.09452 2.09553 2.08627 2.09030 2.09369 2.08504 2.08915 2.08739 2.08630 2.09032 2.08477 2.68056 2.67758 2.92498 2.94611 2.94544 2.92955 2.68645 2.68112 2.66522 2.07411 2.67028 2.07506 2.07252 2.06805 2.08899 2.08751 2.09108 2.08896 2.09092 2.08764 2.08954 2.08979 2.08911 1.97017 1.97454 1.97011 1.91344 1.97837 1.94205 1.87852 1.91097 1.88247 1.86686 1.93058 1.93519 1.89476 1.93404 1.87515 1.89227 1.92802 1.94162 1.90906 1.89902 1.90414 1.88104 1.92955 1.90103 1.94680 1.90808 1.89208 1.88549 1.92420 1.84740 1.90399 1.97125 1.89064 1.92555 1.91303 1.95614 1.79637 1.97543 1.90080 1.91303 1.99731 1.87737 1.89388 1.91138 1.91982 1.85863 1.92063 1.94456 1.93210 1.89917 1.88536 1.88043 1.92134 1.93410 1.92726 1.89480 1.88711 1.89820 1.91944 1.92197 1.93979 1.88863 1.90857 1.88439 2.12713 2.10788 2.04816 1.90599 1.91190 1.96105 1.90611 1.88952 1.88852 2.09445 2.14636 2.04237 2.11601 2.08148 2.08568 2.11897 2.08216 2.08202 2.12205 2.08982 2.07132 2.11878 2.09401 2.07038 1.93377 1.94736 1.92470 1.88180 1.89023 1.88405 1.93441 1.92348 1.95001 1.89056 1.88125 1.88211 1.94945 1.95046 1.91227 1.89150 1.87937 1.87806 0.95675 3.09401 -1.11733 -0.95955 1.24911 -2.98004 1.37893 -0.78392 -2.82401 -2.71861 1.40172 -0.63837 -3.02898 1.14322 -0.93281 1.03833 -1.07266 3.13449 3.01627 0.91938 -1.16020 -1.04854 3.13775 1.05817 -3.00556 1.12475 -0.95219 -0.82584 -2.97872 1.22752 1.19965 -0.95322 -3.03017 1.19804 -2.95729 -0.95305 -2.93160 -0.80374 1.20049 -0.86731 1.26055 -3.01841 -0.89804 -3.00618 1.18479 -3.04893 1.12612 -0.96609 1.18039 -0.92774 -3.01995 -0.98381 -3.04644 1.09840 1.15235 -0.91028 -3.04862 -3.08293 1.13762 -1.00072 0.99740 -1.20029 2.95044 3.09006 0.89237 -1.24008 -1.14161 2.94388 0.81143 1.01278 3.10910 -1.06963 3.11975 -1.06712 1.03734 -1.04472 1.05159 -3.12713 0.80251 2.88230 -1.31351 2.97698 -1.22642 0.86095 -1.18060 0.89919 2.98656 -1.86297 1.27195 2.31106 -0.83720 0.27409 -2.87417 3.12830 -0.01714 -0.00683 3.13091 -3.12832 0.02230 0.00689 -3.12567 1.06271 -2.07768 -1.02410 2.11869 -3.12367 0.01912 1.06381 -1.03313 -3.12679 -3.12899 1.05726 -1.03641 -1.07642 3.10983 1.01617 -1.06320 3.12737 1.03524 3.13325 1.04064 -1.05149 1.08004 -1.01257 -3.10470 1.06121 -1.06115 -3.14106 -3.11565 1.04517 -1.03474 -1.05183 3.10899 1.02908 -3.13683 0.00707 0.00364 -3.13565 3.13684 -0.01122 -0.00359 3.13154 0.00163 3.14095 -3.13610 0.00321 -0.00173 -3.13694 3.13083 -0.00438 0.00004 0.00007 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 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0.00044 0.00016 0.00023 0.00038 0.00011 0.00023 0.00029 0.00032 0.00025 0.00031 0.00034 0.00033 0.00039 0.00042 -0.00070 -0.00071 -0.00062 -0.00086 -0.00087 -0.00078 -0.00066 -0.00066 -0.00057 0.00057 0.00049 0.00070 0.00063 0.00051 0.00044 -0.00004 -0.00001 0.00002 0.00006 0.00004 0.00014 -0.00003 0.00007 -0.00039 -0.00043 -0.00042 -0.00047 -0.00041 -0.00045 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00002 -0.00003 -0.00006 -0.00004 -0.00012 -0.00008 -0.00012 -0.00014 -0.00010 -0.00014 -0.00008 -0.00004 -0.00008 0.00015 0.00009 0.00008 0.00016 0.00009 0.00009 0.00014 0.00007 0.00006 -0.00003 -0.00001 0.00001 0.00003 0.00003 0.00008 -0.00001 0.00004 -0.00002 -0.00004 -0.00005 -0.00007 0.00002 -0.00003 -0.00008 -0.00012 0.00006 0.00014 -0.00001 -0.00009 -0.00008 0.00006 0.00001 0.00000 0.00011 0.00002 -0.00002 0.00001 0.00000 0.00004 -0.00005 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 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0.00006 -0.00003 -0.00011 -0.00003 0.00000 -0.00012 0.00011 0.00002 0.00001 -0.00002 0.00005 -0.00009 -0.00011 0.00005 0.00003 0.00007 -0.00024 -0.00017 -0.00007 0.00020 0.00007 0.00019 0.00003 -0.00028 -0.00015 0.00014 0.00017 0.00009 0.00006 0.00000 -0.00004 -0.00007 0.00005 0.00000 0.00005 0.00008 -0.00009 0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00006 -0.00004 -0.00005 0.00003 0.00002 -0.00003 0.00001 0.00009 -0.00004 -0.00003 0.00005 -0.00003 -0.00003 0.00001 -0.00006 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00006 -0.00003 0.00000 0.00007 0.00002 -0.00001 -0.00003 -0.00006 -0.00001 0.00008 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00007 0.00001 