Gaussian 09 GINC-KIMIK2020 CBGUSER 000081581 EM64L-G09RevD.01 13-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 296.2374999999998 0 1 AuxInfo=1/0/N:21,24,18,22,23,15,16,19,20,12,13,5,6,7,8,11,9,17,14,10,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,24.1/rA:50O1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s3s4;s4;s2;s10;s10;s11;s12;s13;s1s3;s15s16;s14;s14;s17;s19;s20;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s3;s12;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22858.inp" -scrdir="/scratch/" chk=000081581.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 000081581 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 16 14 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 21 22 22 23 23 24 17 7 8 11 9 17 37 5 6 9 10 7 25 26 8 27 28 29 30 31 32 33 34 12 13 14 35 36 15 38 16 39 19 20 18 40 18 41 21 42 22 43 23 44 45 46 47 24 48 24 49 50 1.2283 1.4673 1.4674 1.4624 1.4375 1.3885 1.0156 1.5557 1.5561 1.5452 1.5436 1.5329 1.101 1.0939 1.535 1.094 1.1004 1.0966 1.0933 1.097 1.0972 1.0964 1.0961 1.3912 1.391 1.5056 1.0992 1.0985 1.395 1.0828 1.3949 1.0835 1.3879 1.3879 1.3947 1.0861 1.3949 1.0862 1.5051 1.086 1.3949 1.0864 1.3948 1.0864 1.0934 1.0934 1.0937 1.3948 1.0861 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 9 17 5 5 5 6 6 9 4 4 4 7 7 25 4 4 4 8 8 27 2 2 2 5 5 29 2 2 2 6 6 31 3 3 3 4 4 33 4 4 12 2 2 2 14 14 35 10 10 15 10 10 16 11 11 19 12 12 18 13 13 18 1 1 3 15 15 16 14 14 22 14 14 23 17 17 17 45 45 46 19 19 24 20 20 24 22 22 23 2 2 2 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 8 11 11 17 37 37 6 9 10 9 10 10 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 4 33 34 33 34 34 12 13 13 14 35 36 35 36 36 15 38 38 16 39 39 19 20 20 18 40 40 18 41 41 3 21 21 16 42 42 22 43 43 23 44 44 45 46 47 46 47 47 24 48 48 24 49 49 23 50 50 111.4704 110.6353 110.6209 123.4306 118.1616 118.215 105.5147 108.881 112.4563 107.922 114.9318 106.9576 112.4237 108.4895 113.3879 107.5968 110.4318 103.986 113.0572 113.5526 108.9407 108.4385 107.5037 104.8686 110.8109 111.6206 111.3944 110.7087 104.0211 108.0005 111.2451 109.4488 110.9667 107.9028 110.0841 107.0523 109.5838 110.0929 107.0818 111.2463 111.3268 107.405 119.7281 119.7287 120.5431 111.8753 111.3567 109.8888 109.5735 108.3412 105.571 119.7282 123.3403 116.9067 119.7296 123.0367 117.2296 119.5054 119.4997 120.9948 119.9932 120.0444 119.9611 119.9962 120.0298 119.9736 125.6344 121.8408 112.5161 120.0096 119.9983 119.9918 119.5065 121.3939 119.0926 119.5038 121.1131 119.383 109.7338 109.5638 110.11 109.1672 108.7602 109.486 119.996 120.0037 119.9999 119.9969 120.0098 119.9932 120.002 120.0011 119.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 17 17 17 37 37 37 9 9 37 37 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 6 6 9 9 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 13 13 4 4 12 12 2 2 35 35 36 36 10 10 38 38 10 10 39 39 11 11 20 20 11 11 19 19 12 12 40 40 13 13 41 41 1 1 1 3 3 3 14 14 43 43 14 14 44 44 19 19 48 48 20 20 49 49 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 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 29 30 5 29 30 6 31 32 6 31 32 14 35 36 14 35 36 4 33 34 4 33 34 1 21 1 21 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 3 33 34 3 33 34 3 33 34 12 13 12 13 12 13 2 29 30 2 29 30 2 29 30 2 31 32 2 31 32 2 31 32 15 38 15 38 16 39 16 39 19 