Gaussian 09 GINC-KIMIK2020 CBGUSER 000202036 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.25829999999974 0 1 AuxInfo=1/0/N:21,13,27,16,26,24,25,22,23,19,14,6,10,15,20,12,11,7,17,18,5,8,9,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:57OONNC3CC3C3C3CCC3CC3CCC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s5;s3s8;s4s6;s3;s8;s7;s9;s4;s4;s11;s1s12;s14s18;s2s15;s16;s17;s17;s22;s23;s24s25;s1;s6;s6;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s15;s16;s16;s19;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s2;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6663.inp" -scrdir="/scratch/" chk=000202036.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202036 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R58 R59 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 27 27 18 27 20 54 7 9 11 10 15 16 6 7 8 10 28 29 13 9 12 14 30 31 17 32 33 18 34 35 36 37 19 38 20 39 40 21 41 42 22 23 19 43 44 45 46 47 48 24 49 25 50 26 51 26 52 53 55 56 57 1.3836 1.446 1.4357 0.9749 1.4121 1.4154 1.4713 1.5005 1.4959 1.5007 1.4842 1.3959 1.4398 1.5428 1.1106 1.1096 1.4785 1.4372 1.4086 1.4084 1.1104 1.1118 1.5136 1.1168 1.1178 1.3863 1.082 1.1019 1.1021 1.0997 1.38 1.0867 1.5396 1.1107 1.1107 1.5294 1.1111 1.1143 1.4021 1.402 1.428 1.0876 1.1032 1.1052 1.0953 1.0988 1.0946 1.398 1.088 1.3972 1.0915 1.3982 1.0888 1.3988 1.0893 1.0883 1.0936 1.0938 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 20 7 7 9 10 10 15 6 6 7 5 5 5 10 10 28 3 3 5 5 5 9 3 3 8 4 4 4 6 6 30 3 3 3 17 17 32 8 8 18 7 7 7 35 35 36 9 9 19 4 4 4 20 20 39 4 4 4 21 21 41 11 11 22 1 1 12 14 14 18 2 2 2 15 15 44 16 16 16 46 46 47 17 17 24 17 17 25 22 22 26 23 23 26 24 24 25 1 1 1 55 55 56 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 54 9 11 11 15 16 16 7 8 8 10 28 29 28 29 29 5 13 13 9 12 12 8 14 14 6 30 31 30 31 31 17 32 33 32 33 33 18 34 34 35 36 37 36 37 37 19 38 38 20 39 40 39 40 40 21 41 42 41 42 42 22 23 23 12 19 19 18 43 43 15 44 45 44 45 45 46 47 48 47 48 48 24 49 49 25 50 50 26 51 51 26 52 52 25 53 53 55 56 57 56 57 57 117.6041 110.7219 108.4441 125.8021 125.0431 111.1025 111.2383 111.9119 126.6636 125.667 107.6679 110.5362 111.0039 110.2778 109.561 110.3116 105.0192 109.1494 121.6519 129.191 107.4122 132.9783 119.6095 107.2438 130.7864 121.9489 108.9849 113.3269 109.3527 110.029 108.9125 106.1285 112.8974 108.4812 109.1423 110.9005 109.2247 105.9468 117.1776 119.706 123.1164 111.8227 111.0823 111.9013 107.0094 107.8034 106.9546 117.9966 120.8785 121.1249 107.252 113.9903 110.3912 109.89 109.4635 105.8215 110.113 112.8417 107.8792 110.2706 109.0171 106.5676 119.5455 120.5983 119.8453 125.5686 111.018 123.4134 119.8526 121.8394 118.308 109.7324 109.893 102.8987 111.9813 112.4654 109.4878 112.118 110.7602 111.0436 106.9483 107.889 107.8833 119.9502 120.4207 119.629 119.9573 120.0413 119.9978 120.1893 119.8297 119.9809 120.208 119.7826 120.0094 119.8492 120.0903 120.0604 110.3164 110.3407 101.8949 111.832 111.0216 111.0177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 18 18 18 54 54 54 9 9 11 11 7 7 11 11 7 7 7 9 9 9 15 15 15 16 16 16 10 10 10 16 16 16 10 10 10 15 15 15 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 28 28 28 29 29 29 3 3 3 5 5 5 5 5 12 12 5 5 9 9 3 3 8 8 3 3 32 32 33 33 8 8 34 34 9 9 38 38 4 4 4 39 39 39 40 40 40 4 4 4 41 41 41 42 42 42 11 11 23 23 11 11 22 22 1 1 12 12 17 17 49 49 17 17 50 50 22 22 51 51 23 23 52 52 1 1 1 1 1 2 2 2 3 3 3 3 3 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 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 18 18 27 27 27 20 20 20 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 18 18 18 18 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 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 12 19 55 56 57 15 44 45 5 13 5 13 8 14 8 14 17 32 33 17 32 33 6 30 31 6 30 31 20 39 40 20 39 40 21 41 42 21 41 42 10 28 29 10 28 29 3 13 3 13 9 12 9 12 4 30 31 4 30 31 4 30 31 35 36 37 35 36 37 3 14 3 14 18 34 18 34 19 38 19 38 22 23 22 23 22 23 1 19 1 19 18 43 18 43 2 44 45 2 44 45 2 44 45 46 47 48 46 47 48 46 47 48 24 49 24 49 25 50 25 50 14 43 14 43 26 51 26 51 26 52 26 52 25 53 25 53 24 53 24 53 0.5145 -179.51 -62.3594 61.709 179.6778 -66.5729 56.9783 173.5186 2.8506 -178.0711 173.5517 -7.37 -2.8486 178.8282 -173.6376 8.0392 -73.1045 50.2273 165.2297 96.1047 -140.5635 -25.5612 -154.8975 82.2284 -35.942 79.7126 -43.1615 -161.3319 87.4625 -34.4167 -153.3503 -147.5252 90.5957 -28.338 -161.567 74.7496 -42.7015 73.4959 -50.1875 -167.6386 -88.0894 33.7004 149.6629 91.3972 -146.813 -30.8505 177.8783 -1.1094 -1.684 179.3283 -179.6592 0.3312 -0.0914 179.899 174.5888 -60.5823 55.3589 51.9526 176.7815 -67.2773 -63.1833 61.6456 177.5867 54.3514 173.8292 -66.7099 -126.772 -7.2942 112.1667 1.8089 -179.6873 -178.183 0.3208 179.6059 -0.3645 -0.4046 179.6249 178.1071 -1.9649 -0.0055 179.9225 132.0576 -49.1457 10.0768 -171.1265 -106.323 72.4737 -179.824 0.2034 0.1454 -179.8272 -0.204 179.8352 179.8682 -0.0927 -178.6559 59.0265 -64.7678 -54.2467 -176.5644 59.6413 61.5621 -60.7556 175.4501 -68.7903 50.5882 170.4369 56.3752 175.7538 -64.3975 173.0428 -67.5786 52.2701 178.5948 -1.2741 -0.2111 179.92 -178.7864 1.8938 0.0067 -179.313 -179.8674 0.0948 0.1087 -179.9291 0.2251 -179.8592 -179.9049 0.0108 0.1847 -179.7618 179.5047 -0.4418 -0.0342 179.8888 -179.9498 -0.0268 -0.1712 179.9058 179.7752 -0.1478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 314 342 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= 24753 NPrTT= 124908 LenC2= 20163 LenP2D= 60411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.90D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 314 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00243 0.00254 0.00292 0.00321 0.00368 0.00436 0.00555 0.00741 0.00916 0.01061 0.01084 0.01215 0.01435 0.01473 0.01518 0.01664 0.01728 0.01838 0.01913 0.01931 0.02002 0.02045 0.02065 0.02082 0.02091 0.02106 0.02110 0.02113 0.02116 0.02134 0.02147 0.02157 0.02222 0.02260 0.02540 0.03962 0.04115 0.04320 0.04534 0.04753 0.04836 0.05382 0.05421 0.05453 0.05488 0.05595 