0.00026 0.00029 0.00027 -0.00052 -0.00057 -0.00047 -0.00057 -0.00073 -0.00069 -0.00045 -0.00061 -0.00057 -0.00026 -0.00030 -0.00032 -0.00030 -0.00034 -0.00036 -0.00023 -0.00018 -0.00014 -0.00010 -0.00005 -0.00001 0.00040 0.00063 0.00036 0.00046 0.00069 0.00042 0.00055 0.00078 0.00051 0.00031 0.00030 0.00019 0.00026 0.00026 0.00014 0.00006 0.00005 -0.00007 0.00062 0.00066 0.00069 0.00055 0.00059 0.00062 0.00097 0.00101 0.00104 0.00013 0.00018 0.00004 0.00020 0.00025 0.00011 0.00008 0.00013 -0.00001 0.00049 0.00076 0.00033 0.00036 0.00063 0.00019 0.00035 0.00062 0.00019 0.00062 0.00070 0.00068 0.00065 0.00074 0.00071 0.00077 0.00085 0.00083 -0.00062 -0.00067 -0.00058 -0.00092 -0.00097 -0.00088 -0.00056 -0.00061 -0.00051 0.00237 0.00221 0.00261 0.00245 0.00232 0.00216 -0.00028 -0.00025 -0.00013 -0.00009 0.00012 0.00031 -0.00003 0.00015 -0.00017 -0.00037 -0.00026 -0.00046 -0.00016 -0.00037 -0.00038 -0.00042 -0.00040 -0.00035 -0.00039 -0.00037 -0.00038 -0.00042 -0.00040 -0.00026 -0.00025 -0.00029 -0.00038 -0.00037 -0.00041 -0.00035 -0.00034 -0.00038 0.00125 0.00121 0.00118 0.00132 0.00129 0.00125 0.00134 0.00131 0.00127 -0.00024 -0.00001 -0.00005 0.00019 0.00009 0.00027 -0.00011 0.00007 0.00017 -0.00007 0.00013 -0.00010 0.00015 -0.00002 -0.00003 -0.00020 2.80120 2.80539 2.80716 2.80594 2.80415 2.92774 2.11199 2.09593 2.95156 2.91804 2.09726 2.91406 2.11908 2.08898 2.91972 2.09038 2.11642 2.88995 2.09973 2.91191 2.08950 2.87729 2.09451 2.09549 2.08626 2.09028 2.09369 2.08504 2.08915 2.08738 2.08630 2.09031 2.08478 2.68056 2.67756 2.92506 2.94611 2.94539 2.92952 2.68643 2.68107 2.66522 2.07410 2.67030 2.07505 2.07250 2.06804 2.08898 2.08750 2.09108 2.08896 2.09094 2.08764 2.08953 2.08978 2.08911 1.96989 1.97462 1.97005 1.91351 1.97834 1.94202 1.87843 1.91112 1.88244 1.86689 1.93081 1.93520 1.89499 1.93372 1.87490 1.89237 1.92808 1.94167 1.90913 1.89900 1.90403 1.88101 1.92956 1.90091 1.94691 1.90810 1.89210 1.88547 1.92425 1.84731 1.90388 1.97130 1.89066 1.92562 1.91279 1.95596 1.79631 1.97562 1.90087 1.91322 1.99733 1.87709 1.89373 1.91152 1.91999 1.85872 1.92069 1.94456 1.93206 1.89911 1.88541 1.88043 1.92139 1.93419 1.92717 1.89480 1.88709 1.89818 1.91941 1.92199 1.93985 1.88860 1.90852 1.88442 2.12715 2.10785 2.04817 1.90608 1.91186 1.96102 1.90616 1.88949 1.88848 2.09446 2.14631 2.04242 2.11600 2.08148 2.08569 2.11897 2.08215 2.08202 2.12203 2.08984 2.07132 2.11875 2.09407 2.07035 1.93378 1.94743 1.92472 1.88180 1.89020 1.88399 1.93440 1.92355 1.95001 1.89052 1.88123 1.88211 1.94944 1.95046 1.91230 1.89153 1.87930 1.87807 0.95702 3.09431 -1.11706 -0.96007 1.24854 -2.98051 1.37836 -0.78465 -2.82469 -2.71907 1.40111 -0.63894 -3.02924 1.14292 -0.93313 1.03803 -1.07300 3.13413 3.01604 0.91920 -1.16034 -1.04865 3.13770 1.05816 -3.00516 1.12538 -0.95183 -0.82538 -2.97803 1.22795 1.20020 -0.95244 -3.02965 1.19835 -2.95699 -0.95287 -2.93134 -0.80349 1.20063 -0.86726 1.26060 -3.01847 -0.89742 -3.00551 1.18549 -3.04838 1.12671 -0.96548 1.18137 -0.92673 -3.01891 -0.98368 -3.04627 1.09844 1.15255 -0.91003 -3.04851 -3.08285 1.13776 -1.00072 0.99789 -1.19953 2.95078 3.09042 0.89300 -1.23988 -1.14126 2.94450 0.81162 1.01340 3.10980 -1.06895 3.12040 -1.06639 1.03805 -1.04395 1.05245 -3.12630 0.80189 2.88163 -1.31409 2.97606 -1.22739 0.86008 -1.18116 0.89858 2.98605 -1.86060 1.27416 2.31367 -0.83475 0.27641 -2.87201 3.12802 -0.01739 -0.00696 3.13082 -3.12820 0.02261 0.00686 -3.12552 1.06254 -2.07806 -1.02435 2.11823 -3.12383 0.01875 1.06343 -1.03355 -3.12719 -3.12934 1.05687 -1.03678 -1.07680 3.10941 1.01576 -1.06347 3.12712 1.03495 3.13287 1.04027 -1.05190 1.07969 -1.01290 -3.10508 1.06246 -1.05994 -3.13989 -3.11433 1.04646 -1.03349 -1.05049 3.11030 1.03035 -3.13707 0.00706 0.00359 -3.13546 3.13693 -0.01095 -0.00370 3.13161 0.00180 3.14088 -3.13597 0.00311 -0.00158 -3.13696 3.13080 -0.00458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000009 0.006809 0.001719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.181648e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 22 7 8 3 5 6 4 23 24 9 10 25 7 26 27 8 28 29 11 30 12 31 13 32 33 34 35 36 37 38 39 40 41 42 16 17 15 20 21 22 18 19 18 43 19 44 45 46 47 48 49 50 