20 19 20 19 20 18 40 18 40 18 41 18 41 22 43 22 43 23 44 23 44 16 42 16 42 15 42 15 42 45 46 47 45 46 47 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 50 58.453 -65.4351 173.7481 -178.0081 58.1038 -62.7129 -57.2245 -176.372 65.7007 179.2284 60.0809 -57.8464 60.0014 -62.9975 -179.6108 -175.9711 61.0301 -55.5833 -119.9952 2.6677 119.1306 65.1485 -172.1886 -55.7257 -0.0017 178.9389 174.852 -6.2074 54.9697 -63.9009 -178.879 170.5935 51.7229 -63.2552 -71.0535 170.0758 55.0978 -53.8767 -177.9691 65.5733 -170.1561 65.7515 -50.7061 70.6096 -53.4828 -169.9404 -177.6442 60.3808 -59.3766 -63.5823 174.4426 54.6853 60.5975 -61.3776 178.8651 -29.999 150.0227 -150.7503 29.2714 89.4799 -90.4984 -59.1488 65.2598 -178.96 60.2436 -175.3478 -59.5676 173.1186 -62.4729 53.3074 56.7692 176.8363 -66.6613 -176.3825 -56.3154 60.1869 -63.5048 56.5623 173.0646 -179.9765 -1.8433 0.0016 178.1348 179.9865 0.7368 0.0084 -179.2413 -90.0178 89.9932 33.9865 -146.0025 148.6959 -31.2931 -0.0063 179.5718 -178.2575 1.3207 -0.0136 -179.7798 179.279 -0.4872 -179.9875 -0.9561 0.0013 179.0327 179.9862 -0.1409 -0.0027 179.8703 0.0011 179.8477 -179.5774 0.2692 0.0089 -179.8378 179.7752 -0.0714 -8.5575 111.2878 -128.2404 172.456 -67.6987 52.7731 -0.0001 179.786 -179.054 0.7322 0.0029 179.9728 -179.8723 0.0976 0.0004 179.9489 -179.7858 0.1628 -0.0017 -179.9503 -179.9716 0.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16534 LenP2D= 51595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.32D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00195 0.00216 0.00238 0.00337 0.00555 0.00921 0.00968 0.01108 0.01356 0.01631 0.01766 0.01862 0.01997 0.02020 0.02143 0.02155 0.02157 0.02157 0.02157 0.02160 0.02163 0.02164 0.02171 0.02178 0.02182 0.02200 0.02205 0.02228 0.02268 0.02406 0.03698 0.03840 0.04074 0.04157 0.04389 0.04735 0.05004 0.05137 0.05387 0.05431 0.05786 0.05875 0.05988 0.06538 0.06858 0.07093 0.07339 0.07491 0.08265 0.08420 0.08892 0.08967 0.09246 0.09440 0.09849 0.10023 0.12406 0.13084 0.13435 0.13680 0.15452 0.15597 0.15828 0.15868 0.15972 0.15995 0.15997 0.15999 0.16000 0.16000 0.16002 0.16043 0.16053 0.16139 0.16258 0.16472 0.18464 0.19914 0.21361 0.21983 0.22003 0.22011 0.22013 0.22296 0.22669 0.23455 0.23778 0.24654 0.25261 0.25455 0.26323 0.26715 0.27592 0.28342 0.29071 0.29522 0.30743 0.31892 0.32154 0.33564 0.33617 0.33695 0.33885 0.33929 0.34028 0.34080 0.34141 0.34279 0.34323 0.34362 0.34408 0.34435 0.34476 0.34550 0.34570 0.35197 0.35229 0.35243 0.35261 0.35267 0.35270 0.35272 0.35275 0.35510 0.35715 0.35922 0.38177 0.40406 0.42250 0.42339 0.42900 0.42994 0.45096 0.45884 0.46168 0.46513 0.46550 0.46967 0.47142 0.47275 0.47528 0.49133 0.87283 RFO step: Lambda=-2.07980074D-08. 1 2 0.00079761 0.00000032 0.00000020 0.00000007 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 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 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0.00030 0.00023 0.00030 -0.00003 0.00005 -0.00024 -0.00024 0.00002 0.00002 -0.00064 -0.00042 -0.00066 -0.00044 -0.00062 -0.00040 0.00002 0.00006 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00017 0.00017 -0.00005 -0.00005 -0.00016 -0.00032 0.00005 -0.00011 -0.00001 -0.00004 -0.00005 -0.00008 0.00000 0.00004 0.00001 0.00004 0.00034 0.00019 0.00016 0.00041 0.00026 0.00023 0.00002 0.00005 0.00002 0.00005 -0.00002 0.00001 0.00015 