0.05650 0.05809 0.06407 0.07206 0.07445 0.09160 0.09313 0.09384 0.09651 0.09939 0.10408 0.10573 0.11672 0.12653 0.12858 0.12891 0.13479 0.13716 0.14000 0.15213 0.15869 0.15973 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16012 0.16012 0.16015 0.16027 0.16097 0.16231 0.16793 0.18565 0.19031 0.21265 0.21775 0.22005 0.22046 0.22069 0.22211 0.22483 0.22571 0.22990 0.23525 0.23738 0.24582 0.24822 0.24917 0.24996 0.25006 0.25038 0.25214 0.25471 0.27703 0.28686 0.28760 0.29391 0.30448 0.31417 0.31863 0.31958 0.32221 0.32396 0.32432 0.32490 0.32546 0.32547 0.32578 0.32714 0.32848 0.33129 0.33174 0.33353 0.33461 0.33481 0.33730 0.33840 0.33985 0.34268 0.34286 0.34372 0.34388 0.34456 0.34653 0.34811 0.34898 0.34962 0.35021 0.35052 0.35131 0.35222 0.35429 0.35719 0.35915 0.37519 0.38838 0.40129 0.41559 0.41631 0.41730 0.41853 0.42213 0.42713 0.43680 0.45226 0.45328 0.45786 0.45896 0.46595 0.46964 0.48823 0.48979 0.52713 RFO step: Lambda=-2.04765094D-08. 1 2 0.00143925 0.00000080 0.00000044 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 R58 R59 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 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 2.67015 2.75894 2.78425 1.87168 2.67238 2.65822 2.76645 2.80901 2.80211 2.80784 2.85176 2.65157 2.74225 2.93690 2.08882 2.09455 2.83888 2.71299 2.68943 2.67053 2.11223 2.08915 2.89761 2.09089 2.09138 2.66424 2.06787 2.09103 2.08282 2.09449 2.65513 2.06989 2.91701 2.10918 2.09363 2.91174 2.11632 2.08974 2.67856 2.67575 2.69917 2.06729 2.09634 2.08358 2.08904 2.08586 2.09039 2.66991 2.07494 2.67152 2.07007 2.67298 2.07095 2.67204 2.07092 2.07058 2.09518 2.09510 2.07944 2.04337 1.90076 1.89781 2.19313 2.19078 1.97225 1.97676 1.98999 2.21765 2.19777 1.86745 1.96901 1.94398 1.91230 1.87998 1.90382 1.85052 1.90609 2.11253 2.26451 1.87588 2.31832 2.08897 1.87746 2.28052 2.12520 1.96627 1.94990 1.89422 1.90866 1.88769 1.85252 2.00520 1.90566 1.87665 1.90704 1.91192 1.85103 2.06314 2.09652 2.12353 1.95444 1.92014 1.95756 1.88150 1.87383 1.87274 2.05987 2.13052 2.09275 1.94150 1.96668 1.89910 1.89794 1.89437 1.86134 1.97101 1.94609 1.87731 1.91625 1.89280 1.85555 2.08497 2.11931 2.07865 2.17280 1.98979 2.12059 2.10858 2.11563 2.05897 1.95727 1.95140 1.81824 1.91015 1.93338 1.89093 1.95152 1.92045 1.93029 1.88350 1.87658 1.89988 2.10555 2.08902 2.08861 2.10000 2.08615 2.09702 2.09491 2.09248 2.09578 2.10059 2.08851 2.09409 2.08664 2.09793 2.09861 1.94567 1.94579 1.83879 1.90696 1.91280 1.91265 -0.00186 3.14044 -1.06548 1.07082 -3.13898 -1.11611 1.03694 3.07526 0.00857 3.13942 3.09470 -0.05764 -0.01211 3.12875 -3.09833 0.04252 -1.37180 0.77725 2.77816 1.70525 -2.42889 -0.42798 -2.59062 1.53587 -0.50075 1.39592 -0.76078 -2.79739 1.45275 -0.68387 -2.74437 -2.54036 1.60621 -0.45429 -2.69107 1.42470 -0.60323 1.30424 -0.86317 -2.89110 -1.71784 0.39889 2.44075 1.39363 -2.77282 -0.73097 3.11455 -0.01507 -0.00154 -3.13116 -3.12232 0.02633 -0.00586 -3.14040 -3.12053 -0.94111 1.06902 1.00998 -3.09379 -1.08366 -0.99115 1.18827 -3.08479 0.94625 3.03826 -1.16191 -2.20854 -0.11653 1.96648 0.01105 -3.12988 -3.13650 0.00575 3.13245 -0.00739 -0.00139 -3.14123 3.13546 -0.01605 -0.00696 3.12472 2.75324 -0.41275 0.60493 -2.56106 -1.41588 1.70132 3.14087 -0.00149 -0.00250 3.13832 0.00398 3.14133 -3.12792 0.00943 -3.05235 1.05478 -1.02908 -0.87653 -3.05258 1.14675 1.14195 -1.03410 -3.11796 -1.07531 1.01752 3.11714 1.10837 -3.08198 -0.98236 3.12898 -1.06138 1.03825 3.10940 -0.03511 -0.00837 3.13030 -3.11155 0.03626 0.00573 -3.12964 3.14109 0.00361 0.00019 -3.13729 0.00483 3.13980 -3.13384 0.00113 0.00042 -3.14101 3.13576 -0.00568 0.00142 3.13829 -3.13354 0.00334 -0.00403 -3.14090 3.13741 0.00053 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 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0.00017 0.00013 0.00007 0.00003 -0.00013 -0.00008 0.00000 0.00006 -0.00009 -0.00008 -0.00005 -0.00003 0.00123 0.00132 0.00130 0.00139 0.00134 0.00143 0.00007 -0.00002 0.00001 -0.00008 0.00003 -0.00001 0.00001 -0.00002 -0.00012 -0.00012 -0.00009 -0.00018 -0.00019 -0.00015 -0.00006 -0.00007 -0.00003 0.00001 -0.00001 -0.00001 -0.00008 -0.00010 -0.00010 0.00000 -0.00002 -0.00003 0.00012 0.00013 0.00004 0.00005 -0.00013 -0.00019 -0.00005 -0.00011 -0.00007 -0.00004 0.00001 0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00006 -0.00008 -0.00004 -0.00006 -0.00002 0.00007 0.00003 0.00007 0.00003 2.67012 2.75896 2.78423 1.87170 2.67240 2.65820 2.76640 2.80905 2.80217 2.80793 2.85178 2.65158 2.74225 2.93686 2.08881 2.09455 2.83887 2.71296 2.68945 2.67054 2.11225 2.08915 2.89762 2.09089 2.09138 2.66424 2.06788 2.09104 2.08281 2.09449 2.65510 2.06989 2.91702 2.10916 2.09363 2.91172 2.11631 2.08973 2.67857 2.67573 2.69919 2.06730 2.09634 2.08358 2.08904 2.08586 2.09040 2.66989 2.07495 2.67154 2.07008 2.67299 2.07095 2.67203 2.07092 2.07058 2.09518 2.09510 2.07943 2.04338 1.90073 1.89781 2.19312 2.19082 1.97210 1.97676 1.98986 2.21767 2.19776 1.86744 1.96900 1.94396 1.91225 1.87995 1.90391 1.85055 1.90608 2.11252 2.26453 1.87589 2.31833 2.08895 1.87747 2.28049 2.12522 1.96626 1.94991 1.89413 1.90876 1.88762 1.85256 2.00523 1.90564 1.87670 1.90696 1.91194 1.85103 2.06315 2.09649 2.12354 1.95441 1.92014 1.95762 1.88154 1.87377 1.87274 2.05986 2.13049 2.09280 1.94144 1.96662 1.89907 1.89801 1.89440 1.86139 1.97093 1.94605 1.87734 1.91629 1.89285 1.85557 2.08487 2.11942 2.07865 2.17284 1.98978 2.12057 2.10859 2.11566 2.05892 1.95728 1.95142 1.81825 1.91011 1.93340 1.89091 1.95152 1.92039 1.93033 1.88352 1.87658 1.89989 2.10556 2.08902 2.08859 2.09999 2.08611 2.09706 2.09490 2.09249 2.09578 2.10059 2.08849 2.09410 2.08664 2.09793 2.09861 1.94566 1.94578 1.83879 1.90695 1.91282 1.91267 -0.00203 3.14036 -1.06536 1.07091 -3.13888 -1.11611 1.03692 3.07522 0.00830 3.13959 3.09483 -0.05706 -0.01205 3.12885 -3.09867 0.04222 -1.37235 0.77659 2.77751 1.70516 -2.42908 -0.42816 -2.59105 1.53529 -0.50132 1.39583 -0.76102 -2.79763 1.45286 -0.68376 -2.74427 -2.54052 1.60605 -0.45447 -2.69130 1.42451 -0.60344 1.30436 -0.86301 -2.89096 -1.71866 0.39802 2.43986 