51 52 53 54 55 1.4822 1.4843 1.4855 1.4849 1.4839 1.5494 1.1176 1.1091 1.5618 1.5441 1.1098 1.5421 1.1214 1.1054 1.5451 1.1062 1.12 1.5293 1.1112 1.541 1.1057 1.5227 1.1084 1.1089 1.104 1.1061 1.1079 1.1034 1.1055 1.1046 1.104 1.1061 1.1032 1.4185 1.4169 1.5478 1.559 1.5587 1.5503 1.4216 1.4188 1.4104 1.0976 1.413 1.0981 1.0967 1.0944 1.1054 1.1047 1.1066 1.1054 1.1065 1.1047 1.1057 1.1059 1.1055 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 3 3 5 2 2 2 4 4 23 3 3 3 9 9 10 2 2 2 7 7 26 2 2 2 8 8 28 1 1 1 5 5 11 1 1 1 6 6 12 4 4 4 13 13 32 4 4 4 34 34 35 7 7 7 37 37 38 8 8 8 40 40 41 9 9 16 15 15 15 20 20 21 14 14 18 13 13 18 13 13 19 15 15 16 15 15 17 14 14 14 47 47 48 14 14 14 50 50 51 14 14 14 53 53 54 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 5 6 6 4 23 24 23 24 24 9 10 25 10 25 25 7 26 27 26 27 27 8 28 29 28 29 29 5 11 30 11 30 30 6 12 31 12 31 31 13 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 16 17 17 20 21 22 21 22 22 18 19 19 18 43 43 19 44 44 16 45 45 17 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 112.8824 113.1327 112.8791 109.6322 113.352 111.2711 107.6314 109.4908 107.8577 106.9634 110.6142 110.8781 108.5616 110.8121 107.4383 108.4193 110.4675 111.2469 109.3812 108.8059 109.0992 107.7756 110.5553 108.9213 111.5436 109.3252 108.4085 108.0305 110.2483 105.8482 109.0908 112.9442 108.3257 110.3257 109.6083 112.0785 102.9246 113.1836 108.9078 109.6085 114.4372 107.5652 108.5114 109.5141 109.9978 106.4917 110.0439 111.4151 110.7013 108.8146 108.0235 107.7408 110.0849 110.816 110.424 108.5638 108.1235 108.7589 109.9758 110.1208 111.1416 108.2108 109.3531 107.9674 121.8754 120.7727 117.3508 109.205 109.5438 112.3601 109.2122 108.2614 108.204 120.0033 122.9775 117.0192 121.2386 119.2603 119.5007 121.4082 119.299 119.2908 121.5846 119.7376 118.6777 121.397 119.9782 118.6238 110.7971 111.5757 110.2773 107.8193 108.3021 107.9482 110.8334 110.207 111.7274 108.3211 107.7877 107.8372 111.695 111.753 109.5653 108.3748 107.6798 107.6048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 7 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 23 23 23 24 24 24 3 3 3 10 10 10 25 25 25 3 3 3 9 9 9 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 1 1 1 5 5 5 30 30 30 1 1 1 6 6 6 31 31 31 4 4 32 32 33 33 9 9 17 17 9 9 16 16 20 20 21 21 22 22 15 15 15 21 21 21 22 22 22 15 15 15 20 20 20 22 22 22 15 15 15 20 20 20 21 21 21 14 14 19 19 14 14 18 18 13 13 43 43 13 13 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 7 7 7 8 8 8 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 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 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 5 11 30 6 12 31 4 23 24 4 23 24 7 26 27 7 26 27 8 28 29 8 28 29 9 10 25 9 10 25 9 10 25 13 32 33 13 32 33 13 32 33 34 35 36 34 35 36 34 35 36 1 11 30 1 11 30 1 11 30 1 12 31 1 12 31 1 12 31 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 16 17 16 17 16 17 18 43 18 43 19 44 19 44 18 19 18 19 18 19 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 16 45 16 45 17 46 17 46 15 45 15 45 15 46 15 54.8179 177.2738 -64.0181 -54.9785 71.5688 -170.744 79.0071 -44.9155 -161.8037 -155.7649 80.3125 -36.5757 -173.5475 65.5017 -53.4461 59.4917 -61.459 179.5932 172.8194 52.6763 -66.4746 -60.0771 179.7798 60.6289 -172.2057 64.4435 -54.5565 -47.3173 -170.6681 70.332 68.735 -54.6158 -173.6157 68.6426 -169.4401 -54.606 -167.9684 -46.0512 68.783 -49.6933 72.224 -172.9419 -51.4541 -172.2412 67.8837 -174.6909 64.522 -55.3531 67.6316 -53.1555 -173.0306 -56.3682 -174.5482 62.9339 66.0248 -52.1552 -174.6731 -176.6388 65.1811 -57.3368 57.1469 -68.7716 169.048 177.0476 51.1291 -71.0513 -65.4096 168.6719 46.4915 58.0282 178.1381 -61.2851 178.7484 -61.1417 59.4351 -59.8582 60.2517 -179.1715 45.9805 165.1437 -75.2587 170.5682 -70.2685 49.3291 -67.6434 51.5199 171.1174 -106.7401 72.8776 132.4143 -47.9681 15.7043 -164.678 179.2385 -0.982 -0.3916 179.3878 -179.2398 1.2777 0.3947 -179.0879 60.8888 -119.0424 -58.6765 121.3922 -178.9731 1.0957 60.9517 -59.1938 -179.152 -179.2782 60.5763 -59.3819 -61.6742 178.1803 58.2221 -60.917 179.1853 59.3149 179.5221 59.6244 -60.246 61.8819 -58.0157 -177.8861 60.8031 -60.7995 -179.9697 -178.5136 59.8838 -59.2864 -60.2654 178.1319 58.9618 -179.727 0.405 0.2083 -179.6597 179.7277 -0.6428 -0.2055 179.424 0.0936 179.963 -179.6853 0.184 -0.099 -179.7334 179.3836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22009999999983 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-0.01658 -0.12388 0.07557 0.01746 0.00553 -0.04893 -0.01966 0.04977 0.03792 0.03032 -0.02112 0.00049 -0.01260 0.00981 -0.01304 -0.00088 -0.00190 0.00129 -0.00068 0.00192 0.00493 -0.00507 0.27884 -0.25307 0.14783 -0.12685 -0.04330 -0.10120 0.06488 -0.00615 0.05207 -0.06520 -0.16298 0.17505 -0.34105 0.11879 0.41241 -0.65139 0.06214 0.23260 -0.26425 0.01448 0.84848 -0.34551 0.05448 -0.03256 0.17205 -0.13726 -0.01376 -0.12766 0.38357 -0.04449 -0.33490 -0.24605 -0.04707 0.20862 -0.18889 -0.01187 -0.06851 -0.62568 0.48409 0.18422 -0.05099 0.06312 0.64201 0.90468 0.10381 -0.91394 0.01862 0.47503 -0.03333 0.55789 -0.19149 -0.05565 -0.14323 -0.30424 -0.19914 0.24867 0.41179 0.22485 0.27976 0.00514 0.01717 0.26448 0.35190 0.15335 0.05754 -0.23865 -0.10804 -0.34410 -0.35608 -0.03492 -0.25479 0.36955 -0.56116 0.02880 0.16189 0.08205 0.12053 -0.02260 -0.17121 -0.19464 -0.10830 0.09845 -0.25080 0.11834 -0.48398 0.20423 -0.11373 -0.07594 -0.73751 0.40834 0.00974 -0.17611 -0.13373 0.23614 -0.06341 -0.23136 -1.14069 -0.42463 -0.60062 0.82634 -0.15083 0.17793 0.13007 0.03470 -0.31393 -0.24386 -0.55311 0.09781 -0.47165 0.16972 -0.25366 -0.54229 0.04277 -0.43969 0.13429 0.22388 0.38362 0.07543 0.49541 0.65777 -0.26456 0.02289 -0.15713 0.00731 0.33771 0.19492 0.13384 -0.00054 0.06450 -0.06769 -1.35359 0.35198 -0.11119 0.28811 0.51082 -0.09239 -0.13584 -0.18442 0.36416 0.18362 -1.37014 0.69556 0.04352 -0.21095 0.13389 -0.02246 -0.14095 0.13858 -0.15656 -0.15894 0.05691 -0.01805 -0.09145 -1.77889 -0.80649 -0.53250 0.56634 1.09067 -0.67574 0.05976 -0.62867 0.03994 -0.08115 0.17468 -0.06481 0.12065 -0.01009 0.72216 0.30486 -0.36294 0.47621 -0.94569 -0.13056 -0.88815 0.29291 -0.15104 -0.03674 -0.01958 -0.02287 -0.00712 -0.05117 0.00933 0.02049 -0.02179 0.03838 -0.06941 0.00423 -0.10514 0.01477 -0.04276 0.03208 0.02003 0.01191 0.00584 0.01438 -0.02129 -0.06983 0.05260 -0.00364 -0.00034 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1.1379 0.7535 0.1272 1.3707 -140.7213 -142.2352 -128.0982 -8.9680 -2.8105 0.1901 -3.7030 -5.2170 8.9200 -8.9680 -2.8105 0.1901 50.1378 19.5561 8.2128 24.3237 6.8943 4.9272 -13.2963 5.0798 -1.4726 -11.8162 -11792.1045 -2154.7698 -1107.5272 -141.2478 -98.9882 38.1464 7.7598 -41.3019 -15.7605 -2445.3734 -2068.7877 -528.8418 -1.0101 -11.8252 50.9033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:10,11,12,20,21,22,16,17,18,19,9,3,5,6,4,7,8,13,15,14,2,1/E:(2,3)(4,5,6)(7,8)(9,10)(13,14)(16,17)/CRV:7.3,8.3,9.3,10.3,18.3,19.3/rA:55ONCCCCCCCCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s5;s1s6;s4;s4;s7;s8;s9;;s14;s13;s13;s15s16;s15s17;s14;s14;s14;s3;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4542195 0.1139890 0.1020390 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= 273 273 273 273 273 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 19701 NPrTT= 97581 LenC2= 16553 LenP2D= 50329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.74D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 273 274 274 274 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -910.097748772688 -910.277001932184 -0.179253159495 -910.610224399403 -0.333222467219 -910.611396867341 -0.001172467938 -910.617656873328 -0.006260005987 -910.617855581112 -0.000198707784 -910.617879714611 -0.000024133499 -910.617884122071 -0.000004407460 -910.618099602785 -0.000215480715 -910.618100402649 -0.000000799863 -910.618100347703 0.000000054945 -910.618100512864 -0.000000165160 -910.618100517073 -0.000000004210 -910.618100517600 -0.000000000527 -910.618100517665 -0.000000000065 -910.618100517673 -0.000000000008 -910.618100518 16 9.070413955185e+02 -5.811529922536e+03 2.146205132987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289649. IVT= 267480 IEndB= 267480 NGot= 939524096 MDV= 97054256 LenX= 97054256 LenY= 96972019 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.47692919e-01 2.96436540e-01 