0.00017 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 2.39755 2.80758 2.80202 2.80026 2.77138 2.62524 1.92806 2.95401 2.94666 2.96500 2.92583 2.90589 2.09428 2.08863 2.91886 2.09425 2.09390 2.11664 2.08734 2.09202 2.11413 2.08660 2.09687 2.68672 2.68191 2.88465 2.11760 2.09678 2.66489 2.07093 2.67250 2.06809 2.67668 2.67965 2.67205 2.07063 2.66748 2.07174 2.88510 2.07060 2.67259 2.07426 2.66855 2.07074 2.08458 2.08630 2.08681 2.67158 2.07129 2.67485 2.07174 2.07104 1.93602 1.96219 1.95628 2.13506 2.07347 2.07349 1.85894 1.86062 1.94695 1.90535 1.98858 1.89878 1.97040 1.89440 1.92951 1.88865 1.90632 1.87148 1.98918 1.94674 1.87740 1.90230 1.87377 1.86910 1.93057 1.93851 1.88947 1.91699 1.91303 1.87411 1.93311 1.89048 1.93962 1.90457 1.92291 1.87153 1.99618 1.84581 1.92086 1.92853 1.88773 1.88177 2.08562 2.14854 2.04781 1.97687 1.95400 1.86739 1.90465 1.89999 1.85601 2.12174 2.09412 2.06706 2.11942 2.10022 2.06354 2.10390 2.10418 2.07431 2.09942 2.08747 2.09621 2.10052 2.08763 2.09504 2.13675 2.13143 2.01500 2.07735 2.10239 2.10341 2.10724 2.08581 2.09013 2.10429 2.06483 2.11398 1.90379 1.89923 1.98424 1.87302 1.90276 1.89765 2.09563 2.09233 2.09520 2.09896 2.09180 2.09243 2.08591 2.09826 2.09901 1.04581 -1.08760 -3.14107 -3.03144 1.11833 -0.93513 -1.01577 -3.10386 1.12775 3.05821 0.97012 -1.08146 1.21485 -0.94782 -2.97468 -2.87336 1.24716 -0.77970 -2.10607 0.02010 2.04814 0.98321 3.10938 -1.14576 -0.04871 3.09200 -3.13799 0.00272 0.91937 -1.17441 3.06068 2.95220 0.85841 -1.18968 -1.26044 2.92896 0.88087 -0.89911 -3.06241 1.17606 -2.90182 1.21808 -0.82665 1.25498 -0.90832 -2.95304 3.08589 1.00570 -1.05030 -1.19568 3.00732 0.95132 0.98409 -1.09609 3.13109 -0.92213 2.27389 -3.02766 0.16836 1.12550 -1.96167 -1.02359 1.12238 -3.10573 1.07350 -3.06371 -1.00864 3.10540 -1.03181 1.02326 0.97556 3.05517 -1.17762 -3.12057 -1.04096 1.00944 -1.10168 0.97793 3.02832 -3.10435 0.01198 -0.01408 3.10225 3.10134 -0.03777 0.01307 -3.12603 -2.51828 0.66661 -0.32888 2.85601 1.68995 -1.40835 0.00426 3.13172 -3.11246 0.01501 -0.00226 3.13959 3.13689 -0.00444 -3.08992 0.05456 0.00911 -3.12960 3.09420 -0.06124 -0.00482 3.12293 0.00700 3.14020 -3.12040 0.01280 -0.00798 -3.14118 3.13335 0.00016 -0.92985 1.10837 -3.05727 2.21262 -2.03234 0.08520 -0.00607 -3.14069 3.13263 -0.00199 -0.00251 3.13974 -3.12986 0.01239 -0.00136 -3.13757 3.13324 -0.00296 0.00562 -3.14136 -3.13663 -0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.004403 0.000798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.846946e-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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 21 22 22 23 23 24 17 7 8 11 9 17 37 5 6 9 10 7 25 26 8 27 28 29 30 31 32 33 34 12 13 14 35 36 15 38 16 39 19 20 18 40 18 41 21 42 22 43 23 44 45 46 47 24 48 24 49 50 1.2687 1.4857 1.4828 1.4818 1.4665 1.3893 1.0203 1.5632 1.5593 1.569 1.5483 1.5377 1.1082 1.1053 1.5446 1.1082 1.108 1.1201 1.1046 1.1071 1.1188 1.1042 1.1096 1.4218 1.4192 1.5265 1.1206 1.1096 1.4102 1.0959 1.4142 1.0944 1.4165 1.418 1.414 1.0957 1.4116 1.0963 1.5268 1.0957 1.4143 1.0977 1.4121 1.0958 1.1031 1.104 1.1043 1.4138 1.0961 1.4155 1.0963 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 9 9 17 5 5 5 6 6 9 4 4 4 7 7 25 4 4 4 8 8 27 2 2 2 5 5 29 2 2 2 6 6 31 3 3 3 4 4 33 4 4 12 2 2 2 14 14 35 10 10 15 10 10 16 11 11 19 12 12 18 13 13 18 