1.39276 -2.77375 -0.73190 3.11487 -0.01523 -0.00117 -3.13128 -3.12261 0.02616 -0.00620 -3.14061 -3.12095 -0.94144 1.06875 1.00961 -3.09407 -1.08388 -0.99159 1.18793 -3.08507 0.94760 3.03964 -1.16050 -2.20665 -0.11461 1.96843 0.01122 -3.12975 -3.13643 0.00578 3.13232 -0.00747 -0.00139 -3.14118 3.13537 -0.01612 -0.00700 3.12469 2.75447 -0.41142 0.60623 -2.55967 -1.41454 1.70274 3.14093 -0.00151 -0.00249 3.13825 0.00401 3.14132 -3.12790 0.00940 -3.05247 1.05466 -1.02917 -0.87671 -3.05277 1.14659 1.14189 -1.03417 -3.11800 -1.07530 1.01751 3.11713 1.10830 -3.08208 -0.98246 3.12898 -1.06140 1.03822 3.10952 -0.03498 -0.00833 3.13035 -3.11168 0.03607 0.00569 -3.12975 3.14102 0.00357 0.00019 -3.13725 0.00486 3.13980 -3.13383 0.00112 0.00042 -3.14102 3.13581 -0.00562 0.00134 3.13826 -3.13360 0.00332 -0.00396 -3.14088 3.13747 0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.005098 0.001439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.006141e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 27 27 18 27 20 54 7 9 11 10 15 16 6 7 8 10 28 29 13 9 12 14 30 31 17 32 33 18 34 35 36 37 19 38 20 39 40 21 41 42 22 23 19 43 44 45 46 47 48 24 49 25 50 26 51 26 52 53 55 56 57 1.413 1.46 1.4734 0.9905 1.4142 1.4067 1.4639 1.4865 1.4828 1.4858 1.5091 1.4031 1.4511 1.5541 1.1054 1.1084 1.5023 1.4357 1.4232 1.4132 1.1177 1.1055 1.5333 1.1065 1.1067 1.4099 1.0943 1.1065 1.1022 1.1084 1.405 1.0953 1.5436 1.1161 1.1079 1.5408 1.1199 1.1058 1.4174 1.4159 1.4283 1.094 1.1093 1.1026 1.1055 1.1038 1.1062 1.4129 1.098 1.4137 1.0954 1.4145 1.0959 1.414 1.0959 1.0957 1.1087 1.1087 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 20 7 7 9 10 10 15 6 6 7 5 5 5 10 10 28 3 3 5 5 5 9 3 3 8 4 4 4 6 6 30 3 3 3 17 17 32 8 8 18 7 7 7 35 35 36 9 9 19 4 4 4 20 20 39 4 4 4 21 21 41 11 11 22 1 1 12 14 14 18 2 2 2 15 15 44 16 16 16 46 46 47 17 17 24 17 17 25 22 22 26 23 23 26 24 24 25 1 1 1 55 55 56 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 54 9 11 11 15 16 16 7 8 8 10 28 29 28 29 29 5 13 13 9 12 12 8 14 14 6 30 31 30 31 31 17 32 33 32 33 33 18 34 34 35 36 37 36 37 37 19 38 38 20 39 40 39 40 40 21 41 42 41 42 42 22 23 23 12 19 19 18 43 43 15 44 45 44 45 45 46 47 48 47 48 48 24 49 49 25 50 50 26 51 51 26 52 52 25 53 53 55 56 57 56 57 57 117.0764 108.9056 108.7367 125.6572 125.5227 113.0018 113.26 114.0179 127.0622 125.9232 106.997 112.8162 111.3819 109.5669 107.7147 109.0811 106.0268 109.211 121.0388 129.7467 107.48 132.8299 119.689 107.5707 130.6643 121.765 112.6588 111.7209 108.5306 109.3581 108.1566 106.1417 114.8895 109.1863 107.524 109.2654 109.5447 106.0562 118.2093 120.1216 121.6691 111.9812 110.0161 112.1602 107.8021 107.3626 107.3003 118.022 122.0696 119.906 111.24 112.6822 108.8104 108.744 108.5394 106.6469 112.9305 111.5029 107.562 109.7928 108.4496 106.315 119.4598 121.4278 119.098 124.4921 114.0068 121.5011 120.8127 121.2164 117.9705 112.1434 111.8072 104.1777 109.4434 110.7743 108.3424 111.8138 110.0338 110.5975 107.9164 107.5199 108.8552 120.6393 119.692 119.6685 120.3212 119.5275 120.1503 120.0295 119.8902 120.0793 120.3547 119.6628 119.9826 119.5557 120.2025 120.2413 111.4786 111.4855 105.3551 109.2607 109.5955 109.587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 18 18 18 54 54 54 9 9 11 11 7 7 11 11 7 7 7 9 9 9 15 15 15 16 16 16 10 10 10 16 16 16 10 10 10 15 15 15 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 28 28 28 29 29 29 3 3 3 5 5 5 5 5 12 12 5 5 9 9 3 3 8 8 3 3 32 32 33 33 8 8 34 34 9 9 38 38 4 4 4 39 39 39 40 40 40 4 4 4 41 41 41 42 42 42 11 11 23 23 11 11 22 22 1 1 12 12 17 17 49 49 17 17 50 50 22 22 51 51 23 23 52 1 1 1 1 1 2 2 2 3 3 3 3 3 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 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 18 18 27 27 27 20 20 20 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 18 18 18 18 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 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 12 19 55 56 57 15 44 45 5 13 5 13 8 14 8 14 17 32 33 17 32 33 6 30 31 6 30 31 20 39 40 20 39 40 21 41 42 21 41 42 10 28 29 10 28 29 3 13 3 13 9 12 9 12 4 30 31 4 30 31 4 30 31 35 36 37 35 36 37 3 14 3 14 18 34 18 34 19 38 19 38 22 23 22 23 22 23 1 19 1 19 18 43 18 43 2 44 45 2 44 45 2 44 45 46 47 48 46 47 48 46 47 48 24 49 24 49 25 50 25 50 14 43 14 43 26 51 26 51 26 52 26 52 25 53 25 53 24 53 24 -0.1068 179.9341 -61.0474 61.3533 -179.8503 -63.9482 59.4123 176.1995 0.4911 179.8753 177.3135 -3.3023 -0.6936 179.2642 -177.5213 2.4365 -78.5983 44.5331 159.1767 97.7036 -139.1649 -24.5213 -148.4315 87.9986 -28.6909 79.9805 -43.5894 -160.2789 83.2362 -39.1826 -157.2409 -145.5521 92.0291 -26.0292 -154.187 81.6295 -34.5625 74.7275 -49.456 -165.648 -98.4252 22.855 139.8446 79.8489 -158.8709 -41.8813 178.4504 -0.8634 -0.0882 -179.402 -178.8959 1.5086 -0.336 -179.9315 -178.793 -53.9214 61.2503 57.8674 -177.2609 -62.0892 -56.7887 68.083 -176.7454 54.2162 174.0796 -66.5726 -126.5401 -6.6767 112.671 0.6334 -179.329 -179.7081 0.3295 179.476 -0.4236 -0.0799 -179.9795 179.6487 -0.9194 -0.3986 179.0332 157.749 -23.6486 34.6598 -146.7378 -81.1242 97.4782 179.9586 -0.0853 -0.1435 179.8126 0.2281 179.9847 -179.2165 0.5402 -174.887 60.4343 -58.9619 -50.2213 -174.9 65.7037 65.4289 -59.2498 -178.6461 -61.6109 58.2994 178.5991 63.5051 -176.5846 -56.2849 179.2773 -60.8124 59.4874 178.1556 -2.0119 -0.4796 179.3529 -178.2788 2.0774 0.3286 -179.3152 179.9711 0.2068 0.0107 -179.7536 0.2768 179.8972 -179.5558 0.0646 0.0242 -179.9668 179.6658 -0.3253 0.0812 179.8109 -179.5385 0.1912 -0.2309 -179.9605 179.7601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.25829999999974 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AuxInfo=1/0/N:21,13,27,16,26,24,25,22,23,19,14,6,10,15,20,12,11,7,17,18,5,8,9,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:57OONNC3CC3C3C3CCC3CC3CCC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s5;s3s8;s4s6;s3;s8;s7;s9;s4;s4;s11;s1s12;s14s18;s2s15;s16;s17;s17;s22;s23;s24s25;s1;s6;s6;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s15;s16;s16;s19;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s2;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2064756 