5.00290082e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007484707 -0.029610973 0.003579449 -0.004569275 0.007308073 -0.003582889 0.001912124 0.009728716 -0.010184317 0.000469904 0.012834444 0.002707804 -0.014974480 0.002455183 -0.005965065 -0.005783627 0.001958436 -0.002044636 0.013285895 -0.004809991 -0.015980559 -0.005838410 0.014023991 0.014768238 0.005241194 0.003174246 0.000615774 -0.003329365 -0.002298883 -0.003169998 -0.003354830 -0.005095200 0.002230389 -0.003193717 0.003898614 -0.003918516 -0.029203057 0.024245082 0.000697086 0.038501923 -0.030101245 0.001695298 0.011723429 -0.006801883 -0.007739781 0.007855424 -0.010422039 0.013267723 0.007146502 -0.003775084 -0.009056120 -0.006373279 0.000801873 0.010636995 -0.004804657 0.006580128 -0.011437435 -0.004129981 0.003508203 0.000601684 -0.004530175 0.002731187 0.000476162 -0.008165154 0.005276210 0.002948855 0.012231015 -0.009165444 0.005061041 -0.002654288 0.005158540 0.004091691 0.001809657 -0.006886969 -0.003355454 0.007797171 -0.011820770 0.002889918 0.003989891 0.006086353 -0.002825710 -0.000353952 0.005708086 0.002589118 0.007165442 -0.010793605 0.007003244 -0.002251788 0.010546744 -0.003124510 -0.000221715 -0.006637184 0.003759990 -0.002849417 0.003235632 -0.005964935 -0.003487015 0.001867981 0.006681949 -0.006481374 -0.002847345 0.001038983 0.004330352 0.003739593 -0.004844563 -0.002188591 0.004729875 0.004979749 -0.005515639 -0.001293453 -0.001952931 0.002645139 0.002967383 -0.005457233 0.004807260 -0.003074134 0.003031017 -0.005127630 -0.004562705 0.000566346 -0.002000111 0.003728337 0.005426529 0.003996059 0.005130035 -0.003009568 -0.004551769 0.003132167 0.004183163 -0.003070244 0.004856384 -0.004711869 0.003918179 -0.004330180 0.004353152 0.006816065 -0.004278367 -0.002042023 -0.004268421 -0.001908177 -0.004255065 -0.003506885 0.000748556 0.005883737 0.006022112 -0.002278708 -0.000395307 0.001744548 0.005860952 -0.001616464 0.003954612 -0.004879660 -0.001320998 -0.003565658 0.000739547 0.005870412 0.001685227 0.005883545 -0.002631234 -0.003970895 -0.001492932 -0.005203449 0.002750982 -0.003479165 0.004155133 0.038501923 0.007817188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -910.638433072817 -910.638472930383 -0.000039857565 -910.638862941838 -0.000390011455 -910.638862572254 0.000000369584 -910.638864621718 -0.000002049464 -910.638864993433 -0.000000371715 -910.638865034537 -0.000000041103 -910.638865034588 -0.000000000052 -910.638865034760 -0.000000000172 -910.638865034820 -0.000000000060 -910.638865035 10 9.057066275009e+02 -5.774308557143e+03 2.128487514786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289649. IVT= 267480 IEndB= 267480 NGot= 939524096 MDV= 97054256 LenX= 97054256 LenY= 96972019 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.744821 -13.985775 -9.939679 -9.937683 -9.917570 -9.913858 -9.911373 -9.910981 -9.906336 -9.905693 -9.899711 -9.897804 -9.897137 -9.896801 -9.896611 -9.894512 -9.880994 -9.880259 -9.880207 -9.877890 -9.874763 -9.873600 -0.917630 -0.831779 -0.777622 -0.741664 -0.718827 -0.713929 -0.671560 -0.667936 -0.657084 -0.620948 -0.616871 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PT7494.600S 2017-06-18T23:20:13.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13243 0.85933 0.94615 0.92234 1.23626 1.11354 1.04984 0.40892 0.36561 0.23985 1.15939 0.83087 0.82693 0.76991 1.00601 1.02640 0.97947 0.18862 0.18420 0.13229 1.17435 0.81412 0.73099 0.64631 0.84526 0.88781 0.89325 0.10180 0.13033 0.12677 1.17436 0.81406 0.72700 0.55186 0.84911 0.86460 0.88732 0.00305 0.05426 0.12542 1.17433 0.81413 0.73274 0.62083 0.89603 0.85314 0.88678 0.11776 0.12551 0.13840 1.17434 0.81416 0.73262 0.61827 0.86956 0.92344 0.84047 0.08018 0.18234 0.12273 1.17445 0.81404 0.74408 0.52957 0.83689 0.91049 0.79291 0.07575 0.06519 0.04768 1.17448 0.81402 0.74558 0.54877 0.88728 0.81395 0.82995 0.07634 0.09322 0.08133 1.17427 0.81410 0.71952 0.71219 0.86145 0.88502 0.92540 0.08402 0.16057 0.25276 1.17425 0.81429 0.72438 0.69851 0.90597 0.88800 0.91017 0.20483 0.18190 0.22608 1.17422 0.81430 0.72522 0.69986 0.92746 0.88379 0.90711 0.23164 0.15874 0.20259 1.17423 0.81435 0.72585 0.68271 0.89896 0.90067 0.91567 