1 1 3 15 15 16 14 14 22 14 14 23 17 17 17 45 45 46 19 19 24 20 20 24 22 22 23 2 2 2 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 8 11 11 17 37 37 6 9 10 9 10 10 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 4 33 34 33 34 34 12 13 13 14 35 36 35 36 36 15 38 38 16 39 39 19 20 20 18 40 40 18 41 41 3 21 21 16 42 42 22 43 43 23 44 44 45 46 47 46 47 47 24 48 48 24 49 49 23 50 50 110.9277 112.4283 112.0825 122.3295 118.8025 118.8013 106.511 106.6057 111.5462 109.1669 113.9394 108.7959 112.8965 108.5422 110.548 108.2109 109.2242 107.2316 113.9765 111.5373 107.5658 108.9937 107.3573 107.092 110.6123 111.0692 108.257 109.8376 109.6115 107.3753 110.7635 108.3145 111.1286 109.1227 110.1768 107.2301 114.3782 105.7557 110.0553 110.4969 108.157 107.817 119.4943 123.1068 117.33 113.2674 111.9579 106.9947 109.1252 108.8595 106.3419 121.5671 119.9804 118.4371 121.4344 120.3307 118.2347 120.5396 120.5676 118.8479 120.2878 119.6033 120.1039 120.3508 119.612 120.0372 122.4249 122.1292 115.4459 119.0238 120.4581 120.5164 120.7369 119.5055 119.7574 120.5678 118.3074 121.12 109.0807 108.8224 113.6784 107.3205 109.0167 108.7312 120.07 119.8818 120.047 120.2614 119.8507 119.8879 119.5138 120.2219 120.2635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 17 17 17 37 37 37 9 9 37 37 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 6 6 9 9 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 13 13 4 4 12 12 2 2 35 35 36 36 10 10 38 38 10 10 39 39 11 11 20 20 11 11 19 19 12 12 40 40 13 13 41 41 1 1 1 3 3 3 14 14 43 43 14 14 44 44 19 19 48 48 20 20 49 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 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 29 30 5 29 30 6 31 32 6 31 32 14 35 36 14 35 36 4 33 34 4 33 34 1 21 1 21 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 3 33 34 3 33 34 3 33 34 12 13 12 13 12 13 2 29 30 2 29 30 2 29 30 2 31 32 2 31 32 2 31 32 15 38 15 38 16 39 16 39 19 20 19 20 19 20 18 40 18 40 18 41 18 41 22 43 22 43 23 44 23 44 16 42 16 42 15 42 15 42 45 46 47 45 46 47 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 59.9207 -62.3175 -179.968 -173.6898 64.072 -53.5785 -58.1896 -177.8285 64.6285 175.2295 55.5906 -61.9524 69.5802 -54.3301 -170.4626 -164.6548 71.4349 -44.6976 -120.595 1.2277 117.4236 56.399 178.2217 -65.5824 -2.789 177.1643 -179.783 0.1703 52.6741 -67.2915 175.3594 169.1451 49.1795 -68.1696 -72.2198 167.8147 50.4655 -51.5027 -175.4519 67.3958 -166.2489 69.8018 -47.3505 71.9124 -52.0369 -169.1891 176.8021 57.6148 -60.1841 -68.5128 172.2999 54.501 56.383 -62.8043 179.3967 -52.8412 130.262 -173.4787 9.6244 64.4779 -112.419 -58.6516 64.305 -177.9484 61.5041 -175.5393 -57.7927 177.9272 -59.1162 58.6304 55.8789 175.0317 -67.4897 -178.8118 -59.6589 57.8197 -63.1381 56.0147 173.4933 -177.8793 0.6692 -0.8051 177.7434 177.7073 -2.15 0.7476 -179.1097 -144.2503 38.2178 -18.8056 163.6625 96.8623 -80.6696 0.2426 179.4312 -178.3276 0.861 -0.129 179.8859 179.7313 -0.2538 -177.0491 3.1161 0.5248 -179.31 177.2942 -3.4902 -0.279 178.9366 0.4017 179.9227 -178.7829 0.7381 -0.4575 -179.9782 179.5275 0.0068 -53.2962 63.4943 -175.1779 126.7503 -116.4592 4.8687 -0.349 -179.9514 179.4853 -0.117 -0.1427 179.8933 -179.336 0.7 -0.0791 -179.7699 179.5226 -0.1682 0.323 -179.9864 -179.7131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2374999999998 