0.0981368 0.0736836 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= 312 312 312 312 312 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 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= 24753 NPrTT= 124908 LenC2= 19973 LenP2D= 59725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.25D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 311 311 311 311 311 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1152.33272624986 -1152.46982524121 -0.137098991352 -1152.73777201791 -0.267946776694 -1152.19782875035 0.539943267559 -1152.75314093323 -0.555312182880 -1152.81343050692 -0.060289573685 -1152.81392456722 -0.000494060301 -1152.81395926587 -0.000034698655 -1152.81396601572 -0.000006749845 -1152.81371926672 0.000246748997 -1152.81373414678 -0.000014880060 -1152.81372997306 0.000004173718 -1152.81373477511 -0.000004802052 -1152.81373493801 -0.000000162894 -1152.81373493994 -0.000000001927 -1152.81373494014 -0.000000000205 -1152.81373494014 0.000000000002 -1152.81373494 17 1.147828037252e+03 -7.483220544229e+03 2.782605223520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 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. -3.02218127e-01 -2.50711384e-01 5.37782827e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000350283 0.013506027 0.000127504 -0.003674985 -0.017661671 -0.023048208 0.003157806 0.009794673 0.000305788 -0.007306644 0.015917427 -0.013473996 0.009469006 0.004789349 0.002218116 -0.001515838 -0.003466145 0.005029957 0.002344428 0.010228547 -0.003109871 0.009394310 -0.009278561 -0.005794888 -0.006078580 -0.010555029 -0.001225518 -0.003973533 -0.010498916 0.009973177 -0.005805512 0.001664950 -0.010548237 -0.004033257 -0.005667346 0.002415940 -0.001026164 -0.011179091 0.002944514 0.006094523 -0.017000755 -0.003931722 0.008604097 -0.003679072 0.011419897 0.009283893 -0.005347166 0.005737294 -0.004537237 -0.001688972 -0.009466372 0.015321442 0.009253436 -0.008275022 -0.005759424 0.005362664 0.003325975 0.000101179 0.003187756 -0.002979747 0.000175129 0.000208084 0.004012830 0.000005502 -0.002496459 -0.002302127 -0.002757828 0.008327174 0.001894228 0.004843853 -0.010096355 -0.000429486 0.001941728 0.006843853 0.007282192 0.007103355 -0.003860379 0.006943758 0.008522273 0.010108884 -0.004587450 -0.003481171 0.000999925 -0.003751115 0.000096564 -0.000416343 -0.002181453 -0.002104832 0.003311330 -0.000935024 -0.001537006 0.001551231 0.004025884 0.003069083 0.004032639 0.004427658 -0.006786952 -0.002449508 0.003926121 -0.007060270 0.003062178 0.004080675 0.002666422 -0.001920594 0.000163657 -0.000755151 0.001299379 0.000121963 -0.000087829 -0.003464839 -0.004918667 0.005659313 0.000627513 -0.003229821 0.002324460 0.000524291 -0.001762845 0.002923071 -0.001434357 0.001594798 -0.001361703 0.001705755 -0.004023349 -0.003925570 -0.003457924 -0.002280342 0.001022362 0.003682233 -0.000435361 0.003493727 0.004833112 0.005928012 0.001039426 0.004355409 0.004844894 -0.005843431 -0.001811848 -0.002589184 0.003928997 -0.001361704 0.001152006 -0.003712893 0.005877836 0.003397595 -0.002348185 -0.002957981 -0.004895840 -0.001542860 0.002339708 -0.000043823 0.001942700 -0.004550225 0.000037821 0.001263889 0.002632265 0.003326328 0.003290593 -0.001734900 0.003513434 -0.011741034 0.000342420 0.004501576 -0.009606313 -0.002216599 -0.001147697 -0.003993049 -0.002483791 0.008649420 -0.007076161 0.002366484 0.004044158 0.023048208 0.005922419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1152.82725729810 -1152.82732574553 -0.000068447423 -1152.82732681645 -0.000001070924 -1152.82739823929 -0.000071422836 -1152.82740575131 -0.000007512027 -1152.82740650893 -0.000000757618 -1152.82741007773 -0.000003568798 -1152.82741038064 -0.000000302907 -1152.82741038213 -0.000000001492 -1152.82741038224 -0.000000000110 -1152.82741038230 -0.000000000064 -1152.82741038 11 1.146925351989e+03 -7.429319108387e+03 2.756076053455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 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. (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 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-9.941395 -9.935192 -9.930076 -9.922766 -9.920995 -9.919808 -9.917093 -9.913865 -9.910890 -9.910229 -9.908999 -9.908620 -9.905584 -9.900614 -9.898245 -9.895265 -9.892578 -9.891387 -9.890466 -9.887973 -9.884040 -0.952125 -0.919838 -0.896905 -0.833226 -0.783685 -0.761082 -0.735953 -0.703187 -0.685621 -0.683625 -0.677852 -0.675608 -0.662957 -0.644106 -0.639122 -0.604052 -0.602156 -0.564612 -0.561355 -0.549115 -0.537067 -0.532638 -0.516295 -0.505263 -0.492590 -0.469581 -0.458539 -0.453852 -0.445327 -0.432775 -0.425508 -0.424030 -0.417469 -0.408454 -0.401590 -0.400427 -0.396968 -0.392285 -0.388927 -0.383373 -0.375090 -0.372595 -0.369378 -0.368643 -0.362419 -0.355238 -0.350319 -0.347083 -0.344585 -0.336852 -0.335057 -0.327384 -0.320458 -0.319483 -0.316306 -0.312063 -0.311038 -0.303451 -0.298707 -0.295545 -0.292311 -0.286137 -0.268312 -0.266459 -0.241864 -0.231416 -0.229203 -0.223499 -0.215698 -0.171059 -0.165268 -0.156968 -0.042961 -0.040591 -0.034506 0.004983 0.030998 0.037939 0.052530 0.069552 0.075026 0.081443 0.083497 0.089331 0.093045 0.096804 0.098987 0.103605 0.106831 0.110643 0.120014 0.124186 0.124808 0.128175 0.131223 0.134907 0.137209 0.141967 0.144951 0.145915 0.150545 0.152878 0.156284 0.160029 0.163837 0.166783 0.171042 0.172030 0.174834 0.177179 0.183117 0.186105 0.188936 0.189968 0.193186 0.195397 0.198966 0.205151 0.206961 0.208752 0.217237 0.219500 0.223915 0.231609 0.235884 0.239582 0.241853 0.255676 0.260549 0.260909 0.269065 0.270393 0.273281 0.280148 0.281922 0.286370 0.290261 0.295952 0.298828 0.300970 0.306411 0.309998 0.316929 0.325044 0.328276 0.330332 0.331022 0.338139 0.343674 0.347652 0.352001 0.353343 0.361162 0.363062 0.364434 0.371944 0.377827 0.379466 0.385543 0.389957 0.393217 0.401314 0.402678 0.403840 0.407561 0.408556 0.413138 0.417754 0.425285 0.427808 0.429659 0.437243 0.444228 