0.19248 0.19319 0.21972 1.17441 0.81395 0.75522 0.40606 0.84484 0.81634 0.91599 0.00349 0.04688 -0.29453 1.17439 0.81396 0.72527 0.51477 0.85017 0.85062 0.86073 0.03876 0.03093 0.00022 1.17444 0.81390 0.75329 0.44040 0.83796 0.81631 0.91316 0.00230 0.05050 -0.28505 1.17439 0.81398 0.74888 0.56926 0.85597 0.83124 0.92545 0.18053 0.20869 0.16477 1.17438 0.81397 0.74750 0.56912 0.85551 0.83333 0.92611 0.17751 0.19429 0.14023 1.17437 0.81399 0.74951 0.55031 0.85585 0.83215 0.92910 0.16152 0.19227 0.14748 1.17437 0.81397 0.74771 0.58374 0.85415 0.82894 0.93332 0.13744 0.17683 0.17533 1.17429 0.81426 0.72604 0.69872 0.91604 0.87110 0.90759 0.21661 0.15603 0.21880 1.17429 0.81426 0.72596 0.69890 0.87804 0.91302 0.90409 0.16578 0.21394 0.21176 1.17426 0.81424 0.72378 0.71565 0.91183 0.91468 0.87601 0.23391 0.23576 0.14926 0.51326 0.27051 0.51528 0.29987 0.51867 0.26660 0.50850 0.30930 0.51575 0.28132 0.51507 0.28246 0.51102 0.29319 0.51684 0.28626 0.51884 0.27272 0.51180 0.27816 0.51341 0.28669 0.50749 0.24865 0.51181 0.27989 0.51078 0.28917 0.50893 0.25581 0.50888 0.29202 0.50860 0.26921 0.50876 0.25948 0.50953 0.28005 0.50888 0.25562 0.51705 0.25353 0.51681 0.25608 0.51808 0.25891 0.51918 0.23667 0.51071 0.26718 0.51319 0.27087 0.51103 0.28229 0.51064 0.26649 0.51104 0.28257 0.51324 0.27252 0.51152 0.27198 0.51165 0.27286 0.51137 0.27286 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 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.274265 -0.104091 -0.350995 -0.051054 -0.359646 -0.358124 0.008939 -0.064914 -0.589294 -0.728381 -0.724933 -0.717817 0.517348 0.140183 0.482814 -0.473173 -0.431951 -0.406552 -0.425796 -0.699462 -0.700049 -0.749378 0.216227 0.184849 0.214726 0.182196 0.202931 0.202472 0.195794 0.196899 0.208445 0.210043 0.199895 0.243867 0.208301 0.200044 0.235260 0.199102 0.222198 0.231762 0.210421 0.235498 0.229420 0.227109 0.223006 0.244150 0.222107 0.215935 0.206677 0.222873 0.206389 0.214241 0.216496 0.215491 0.215771 0.00000 5.19423590e-01 3.37377596e-01 8.14423304e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3202 0.8575 0.2070 1.5878 -141.5003 -141.9964 -128.5970 -11.0985 -2.5405 1.5610 -4.1357 -4.6318 8.7676 -11.0985 -2.5405 1.5610 50.2184 18.1665 9.0298 22.7925 8.9422 15.3338 -9.3673 6.2640 -0.5844 -8.4479 -11504.8741 -2482.6321 -1036.7309 -160.8104 -176.4247 61.8715 -100.2193 -81.3146 -107.1456 -2462.0653 -2007.1011 -570.3638 -27.0756 -29.1790 63.2178 0 -910.638865 7.583E-9 1.816E-5 -3.0748289,-3.4436342,6.5184631,-8.2514733,-1.8888278,1.1605435 C01 [X(C20H33N1O1)] 0.5194236 0.3373776 0.0814423 @ -0.000013204 -0.000074725 -0.000007614 -0.000008025 -0.000011330 0.000000937 0.000025087 0.000020314 -0.000004790 -0.000034960 -0.000057721 0.000009367 -0.000018575 0.000023011 0.000013010 0.000010794 -0.000023369 -0.000015765 0.000038317 0.000035636 -0.000022913 -0.000032299 0.000118770 0.000086089 0.000055518 0.000006467 -0.000000666 0.000001336 0.000028544 0.000000147 -0.000015199 0.000000629 0.000007360 0.000026006 -0.000006846 -0.000011882 -0.000000344 -0.000002372 -0.000006290 -0.000000265 -0.000009053 -0.000001695 -0.000024293 0.000014576 -0.000005601 0.000003530 0.000006764 -0.000006515 -0.000011900 -0.000008248 -0.000002782 -0.000003060 -0.000018081 -0.000006827 0.000024695 -0.000006583 0.000002298 0.000004512 -0.000002353 -0.000001565 -0.000005155 -0.000007906 -0.000012242 -0.000009370 -0.000015053 0.000002982 -0.000003980 0.000007786 0.000008009 0.000001496 0.000008536 -0.000007658 0.000018630 0.000008570 -0.000005102 -0.000006457 0.000007516 -0.000003769 -0.000002982 -0.000008761 -0.000001648 0.000003583 0.000014682 -0.000002916 -0.000006381 0.000014494 0.000014248 -0.000001891 -0.000002805 0.000021984 0.000001549 0.000012443 0.000010691 -0.000011796 -0.000003628 -0.000019477 -0.000001217 -0.000001105 -0.000021569 0.000007538 0.000004609 -0.000004638 0.000001530 -0.000005549 -0.000005890 0.000009396 0.000006687 -0.000011401 -0.000003567 -0.000000159 0.000012313 -0.000006015 -0.000008376 0.000011527 -0.000011377 0.000002663 0.000015001 0.000004021 0.000013338 0.000003735 0.000001297 0.000007743 0.000006310 0.000002753 0.000005081 -0.000001615 0.000005365 0.000002346 -0.000009731 0.000006050 -0.000005601 -0.000003916 0.000000329 0.000004562 -0.000008033 -0.000010120 -0.000012624 -0.000002729 -0.000002730 -0.000005217 0.000006386 0.000001396 -0.000007462 -0.000000362 -0.000007449 -0.000007669 0.000005198 0.000000961 -0.000012459 -0.000009235 0.000003437 -0.000006790 -0.000002174 0.000000508 -0.000003120 -0.000007822 0.000005574 -0.000020342 0.000000315 -0.000007829 -0.000007496 0.000001811 -0.000004766 -0.000012962 -0.000002888 270.22009999999983 AuxInfo=1/0/N:10,11,12,20,21,22,16,17,18,19,9,3,5,6,4,7,8,13,15,14,2,1/E:(2,3)(4,5,6)(7,8)(9,10)(13,14)(16,17)/CRV:7.3,8.3,9.3,10.3,18.3,19.3/rA:55ONCCCCCCCCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s5;s1s6;s4;s4;s7;s8;s9;;s14;s13;s13;s15s16;s15s17;s14;s14;s14;s3;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000091695 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C20H33NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:10,11,12,20,21,22,16,17,18,19,9,3,5,6,4,7,8,13,15,14,2,1/E:(2,3)(4,5,6)(7,8)(9,10)(13,14)(16,17)/CRV:7.3,8.3,9.3,10.3,18.3,19.3/rA:55ONCCCCCCCCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s5;s1s6;s4;s4;s7;s8;s9;;s14;s13;s13;s15s16;s15s17;s14;s14;s14;s3;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30867.inp" -scrdir="/scratch/" chk=000091695-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 000091695 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000586 0.000119 0.070134 0.023344 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.784010e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1829.4754947214 286 660 286 84 84 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 55 55 55 1.00e+00 60 F C20H33NO 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 0 270.22009999999983 AuxInfo=1/0/N:10,11,12,20,21,22,16,17,18,19,9,3,5,6,4,7,8,13,15,14,2,1/E:(2,3)(4,5,6)(7,8)(9,10)(13,14)(16,17)/CRV:7.3,8.3,9.3,10.3,18.3,19.3/rA:55ONCCCCCCCCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s5;s1s6;s4;s4;s7;s8;s9;;s14;s13;s13;s15s16;s15s17;s14;s14;s14;s3;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4542194 0.1139890 0.1020390 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= 19701 NPrTT= 97581 LenC2= 16553 LenP2D= 50329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.74D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 274 274 274 275 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -910.150744790356 -910.316957933722 -0.166213143366 -910.629782887970 -0.312824954247 -910.629821179485 -0.000038291515 -910.638550590829 -0.008729411344 -910.638801650680 -0.000251059852 -910.638825168443 -0.000023517762 -910.638831520739 -0.000006352296 -910.638743821738 0.000087699001 -910.638744354830 -0.000000533093 -910.638744338999 0.000000015832 -910.638744499863 -0.000000160865 -910.638744507859 -0.000000007996 -910.638744508394 -0.000000000534 -910.638744508468 -0.000000000075 -910.638744508458 0.000000000010 -910.638744508 16 9.057070859361e+02 -5.774309072401e+03 2.128487747235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290133. IVT= 267964 IEndB= 267964 NGot= 939524096 MDV= 97053772 LenX= 97053772 LenY= 96971535 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523256 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854038111. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 2.76D+02 7.33D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 5.12D+01 1.75D+00. 165 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 1.04D-01 3.08D-02. 165 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 1.89D-05 4.18D-04. 68 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 2.06D-09 4.26D-06. 3 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.21D-13 2.08D-08. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 2.07D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 733 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.814 30.876 210.204 1.077 -4.291 202.086 371.853 62.442 340.563 3.841 -10.293 389.