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2.169511 6.480625 5.861650 8.268292 6.537867 2.644544 3.453927 9.258324 4.052611 4.619498 4.863303 4.675866 4.839604 4.965408 4.760147 2.563224 2.949936 3.179830 2.685671 6.726771 6.383552 0.000000 8.951588 2.094729 7.099641 4.926999 4.579640 3.996192 3.393649 2.554861 6.258710 5.565620 1.109568 6.623147 5.618028 2.157834 7.540196 6.674509 8.386382 7.568992 3.111654 2.995024 9.284986 4.350644 4.266333 4.820417 4.735810 5.494361 4.624252 4.165408 3.716225 3.691359 2.269713 2.900489 6.985922 6.186352 1.785110 0.000000 3.228039 5.347394 1.020285 2.866599 4.295686 2.904392 5.371995 4.383403 2.152569 3.335953 6.721143 4.249476 3.612505 7.824937 5.180862 4.672171 2.082507 5.371497 9.085815 7.844534 2.582672 10.196653 9.102590 10.208487 4.448920 4.802213 2.382521 3.067429 5.647045 6.320770 4.809301 4.696951 2.987683 2.566033 7.086183 6.867161 0.000000 3.508961 4.995038 3.775393 2.760607 2.854735 4.285700 3.813276 4.977788 3.005112 2.186239 6.157574 1.095898 3.428123 6.874865 2.159039 3.905432 3.945007 3.430559 7.679861 7.152694 5.264717 8.633564 8.161958 8.856441 3.675921 2.151493 4.754789 4.889617 3.576626 4.365077 6.049788 4.888814 2.403295 3.894571 6.100762 6.958526 4.569518 0.000000 5.328888 4.084339 3.754735 2.839788 4.075420 2.590356 4.197096 2.859424 3.864440 2.186435 4.976084 3.429598 1.094387 6.399684 3.906240 2.159194 4.573446 3.429215 7.349333 7.042146 5.032644 8.685766 8.423510 9.165767 4.850488 4.653026 2.111293 3.650085 3.853080 5.293193 3.439007 2.255355 4.553422 4.610404 4.832893 5.123270 3.473091 4.350899 0.000000 4.633049 6.745276 5.362532 4.737533 5.081200 6.046704 5.620101 6.521330 5.106928 3.456923 7.656540 2.171603 3.907834 8.509460 1.095730 3.431593 5.112811 2.180421 9.075410 9.077013 5.983106 10.107740 10.103860 10.589188 6.041311 4.451401 6.226934 6.886258 4.948523 6.192445 7.565101 6.033336 4.588448 6.140418 7.269948 8.428337 6.028614 2.473392 5.001836 0.000000 6.118663 6.108135 5.342189 4.784105 5.856031 4.992995 5.892248 5.098425 5.651667 3.457171 6.751997 3.906387 2.175815 8.138616 3.432151 1.096318 5.603477 2.178003 8.806861 8.996591 5.770356 10.161148 10.322527 10.856599 6.820574 6.069351 4.543324 6.070656 5.158301 6.883161 5.704474 4.202942 5.995988 6.614383 6.254793 6.999848 5.241714 5.001677 2.473710 4.343744 0.000000 5.854123 7.212486 6.017779 5.510416 6.261415 6.338845 6.477880 6.591541 6.154109 3.963358 7.923828 3.443977 3.446810 9.070786 2.184200 2.182630 5.858775 1.095717 9.591209 9.887319 6.231485 10.812562 11.071877 11.503550 7.307429 6.016296 6.173139 7.369702 5.621463 7.267793 7.453704 5.789166 6.037576 7.239863 7.351843 8.466614 6.322396 4.333613 4.332520 2.519041 2.516736 0.000000 10.626437 4.061819 9.271074 6.756776 5.846293 6.469237 4.328537 5.113519 8.175020 7.057504 2.756925 7.598562 7.288991 2.177774 8.276343 7.994616 10.384682 8.464526 1.097654 3.435727 11.487259 2.178523 3.917324 3.442642 6.158333 6.289016 7.270856 6.774482 4.264332 3.916169 5.324860 5.075290 8.548924 8.232084 2.391341 3.271637 9.313552 7.761554 7.192325 8.882640 8.400510 9.183008 0.000000 8.576193 2.634926 6.982733 4.947677 3.973630 4.459898 3.310693 3.838352 5.783597 6.134205 2.737212 6.927339 6.827766 2.164532 8.159848 8.078625 8.252219 8.682257 3.425425 1.095800 9.430531 3.919204 2.189622 3.451705 3.456979 4.749788 5.443952 4.024201 4.284569 2.984672 3.914026 