0.447787 0.450852 0.459766 0.462236 0.466824 0.477172 0.487240 0.491506 0.492369 0.501382 0.513435 0.518337 0.522851 0.532381 0.535968 0.559809 0.568450 0.589436 0.592320 0.597035 0.602530 0.610949 0.618348 0.621595 0.631832 0.643634 0.655062 0.669172 0.675932 0.680562 0.707358 0.714068 0.721175 0.728901 0.751713 0.772411 0.774514 0.795085 0.806230 0.814055 0.832738 0.840238 0.857108 0.859917 0.874805 0.883294 0.888923 0.895439 0.902804 0.911853 0.924748 0.936002 0.943379 0.951364 0.962246 0.966831 0.974872 0.988141 0.998910 1.006519 1.010305 1.025322 1.040895 1.042754 1.046270 1.058266 1.062076 1.068607 1.072656 1.084589 1.092403 1.094847 1.105259 1.118788 1.121125 1.130294 1.143515 1.147916 1.157576 1.165624 1.181918 1.186387 1.197158 1.211107 1.231730 1.244717 1.253740 1.259486 1.273845 1.290583 1.306178 1.342360 1.348336 1.373038 1.379450 1.406742 1.452353 1.475450 1.512038 1.543524 1.599108 1.642234 1.816148 22.298021 22.341187 22.490105 22.513224 22.522677 22.533976 22.539702 22.552732 22.595462 22.596571 22.614133 22.615129 22.633459 22.640583 22.648458 22.661793 22.677458 22.687532 22.708320 22.738258 22.775368 22.785845 22.840985 31.548089 31.568590 41.479909 41.576881 29.116591 29.119278 22.045004 22.049607 15.957013 15.956930 15.958389 15.959690 15.955551 15.952826 15.955575 15.959180 15.957851 15.958251 15.955930 15.955109 15.955844 15.956287 15.954638 15.954931 15.955593 15.951867 15.953487 15.956437 15.954951 15.953779 15.957083 2.533843 2.542946 1.798223 1.731288 1.485838 1.570897 1.522743 1.529906 1.510433 1.483167 1.583137 1.593710 1.672375 1.549108 1.583339 1.691642 1.616568 1.480949 1.455669 1.456206 1.588504 1.543916 1.515006 1.395517 1.270217 1.062851 1.560765 1.311953 1.423319 1.140034 1.180167 1.405298 1.306258 1.308248 1.140677 1.205149 1.115261 1.174138 1.247191 1.238756 1.195572 1.280129 1.123462 1.273296 1.269100 1.384450 1.188264 1.429852 1.165280 1.403028 1.251765 1.273723 1.204870 1.320118 1.211461 1.371661 1.235198 1.355150 1.315305 1.411752 1.450483 1.441704 1.973977 1.886519 1.505867 1.332378 1.140825 1.203660 2.231404 1.418600 1.698193 1.672747 1.363850 1.396663 1.469977 1.738020 1.616122 1.489360 1.732438 1.178194 1.122528 1.247719 1.376055 1.205110 1.203127 1.328364 1.275768 1.285072 1.303732 1.274251 1.403580 1.312353 1.361264 1.172623 1.215147 1.304630 1.420358 1.376034 1.349089 1.254548 1.449921 1.222033 1.269553 1.311483 1.316533 1.359921 1.321006 1.112613 1.303748 1.285161 1.262252 1.299348 1.391393 1.221649 1.535558 1.383661 1.327122 1.301897 1.314415 1.297819 1.452979 1.476205 1.462422 1.327430 1.311656 1.303705 1.393184 1.321532 1.390925 1.420214 1.528868 1.430383 1.391233 1.491027 1.595014 1.457507 1.508123 1.411625 1.517030 1.660594 2.097819 1.679373 1.634623 1.753574 1.534739 1.639371 1.617217 1.569794 1.779068 1.514637 2.093581 1.840117 1.747722 1.659704 1.701982 1.786803 1.861053 1.618781 2.016975 1.735587 2.052721 1.774233 1.981704 1.930743 1.995002 2.151733 1.766670 2.125868 2.200173 2.103260 2.028225 1.866819 2.141779 1.870646 2.049234 2.414064 1.866754 1.830255 2.081834 2.042112 2.185673 2.028917 1.728451 2.106269 1.813825 2.213324 1.939242 2.055293 2.155350 2.170788 2.307912 1.992963 2.110209 2.244700 2.224725 2.357802 2.493884 2.642099 2.542565 2.591385 2.296663 1.949121 2.222991 2.501557 2.642416 2.810984 2.392733 2.587189 2.586487 2.486892 2.626070 2.448504 2.568192 2.279000 2.490045 2.640464 3.031602 2.724269 2.847465 2.739159 2.734024 2.948485 2.918296 2.921876 2.961968 2.886625 2.856322 2.797996 2.872243 3.007671 2.851772 2.838567 2.893663 2.866477 2.945355 2.868056 2.747494 2.755726 2.678988 2.589004 2.594125 2.706647 2.687385 2.653659 2.697912 2.742973 2.823666 2.676147 2.626338 2.717038 2.797929 2.711871 2.744409 2.651418 2.714964 2.703306 2.935118 3.013335 2.778657 2.912704 2.777539 2.827026 2.758635 2.920144 2.771142 2.815857 2.911767 2.861747 3.002267 3.138939 3.064341 2.954370 3.708927 4.048273 4.588456 5.372931 57.409405 57.407259 57.405565 57.410575 57.390690 57.410609 57.406099 57.406410 57.402543 57.402805 57.406576 57.403514 57.390617 57.384570 57.394647 57.387662 57.396093 57.389733 57.401997 57.400299 57.382235 57.392334 57.387612 80.071875 80.072071 105.852274 105.841051 1.146925351989D+03 PT14229.900S Wed Nov 8 06:44:38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 1.13228 0.85938 0.94267 0.89424 1.12334 1.07405 1.25320 0.28706 0.28274 0.41751 1.13229 0.85956 0.94316 0.88967 0.99819 1.27777 1.18731 0.20446 0.50165 0.43675 1.15916 0.83101 0.81714 0.74109 1.00069 0.96671 1.12023 0.15225 0.08860 0.33843 1.15953 0.83074 0.83700 0.79534 0.91230 1.01841 1.04349 0.07892 0.21218 0.22700 1.17422 0.81387 0.73656 0.40880 0.89413 0.88949 0.85911 -0.02955 -0.11478 0.14204 1.17422 0.81409 0.71973 0.68102 0.87025 0.93267 0.88836 0.09788 0.26172 0.14751 1.17433 0.81393 0.75486 0.33350 0.83370 0.91329 0.83172 0.04376 -0.05520 0.16590 1.17427 0.81370 0.74596 0.48156 0.87740 0.92934 0.83021 -0.07777 -0.07948 0.13206 1.17427 0.81387 0.75317 0.33700 0.91688 0.82475 0.86931 -0.00026 -0.03869 0.13756 1.17439 0.81409 0.73460 0.64560 0.80853 0.93011 0.87479 0.04105 0.22890 0.13580 1.17426 0.81415 0.72580 0.73343 0.82153 0.93426 0.90139 0.10222 0.24939 0.14589 1.17419 0.81396 0.73688 0.55458 0.91214 0.91275 0.85654 0.23283 0.13786 0.28288 1.17412 0.81427 0.72046 0.71826 0.94475 0.88704 0.93131 0.24372 0.16717 0.22680 1.17429 0.81406 0.74662 0.50987 0.90590 0.92182 0.82551 0.18086 0.00691 0.24197 1.17436 0.81416 0.73697 0.62524 0.87200 0.86343 0.89260 0.15862 0.06788 0.15607 1.17436 0.81423 0.73414 0.61672 0.90057 0.83634 0.88438 0.12098 0.12233 0.11232 1.17438 0.81397 0.75988 0.34335 0.82663 0.90683 0.86676 0.06923 -0.19949 -0.08631 1.17441 0.81393 0.77349 0.30454 0.91512 0.78383 0.85428 -0.05661 -0.00613 0.12753 1.17430 0.81408 0.74562 0.56218 0.87733 0.94053 0.82497 0.13023 0.10298 0.21634 1.17444 0.81419 0.75154 0.58376 0.86210 0.84550 0.87567 0.16356 0.08698 0.18143 1.17423 0.81432 0.72827 0.66907 0.90632 0.91936 0.89512 0.18879 0.21702 0.18164 1.17436 0.81404 0.75176 0.54009 