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6309.900S 2017-06-18T23:46:51.000+02:00 -18.74480 -13.98578 -9.93968 -9.93768 -9.91756 -9.91386 -9.91137 -9.91099 -9.90633 -9.90569 -9.89971 -9.89780 -9.89714 -9.89680 -9.89660 -9.89449 -9.88100 -9.88025 -9.88020 -9.87788 -9.87477 -9.87360 -0.91762 -0.83179 -0.77762 -0.74166 -0.71882 -0.71393 -0.67156 -0.66793 -0.65708 -0.62095 -0.61687 -0.61382 -0.61194 -0.60399 -0.55945 -0.54341 -0.53901 -0.53082 -0.49739 -0.48763 -0.47768 -0.44377 -0.43712 -0.42267 -0.41487 -0.41314 -0.40484 -0.39992 -0.39207 -0.38796 -0.38679 -0.37783 -0.37191 -0.36512 -0.36429 -0.35295 -0.35033 -0.34586 -0.34406 -0.33760 -0.33367 -0.32424 -0.32298 -0.31874 -0.31603 -0.31499 -0.31321 -0.30855 -0.30080 -0.29621 -0.29257 -0.28877 -0.28625 -0.27986 -0.27626 -0.27296 -0.26937 -0.24039 -0.21952 -0.20468 -0.19348 -0.16075 -0.03370 -0.02756 0.06364 0.07526 0.08516 0.08851 0.08930 0.09203 0.10067 0.10165 0.10364 0.10958 0.11428 0.12002 0.12370 0.12401 0.12933 0.13103 0.13398 0.13924 0.14268 0.14619 0.14771 0.15230 0.15257 0.15695 0.16230 0.16711 0.16729 0.16933 0.17083 0.17596 0.17647 0.18114 0.18273 0.18630 0.19093 0.19407 0.19667 0.20278 0.20507 0.20780 0.21285 0.21403 0.21447 0.21954 0.22702 0.23179 0.23685 0.23950 0.24288 0.24595 0.25074 0.25695 0.26355 0.26917 0.28050 0.28226 0.28390 0.28900 0.29477 0.29825 0.30176 0.31075 0.31602 0.31795 0.32408 0.32932 0.33188 0.33881 0.34367 0.34843 0.35660 0.36176 0.36719 0.36880 0.37755 0.38078 0.38744 0.38834 0.39172 0.39598 0.40009 0.40451 0.41264 0.41801 0.42102 0.42347 0.42734 0.43570 0.44444 0.44688 0.45573 0.45923 0.46074 0.46668 0.47381 0.48237 0.49102 0.50223 0.50575 0.52659 0.54372 0.54563 0.54804 0.55834 0.56741 0.58821 0.59716 0.61029 0.64080 0.64435 0.66207 0.68845 0.70207 0.72259 0.73466 0.74403 0.77627 0.79612 0.81605 0.82588 0.85024 0.86164 0.86799 0.88744 0.89542 0.90692 0.92475 0.92579 0.94832 0.95427 0.96040 0.96579 0.97367 0.98902 1.00195 1.00878 1.01681 1.02159 1.03295 1.04324 1.05523 1.06652 1.07262 1.08532 1.09106 1.09269 1.10124 1.10528 1.11262 1.12861 1.13723 1.14354 1.14447 1.14938 1.15372 1.16792 1.16937 1.17549 1.18861 1.19642 1.21652 1.22358 1.25304 1.26133 1.26662 1.27393 1.28332 1.31728 1.34080 1.35070 1.36535 1.40372 1.44565 1.47191 1.51639 1.54315 1.58892 1.76210 22.35800 22.47173 22.53015 22.54736 22.55877 22.58688 22.59380 22.60446 22.63418 22.63892 22.64926 22.65018 22.66167 22.66682 22.67955 22.69549 22.69894 22.72007 22.74661 22.80598 31.56438 41.55887 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 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.274381 -0.104018 -0.351345 -0.050942 -0.359765 -0.358223 0.009105 -0.064728 -0.588972 -0.728446 -0.724938 -0.717889 0.517578 0.140322 0.482908 -0.473456 -0.431880 -0.406584 -0.425905 -0.699378 -0.700322 -0.749257 0.216267 0.184943 0.214691 0.182164 0.202969 0.202511 0.195757 0.196853 0.208473 0.209958 0.199787 0.243909 0.208297 0.200070 0.235250 0.199087 0.222187 0.231764 0.210444 0.235499 0.229461 0.227090 0.223000 0.244142 0.222105 0.215898 0.206632 0.222914 0.206410 0.214257 0.216483 0.215483 0.215762 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N C C C C C C C C C C C C C C C C C C C C -0.274381 -0.104018 0.049865 0.163749 0.025368 0.040045 0.205958 0.143744 -0.179226 -0.076170 -0.068414 -0.040181 0.517578 0.140322 0.482908 -0.243995 -0.204790 -0.183585 -0.181763 -0.054743 -0.056741 -0.101529 0.00000 -5.12367779e-01 3.56704713e-01 -1.85311443e-02 2.63813561e+02 3.08760344e+01 2.10203824e+02 1.07658878e+00 -4.29076419e+00 2.02085673e+02 -16.8296 -4.0873 -0.0006 -0.0003 0.0006 2.9012 6.1602 12.7103 20.3877 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.2330 12.0416 20.3236 46.0246 54.9765 68.4118 85.0452 101.6273 137.9447 155.2489 177.4436 191.4063 193.3431 201.6030 213.8761 218.8065 226.5125 248.4172 261.4066 266.4874 301.4677 306.6069 309.1769 320.9334 353.1972 354.8841 358.0989 364.0806 385.0041 406.0135 408.3091 419.4414 449.5218 456.9719 472.8017 486.8439 518.4678 525.5505 570.9140 638.9499 666.6358 674.1521 743.7965 754.1976 799.6129 818.2614 823.7986 838.0064 843.9764 848.7360 855.1717 891.5069 900.9375 905.9327 916.4877 918.0745 931.3281 937.2583 941.4153 951.3782 952.9929 958.4231 971.7351 1010.6667 1016.3143 1020.9984 1022.6497 1060.2346 1065.1818 1089.6459 1104.0405 1109.9943 1118.4420 1125.7412 1132.2805 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