4.715954 6.303743 5.291604 3.786029 3.052457 7.008931 6.788182 6.600233 8.865173 8.727321 9.702852 4.329783 0.000000 2.732513 8.567719 3.224482 5.705951 6.971681 6.230548 8.272245 7.692224 4.532164 5.659481 9.973607 5.846641 5.911025 11.020053 6.280288 6.340136 2.156154 6.525323 12.227995 10.991363 1.103120 13.293608 12.159900 13.266492 7.138007 7.039488 5.716138 6.381661 8.406155 9.132213 8.191372 7.841195 4.577518 5.003349 10.237134 10.218078 3.404583 5.987511 6.122324 6.726340 6.836300 7.138720 12.427919 10.152358 0.000000 2.790326 8.058880 3.159688 5.216658 6.594622 5.793501 7.713023 7.083631 4.454332 4.724658 9.367137 4.869248 4.692135 10.537302 5.013525 4.839765 2.153478 5.007876 11.641904 10.734832 1.104005 12.803803 11.979510 12.963189 7.026480 6.640194 5.194004 6.246750 7.622605 8.653140 7.656860 6.987629 4.528730 5.237676 9.448860 9.635591 3.303248 5.276709 5.001607 5.520279 5.247513 5.520993 11.692316 10.012188 1.777878 0.000000 3.367262 7.504286 2.580425 4.891543 6.349672 5.050674 7.452685 6.429352 4.046651 4.857528 8.830006 5.439137 4.809928 10.006788 5.938303 5.365807 2.214647 5.914584 11.227786 10.083841 1.104294 12.378983 11.346358 12.437343 6.580837 6.660281 4.320672 5.287967 7.562541 8.421092 6.796738 6.533914 4.489628 4.546293 9.080347 8.937312 2.246776 5.832397 4.763019 6.639782 5.714989 6.609335 11.372347 9.255133 1.797277 1.794797 0.000000 12.261892 5.867446 11.033869 8.541854 7.345680 8.357434 5.992418 7.155859 9.778901 9.045148 4.733201 9.440437 9.504464 3.450361 10.207249 10.269456 12.147382 10.604286 2.178564 3.919662 13.376958 1.096080 3.439447 2.179878 7.393400 7.651435 9.281636 8.431585 6.170188 5.209368 7.328286 7.338774 10.037844 9.654543 4.735034 5.202687 11.165261 9.370454 9.470099 10.676949 10.773916 11.335264 2.505144 5.015205 14.234000 13.675196 13.320910 0.000000 10.540761 4.996237 9.201686 7.204590 5.969973 6.928590 5.312841 6.318954 7.894723 8.356064 4.732767 8.919979 9.169224 3.448706 10.125786 10.350232 10.390172 10.793689 3.916005 2.176515 11.666299 3.438326 1.096315 2.179910 5.357769 6.451672 7.941932 6.438877 6.195904 4.557031 6.387697 7.108567 8.214866 7.312577 5.584740 5.078637 9.336981 8.590169 9.042454 10.674631 11.047032 11.776043 5.013620 2.524229 12.303728 12.279159 11.574165 4.346817 0.000000 12.233041 6.226452 11.013222 8.731701 7.403476 8.548362 6.384858 7.631293 9.671150 9.591841 5.468075 10.010992 10.296217 3.942550 11.018815 11.282667 12.158205 11.623740 3.444309 3.445624 13.462982 2.181646 2.183641 1.095949 7.082097 7.726787 9.561695 8.307080 6.950039 5.471938 7.750133 8.148749 9.905221 9.284400 5.938613 5.891741 11.183622 9.733806 10.242289 11.477448 11.918868 12.486570 4.348813 4.360702 14.188383 13.939172 13.416385 2.514219 2.514107 0.000000 0.4904261 0.1060263 0.0977229 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= 273 274 277 280 280 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16323 LenP2D= 50640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.28D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 273 276 277 277 277 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -998.731797478641 -998.781633081559 -0.049835602918 -999.037331309545 -0.255698227986 -998.123411161641 0.913920147904 -999.104687075703 -0.981275914062 -999.190583682708 -0.085896607005 -999.192012416620 -0.001428733912 -999.192225869689 -0.000213453069 -999.192249020780 -0.000023151091 -999.191813070428 0.000435950352 -999.191812651052 0.000000419376 -999.191813868037 -0.000001216985 -999.191814335996 -0.000000467958 -999.191814437880 -0.000000101884 -999.191814443150 -0.000000005270 -999.191814443429 -0.000000000279 -999.191814443423 0.000000000006 -999.191814443 17 9.954611410691e+02 -6.392858372814e+03 2.363801664184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.59873311e-01 3.93840561e-01 -1.16745949e+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 8 7 7 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 0.002913767 -0.022220832 0.048418611 -0.001439091 0.006372145 0.003233859 0.020172084 0.003221363 0.006575214 -0.007054129 0.002133862 0.007931160 0.004572014 0.005822423 -0.006846665 -0.005373989 -0.003881689 0.000243897 0.008992740 0.012473962 0.016317064 0.006427198 0.009146195 0.002416554 -0.005314033 0.002480363 0.001146712 -0.024844136 0.031526347 -0.000012329 -0.010450581 0.004232535 -0.005459348 0.003358053 -0.011900577 0.008158011 0.008300583 -0.005960345 -0.010429048 0.020260518 -0.000649265 -0.018963282 0.000883954 -0.007182538 0.006284886 0.006127028 -0.002692642 -0.007713117 -0.007435615 0.017786319 -0.039312687 0.005821208 -0.012959881 -0.002830330 -0.005444001 -0.013145994 0.007347378 -0.007960068 0.011202030 -0.000479699 0.007036375 0.002992249 -0.003704649 -0.002247368 -0.010205716 0.007785841 -0.007987499 0.010131050 0.000342381 -0.010747666 -0.000260257 0.008103570 -0.001518295 0.005886939 -0.001713447 0.003588784 -0.006688391 0.003756322 0.006980162 -0.002924654 -0.005244900 -0.002541042 0.003836333 0.005133785 0.003489018 -0.013423875 -0.002920046 -0.010222467 -0.001665103 -0.002523484 -0.004748876 0.002755840 -0.004929969 0.005042793 -0.012761458 -0.005157133 0.005219659 -0.003242816 0.001965464 -0.010504894 0.005531856 0.004208852 0.004023937 -0.013909717 -0.002812994 0.002425082 0.005688716 -0.004227694 0.000167974 0.001262052 -0.002856968 -0.005404668 0.005101563 0.004287600 -0.003117052 0.006885050 -0.002953851 -0.000231404 -0.004830271 0.004629851 0.003616824 -0.001367043 -0.005766153 0.002963210 -0.006221379 -0.001191319 0.005316943 -0.003912950 -0.002076651 0.003310482 0.004002680 -0.004441588 0.003302225 -0.001331565 0.001191800 0.000629410 -0.003339199 -0.007501909 0.001378744 0.006825639 -0.005543384 -0.001315855 -0.005343320 0.004130364 -0.004793665 0.004997736 0.000059004 -0.005624372 -0.000273771 0.003944463 0.048418611 0.009170023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.217916816251 -999.217939437998 -0.000022621747 -999.217939317427 0.000000120571 -999.217939533848 -0.000000216422 -999.217939579227 -0.000000045379 -999.217939588696 -0.000000009469 -999.217939589039 -0.000000000344 -999.217939589021 0.000000000018 -999.217939589 8 9.939809088202e+02 -6.305537636209e+03 2.321056409480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.720505 -14.021629 -13.989856 -9.993945 -9.929076 -9.924479 -9.923824 -9.921514 -9.912923 -9.912837 -9.910216 -9.904102 -9.903660 -9.902653 -9.902590 -9.902541 -9.902289 -9.902192 -9.901964 -9.901574 -9.899044 -9.897582 -9.896586 -9.895073 -0.934441 -0.846667 -0.837871 -0.778776 -0.771165 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0.239467 0.244907 0.250857 0.254177 0.264225 0.268508 0.274774 0.276195 0.282342 0.289491 0.291015 0.298711 