0.83979 0.90743 0.88552 0.18829 0.14801 0.21311 1.17435 0.81399 0.75265 0.54631 0.83450 0.92566 0.87245 0.15407 0.22019 0.07956 1.17439 0.81413 0.75627 0.50876 0.82969 0.92073 0.87110 0.15014 0.15821 0.03722 1.17439 0.81410 0.75614 0.51561 0.82740 0.90816 0.88510 0.13853 0.04976 0.16518 1.17439 0.81414 0.75568 0.52186 0.83822 0.90038 0.88242 0.20216 0.02056 0.13668 1.17432 0.81428 0.75120 0.67638 0.78551 0.95863 0.90901 0.09635 0.21752 0.15533 0.51015 0.26441 0.51502 0.27373 0.51521 0.26806 0.51537 0.26189 0.51014 0.26007 0.50720 0.25914 0.52039 0.22716 0.50925 0.23258 0.50935 0.24192 0.51109 0.25400 0.52036 0.24418 0.51328 0.26411 0.51588 0.29583 0.51559 0.29154 0.51529 0.28367 0.51443 0.23343 0.51689 0.27542 0.51787 0.26967 0.51717 0.27671 0.51030 0.25461 0.51414 0.27269 0.52028 0.24155 0.51613 0.22001 0.51951 0.24997 0.51890 0.24841 0.51924 0.24705 0.49831 0.16925 0.51778 0.26415 0.51762 0.26367 0.51502 0.24429 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 N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266473 -0.430822 -0.215293 -0.114910 0.226104 -0.587446 0.190212 0.172748 0.212152 -0.387861 -0.602322 -0.614600 -0.827890 -0.327832 -0.361336 -0.316370 0.524757 0.315612 -0.388569 -0.339169 -0.694142 -0.462409 -0.373732 -0.220626 -0.234361 -0.246496 -0.538530 0.225439 0.211244 0.216722 0.222740 0.229788 0.233656 0.252449 0.258170 0.248731 0.234901 0.235460 0.222609 0.188285 0.192862 0.201037 0.252139 0.207688 0.212458 0.206119 0.235090 0.213164 0.238163 0.263862 0.230519 0.232697 0.233711 0.332436 0.218075 0.218703 0.240688 0.00000 -9.94741 -9.94140 -9.93519 -9.93008 -9.92277 -9.92099 -9.91981 -9.91709 -9.91387 -9.91089 -9.91023 -9.90900 -9.90862 -9.90558 -9.90061 -9.89825 -9.89527 -9.89258 -9.89139 -9.89047 -9.88797 -9.88404 -0.95213 -0.91984 -0.89690 -0.83323 -0.78369 -0.76108 -0.73595 -0.70319 -0.68562 -0.68362 -0.67785 -0.67561 -0.66296 -0.64411 -0.63912 -0.60405 -0.60216 -0.56461 -0.56135 -0.54911 -0.53707 -0.53264 -0.51630 -0.50526 -0.49259 -0.46958 -0.45854 -0.45385 -0.44533 -0.43278 -0.42551 -0.42403 -0.41747 -0.40845 -0.40159 -0.40043 -0.39697 -0.39229 -0.38893 -0.38337 -0.37509 -0.37259 -0.36938 -0.36864 -0.36242 -0.35524 -0.35032 -0.34708 -0.34459 -0.33685 -0.33506 -0.32738 -0.32046 -0.31948 -0.31631 -0.31206 -0.31104 -0.30345 -0.29871 -0.29555 -0.29231 -0.28614 -0.26831 -0.26646 -0.24186 -0.23142 -0.22920 -0.22350 -0.21570 -0.17106 -0.16527 -0.15697 -0.04296 -0.04059 -0.03451 0.00498 0.03100 0.03794 0.05253 0.06955 0.07503 0.08144 0.08350 0.08933 0.09305 0.09680 0.09899 0.10360 0.10683 0.11064 0.12001 0.12419 0.12481 0.12818 0.13122 0.13491 0.13721 0.14197 0.14495 0.14591 0.15055 0.15288 0.15628 0.16003 0.16384 0.16678 0.17104 0.17203 0.17483 0.17718 0.18312 0.18610 0.18894 0.18997 0.19319 0.19540 0.19897 0.20515 0.20696 0.20875 0.21724 0.21950 0.22392 0.23161 0.23588 0.23958 0.24185 0.25568 0.26055 0.26091 0.26907 0.27039 0.27328 0.28015 0.28192 0.28637 0.29026 0.29595 0.29883 0.30097 0.30641 0.31000 0.31693 0.32504 0.32828 0.33033 0.33102 0.33814 0.34367 0.34765 0.35200 0.35334 0.36116 0.36306 0.36443 0.37194 0.37783 0.37947 0.38554 0.38996 0.39322 0.40131 0.40268 0.40384 0.40756 0.40856 0.41314 0.41775 0.42528 0.42781 0.42966 0.43724 0.44423 0.44779 0.45085 0.45977 0.46224 0.46682 0.47717 0.48724 0.49151 0.49237 0.50138 0.51343 0.51834 0.52285 0.53238 0.53597 0.55981 0.56845 0.58944 0.59232 0.59704 0.60253 0.61095 0.61835 0.62160 0.63183 0.64363 0.65506 0.66917 0.67593 0.68056 0.70736 0.71407 0.72117 0.72890 0.75171 0.77241 0.77451 0.79508 0.80623 0.81406 0.83274 0.84024 0.85711 0.85992 0.87480 0.88329 0.88892 0.89544 0.90280 0.91185 0.92475 0.93600 0.94338 0.95136 0.96225 0.96683 0.97487 0.98814 0.99891 1.00652 1.01030 1.02532 1.04090 1.04275 1.04627 1.05827 1.06208 1.06861 1.07266 1.08459 1.09240 1.09485 1.10526 1.11879 1.12113 1.13029 1.14351 1.14792 1.15758 1.16562 1.18192 1.18639 1.19716 1.21111 1.23173 1.24472 1.25374 1.25949 1.27384 1.29058 1.30618 1.34236 1.34834 1.37304 1.37945 1.40674 1.45235 1.47545 1.51204 1.54352 1.59911 1.64223 1.81615 22.29802 22.34119 22.49010 22.51322 22.52268 22.53398 22.53970 22.55273 22.59546 22.59657 22.61413 22.61513 22.63346 22.64058 22.64846 22.66179 22.67746 22.68753 22.70832 22.73826 22.77537 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0.84387 0.89249 0.15415 0.19556 0.00345 1.17442 0.81413 0.75591 0.52574 0.85410 0.83299 0.91432 0.06539 0.13088 0.16277 1.17442 0.81417 0.75544 0.53313 0.86908 0.83276 0.90051 0.16224 0.11981 0.08053 1.17435 0.81432 0.74767 0.68332 0.76422 0.96304 0.90811 0.09190 0.22697 0.16268 0.51316 0.26738 0.51410 0.28150 0.51343 0.27176 0.51739 0.26352 0.51287 0.25212 0.51136 0.24895 0.51570 0.24015 0.50698 0.24002 0.50949 0.24808 0.50770 0.25891 0.51588 0.25083 0.51159 0.27012 0.51716 0.29154 0.51287 0.29637 0.51829 0.27678 0.51184 0.24305 0.51349 0.28369 0.51835 0.26788 0.51260 0.28299 0.50900 0.26149 0.50946 0.28368 0.51603 0.25575 0.51357 0.21880 0.51612 0.25704 0.51578 0.25539 0.51578 0.25458 0.49188 0.17668 0.51203 0.27239 0.51209 0.27225 0.51349 0.24545 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 N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271961 -0.437979 -0.238565 -0.108309 0.232420 -0.568041 0.157028 0.169787 0.225861 -0.386684 -0.559130 -0.584961 -0.806865 -0.332173 -0.368753 -0.324368 0.451912 0.306986 -0.371403 -0.325057 -0.674615 -0.406517 -0.379032 -0.221624 -0.230656 -0.242077 -0.536575 0.219458 0.204399 0.214806 0.219084 0.235011 0.239690 0.244143 0.253000 0.242433 0.233387 0.233286 0.218284 0.191293 0.190762 0.204929 0.245116 0.202821 0.213777 0.204407 0.229513 0.206863 0.228224 0.267631 0.226842 0.228829 0.229631 0.331440 0.215575 0.215656 0.241060 0.00000 -2.36820252e-01 -2.92604727e-01 5.26946172e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6019 -0.7437 1.3394 1.6460 -138.2491 -168.0272 -162.3326 -19.6977 -11.9727 2.5785 17.9538 -11.8242 -6.1296 -19.6977 -11.9727 2.5785 -28.1456 48.5937 2.4660 35.6757 -9.9629 42.4886 71.9221 14.1540 31.8177 23.5599 -11390.2801 -5697.8746 -1223.4823 56.3280 176.8833 -272.7964 14.7764 221.1072 -19.2879 -2955.5320 -2350.1249 -1175.9351 -173.2311 -149.4469 -55.6958 0 -1152.8274104 8.371E-9 9.506E-6 13.348246,-8.791013,-4.5572329,-14.6447673,-8.901427,1.9170196 C01 [X(C23H30N2O2)] -0.2368203 -0.2926047 0.5269462 @ 0.000014470 0.000006891 0.000003088 0.000029011 -0.000001275 -0.000005747 0.000019309 0.000019458 -0.000001437 0.000011192 -0.000012395 0.000018601 0.000010273 0.000012381 0.000027933 -0.000027306 -0.000009622 0.000006045 -0.000008705 -0.000002657 -0.000029707 0.000004840 -0.000002784 -0.000011655 -0.000018949 -0.000007166 0.000015289 0.000018368 0.000005083 -0.000000425 -0.000010792 -0.000001091 -0.000018672 0.000003945 -0.000009399 -0.000002864 -0.000007818 -0.000012904 0.000005874 0.000003940 0.000010393 0.000001291 -0.000029472 0.000012141 -0.000034850 0.000001637 0.000010320 0.000019369 -0.000011045 0.000013408 0.000005120 -0.000007141 0.000013000 0.000003851 -0.000000962 -0.000023884 0.000001662 -0.000007758 -0.000013150 -0.000010763 -0.000003062 -0.000016196 -0.000001296 0.000001051 0.000002125 0.000006076 0.000009289 -0.000008826 0.000007254 0.000000410 -0.000003441 -0.000016424 0.000008472 -0.000009444 -0.000006029 -0.000007290 0.000001601 -0.000003312 -0.000005532 0.000008032 0.000008243 0.000000658 -0.000003027 -0.000008383 0.000012647 0.000000391 0.000001013 -0.000005890 0.000007162 -0.000002915 -0.000002870 -0.000001983 0.000004698 0.000003593 -0.000000364 0.000004849 -0.000002716 0.000002048 0.000000847 -0.000002829 -0.000002774 0.000004841 0.000001306 0.000002957 0.000000364 -0.000005946 0.000005235 -0.000012941 0.000010826 0.000000394 -0.000005268 -0.000000986 0.000004762 0.000001465 0.000006537 0.000003542 0.000011309 0.000005378 0.000003792 0.000009734 0.000001533 -0.000002321 -0.000001752 -0.000002720 -0.000004728 -0.000001445 0.000000060 0.000007905 0.000004793 0.000001992 0.000001277 0.000002178 0.000000964 0.000002249 0.000001562 -0.000001464 0.000003707 0.000001348 0.000009620 -0.000001499 -0.000004442 -0.000001445 -0.000000800 0.000002843 -0.000000347 0.000000886 -0.000011883 -0.000003290 0.000002385 -0.000007542 -0.000000128 0.000000950 -0.000005381 0.000000545 -0.000002218 -0.000002818 0.000000288 -0.000004113 -0.000004239 -0.000017416 0.000007482 0.000009111 -0.000002604 -0.000004543 0.000006426 0.000000143 -0.000006441 0.000008756 0.000004183 -0.000002912 0.000006361 336.25829999999974 AuxInfo=1/0/N:21,13,27,16,26,24,25,22,23,19,14,6,10,15,20,12,11,7,17,18,5,8,9,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:57OONNC3CC3C3C3CCC3CC3CCC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s5;s3s8;s4s6;s3;s8;s7;s9;s4;s4;s11;s1s12;s14s18;s2s15;s16;s17;s17;s22;s23;s24s25;s1;s6;s6;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s15;s16;s16;s19;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s2;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000202036 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H30N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.25829999999974 0 1 AuxInfo=1/0/N:21,13,27,16,26,24,25,22,23,19,14,6,10,15,20,12,11,7,17,18,5,8,9,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:57OONNC3CC3C3C3CCC3CC3CCC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s5;s3s8;s4s6;s3;s8;s7;s9;s4;s4;s11;s1s12;s14s18;s2s15;s16;s17;s17;s22;s23;s24s25;s1;s6;s6;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s15;s16;s16;s19;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s2;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25711.inp" -scrdir="/scratch/" chk=000202036-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 000202036 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000163 0.000035 0.087140 0.022931 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.062249e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2373.4903115646 330 768 330 99 99 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 C23H30N2O2 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 0 336.25829999999974 AuxInfo=1/0/N:21,13,27,16,26,24,25,22,23,19,14,6,10,15,20,12,11,7,17,18,5,8,9,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:57OONNC3CC3C3C3CCC3CC3CCC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s5;s3s8;s4s6;s3;s8;s7;s9;s4;s4;s11;s1s12;s14s18;s2s15;s16;s17;s17;s22;s23;s24s25;s1;s6;s6;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s15;s16;s16;s19;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s2;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2064756 0.0981368 0.0736836 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= 24753 NPrTT= 124908 LenC2= 19973 LenP2D= 59725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.25D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 311 311 311 311 311 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1152.37395650643 -1152.50092632013 -0.126969813706 -1152.75531292048 -0.254386600351 -1152.77478682614 -0.019473905653 -1152.82431372687 -0.049526900728 -1152.82718369087 -0.002869964008 -1152.82730122296 -0.000117532086 -1152.82733736010 -0.000036137138 -1152.82736651921 -0.000029159109 -1152.82737977014 -0.000013250938 -1152.82737550113 0.000004269010 -1152.82738064984 -0.000005148701 -1152.82738077281 -0.000000122977 -1152.82738077391 -0.000000001100 -1152.82738077392 -0.000000000003 -1152.82738077407 -0.000000000156 -1152.82738077 16 1.146925424142e+03 -7.429319299620e+03 2.756076183139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349876 IEndB= 349876 NGot= 939524096 MDV= 939300091 LenX= 939300091 LenY= 939190750 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= 939523192 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= 670000000 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= 2.29D-14 1.00D-09 XBig12= 5.88D+02 1.49D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.89D+02 2.38D+00. 171 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 8.10D-01 7.98D-02. 171 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 4.11D-04 1.57D-03. 95 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 5.79D-08 1.39D-05. 6 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 4.17D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 2.85D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 788 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.567 -35.209 309.714 -10.621 9.277 205.711 486.267 -65.005 570.985 -36.511 27.067 386.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11086S Wed Nov 8 07:31:15 2017 -18.77766 -18.75497 -14.03694 -13.98553 -9.94913 -9.94741 -9.94140 -9.93519 -9.93008 -9.92276 -9.92099 -9.91981 -9.91709 -9.91387 -9.91089 -9.91023 -9.90900 -9.90862 -9.90559 -9.90061 -9.89825 -9.89527 -9.89257 -9.89139 -9.89047 -9.88798 -9.88404 -0.95213 -0.91984 -0.89690 -0.83322 -0.78369 -0.76108 -0.73595 -0.70319 -0.68562 -0.68362 -0.67785 -0.67561 -0.66296 -0.64411 -0.63912 -0.60405 -0.60216 -0.56461 -0.56135 -0.54912 -0.53707 -0.53264 -0.51629 -0.50526 -0.49259 -0.46958 -0.45854 -0.45385 -0.44532 -0.43277 -0.42551 -0.42403 -0.41747 -0.40845 -0.40159 -0.40043 -0.39697 -0.39229 -0.38893 -0.38337 -0.37509 -0.37259 -0.36938 -0.36864 -0.36242 -0.35524 -0.35032 -0.34708 -0.34459 -0.33685 -0.33506 -0.32738 -0.32046 -0.31948 -0.31631 -0.31206 -0.31104 -0.30345 -0.29871 -0.29555 -0.29231 -0.28614 -0.26831 -0.26646 -0.24186 -0.23142 -0.22920 -0.22350 -0.21570 -0.17106 -0.16527 -0.15696 -0.04296 -0.04059 -0.03450 0.00498 0.03100 0.03794 0.05253 0.06955 0.07502 0.08145 0.08350 0.08933 0.09304 0.09680 0.09899 0.10360 0.10683 0.11065 0.12001 0.12418 0.12482 0.12817 0.13122 0.13491 0.13721 0.14197 0.14496 0.14591 0.15055 0.15287 0.15629 0.16003 0.16384 0.16678 0.17104 0.17203 0.17483 0.17718 0.18312 0.18611 0.18894 0.18996 0.19319 0.19539 0.19897 0.20515 0.20696 0.20875 0.21724 0.21950 0.22392 0.23161 0.23588 0.23958 0.24185 0.25568 0.26056 0.26090 0.26907 0.27039 0.27328 0.28016 0.28192 0.28637 0.29027 0.29595 0.29881 0.30097 0.30642 0.31000 0.31693 0.32504 0.32827 0.33033 0.33102 0.33814 0.34368 0.34768 0.35200 0.35333 0.36117 0.36307 0.36444 0.37194 0.37783 0.37946 0.38554 0.38996 0.39321 0.40131 0.40268 0.40385 0.40756 0.40856 0.41312 0.41776 0.42529 0.42780 0.42966 0.43724 0.44423 0.44780 0.45085 0.45976 0.46224 0.46683 0.47716 0.48724 0.49150 0.49237 0.50138 0.51344 0.51833 0.52285 0.53237 0.53596 0.55982 0.56844 0.58944 0.59230 0.59702 0.60253 0.61096 0.61835 0.62158 0.63182 0.64364 0.65506 0.66918 0.67592 0.68057 0.70736 0.71407 0.72118 0.72891 0.75171 0.77241 0.77452 0.79508 0.80622 0.81406 0.83274 0.84025 0.85712 0.85992 0.87481 0.88329 0.88893 0.89543 0.90281 0.91185 0.92475 0.93600 0.94338 0.95135 0.96225 0.96684 0.97487 0.98814 0.99892 1.00651 1.01030 1.02533 1.04090 1.04276 1.04628 1.05827 1.06208 1.06861 1.07266 1.08459 1.09240 1.09485 1.10526 1.11879 1.12113 1.13029 1.14352 1.14790 1.15758 1.16562 1.18192 1.18639 1.19716 1.21110 1.23175 1.24471 1.25374 1.25948 1.27383 1.29058 1.30618 1.34236 1.34833 1.37304 1.37945 1.40674 1.45236 1.47543 1.51204 1.54354 1.59911 1.64223 1.81614 22.29802 22.34119 22.49011 22.51322 22.52267 22.53398 22.53970 22.55273 22.59546 22.59657 22.61413 22.61513 22.63346 22.64058 22.64846 22.66179 22.67746 22.68753 22.70832 22.73826 22.77537 22.78584 22.84098 31.54811 31.56859 41.47991 41.57688 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 N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271956 -0.437977 -0.238502 -0.108342 0.232516 -0.567982 0.156848 0.169735 0.225891 -0.386739 -0.559105 -0.584864 -0.806838 -0.332189 -0.368702 -0.324338 0.451893 0.307005 -0.371450 -0.325060 -0.674640 -0.406519 -0.379009 -0.221627 -0.230650 -0.242085 -0.536585 0.219447 0.204394 0.214806 0.219097 0.235007 0.239677 0.244135 0.253011 0.242435 0.233400 0.233278 0.218254 0.191279 0.190765 0.204913 0.245117 0.202815 0.213768 0.204416 0.229516 0.206869 0.228198 0.267644 0.226838 0.228829 0.229630 0.331438 0.215574 0.215665 0.241057 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.271956 -0.106539 -0.238502 -0.108342 0.232516 -0.144141 0.156848 0.169735 0.225891 0.047164 -0.084421 -0.340729 -0.077993 -0.098911 0.040831 0.071341 0.451893 0.307005 -0.126333 0.091523 -0.033838 -0.178320 -0.111364 0.005210 -0.001821 -0.012455 0.135711 0.00000 -2.48354202e-01 -2.89919658e-01 5.23143662e-01 3.14567063e+02 -3.52087404e+01 3.09713675e+02 -1.06210239e+01 9.27701191e+00 2.05711269e+02 -9.9050 -4.8703 -2.5670 -0.0006 -0.0003 0.0009 3.0677 10.4450 17.6028 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 -4.9487 10.0975 17.5717 22.8636 29.2422 42.3355 55.2609 66.7560 74.7857 80.2489 92.0718 107.6072 139.0217 149.4521 151.8246 158.2619 178.5203 187.3479 217.0344 228.0322 236.1761 238.3138 254.0629 271.0914 285.4323 297.4395 306.5048 325.9215 342.2029 373.3427 388.9668 401.6661 407.1318 413.4200 432.8689 454.0057 466.9520 469.9420 492.5787 546.2934 569.1546 581.9173 608.5542 616.8662 644.0993 664.4147 700.7318 704.7585 715.6719 740.8878 747.6141 766.2718 789.5141 791.0532 796.7353 799.8069 805.3095 837.0497 842.1245 854.5676 886.2071 913.5437 927.3968 944.8737 957.8801 972.9781 977.9830 989.3557 993.7881 997.3485 1012.8193 1017.1073 1027.3099 1037.2072 1040.6220 1041.7679 1054.9469 1072.8392 1075.6921 1086.1668 1090.2611 1112.5160 1116.3271 1133.0382 1147.7059 1157.0304 1172.0345 1172.7377 1190.0860 1196.8339 1207.4543 1219.4538 1221.4262 1242.1000 1261.9217 1272.2641 1277.7685 1285.2635 1294.9980 1300.5682 1303.0887 1315.8180 1344.1444 1357.2559 1360.1446 1364.2822 1369.3454 1383.4513 1385.8791 1388.1762 1396.7853 1410.0699 1420.3494 1430.7878 1440.8478 1459.0710 1459.6195 1462.6717 1465.0458 1469.3090 1469.7786 1470.2779 1473.4499 1474.3743 1477.4209 1481.7432 1482.8887 1485.2813 1487.5749 1488.2955 1577.4453 1590.6178 1595.3098 1615.1633 1626.9576 2854.3860 2879.2825 2899.9449 2947.1662 2964.4552 2977.9841 2980.7299 2981.3063 2990.1284 3010.1521 3025.0499 3027.8382 3029.5534 3035.1483 3036.4647 3049.1598 3072.3709 3082.7072 3091.1050 3092.3636 3109.1188 3116.3342 3126.3130 3134.2590 3138.2513 3149.9804 3150.6099 3164.1313 3170.3127 3561.1914 4.7630 4.6151 4.3428 4.9768 4.0029 4.3995 3.7310 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