0.299983 0.306414 0.313025 0.314913 0.321805 0.329054 0.337916 0.339112 0.341159 0.347792 0.351947 0.358036 0.365792 0.368198 0.370371 0.371035 0.375593 0.381153 0.388751 0.393103 0.394160 0.400376 0.406366 0.408133 0.412703 0.415637 0.421757 0.425155 0.434731 0.437168 0.439420 0.448170 0.448414 0.459909 0.468516 0.471111 0.481943 0.490894 0.496853 0.507418 0.512286 0.522154 0.531492 0.540922 0.549590 0.555830 0.568322 0.587911 0.589791 0.604409 0.612681 0.621973 0.627363 0.631229 0.633477 0.637818 0.651704 0.663987 0.672081 0.675843 0.693601 0.721585 0.723809 0.725209 0.758984 0.760561 0.779640 0.807796 0.826907 0.842229 0.853761 0.867547 0.872669 0.880744 0.897631 0.901875 0.910336 0.919295 0.922966 0.934827 0.955214 0.959037 0.971618 0.977578 0.990889 1.009545 1.011247 1.011419 1.024987 1.042863 1.047316 1.054891 1.060475 1.069144 1.075708 1.079003 1.109838 1.123707 1.138026 1.149702 1.154037 1.170908 1.182162 1.189681 1.196757 1.207467 1.224207 1.246289 1.258935 1.267149 1.281497 1.303917 1.330515 1.340249 1.376212 1.407990 1.445622 1.488995 1.498730 1.523689 1.568848 1.606764 1.703346 22.330229 22.352932 22.410832 22.518289 22.539861 22.560557 22.563844 22.571278 22.605500 22.611563 22.618252 22.633208 22.656215 22.669426 22.681350 22.685143 22.693573 22.711972 22.728396 22.781609 22.789441 31.499585 31.555872 41.566310 29.117808 22.045618 22.048778 15.959178 15.957310 15.958806 15.957122 15.957620 15.957461 15.955039 15.955248 15.955414 15.955959 15.955819 15.955844 15.956234 15.956324 15.954319 15.955669 15.955010 15.954161 15.955352 15.954497 15.956137 2.444061 1.696349 2.062100 1.481243 1.496530 1.473103 1.523899 1.438778 1.512921 1.600507 1.603113 1.609802 1.538664 1.581669 1.370627 1.511271 1.422518 1.466788 1.474191 1.626288 1.433031 1.161581 1.095777 1.136975 1.196475 1.186181 1.201061 1.311902 1.274757 1.239970 1.227822 1.254029 1.298927 1.221595 1.131599 1.198493 1.214093 1.194319 1.220555 1.206561 1.222825 1.247254 1.405333 1.750754 1.495416 1.331792 1.029945 1.146634 1.307868 1.253901 1.326233 1.448789 1.362352 1.432357 1.524074 1.416190 1.169590 1.128584 1.296610 1.189643 1.865776 2.341906 1.665780 1.396377 1.362571 1.413633 1.394549 2.090014 1.255173 1.147944 1.239431 1.373025 1.471413 1.356909 1.282032 1.326943 1.263626 1.382114 1.265401 1.237636 1.335472 1.140287 1.132142 1.146522 1.173700 1.235576 1.290391 1.266423 1.295312 1.298001 1.250077 1.315242 1.279732 1.269940 1.153500 1.323903 1.376945 1.335810 1.263726 1.375599 1.399738 1.376838 1.273823 1.200289 1.293897 1.319504 1.509240 1.355115 1.404898 1.288095 1.463686 1.380893 1.464601 1.275808 1.186863 1.292850 1.516187 1.321428 1.459077 1.395938 1.731441 1.369016 1.703406 1.710367 1.637538 1.562606 1.497415 1.779306 1.662763 1.922968 1.548384 1.582177 1.882691 1.893177 2.011215 1.881237 1.775368 1.737492 1.824441 1.940220 1.839279 1.917426 2.242719 1.729886 2.059062 1.749339 1.954984 1.985967 2.147570 2.071979 1.980623 2.177730 2.179188 1.805025 1.849425 1.875158 2.029627 2.150554 2.022361 2.238496 2.115609 2.956044 1.891585 2.239078 2.007876 2.148058 2.110528 1.982242 2.187995 1.937347 2.108071 2.262527 2.552145 2.591113 2.115840 2.353878 2.810270 2.159905 2.130350 1.983338 2.132297 2.293672 2.755439 2.765670 2.442243 2.337473 2.356429 2.578448 2.388125 2.493872 2.914435 2.360278 2.541975 2.792980 2.561917 2.779394 2.869420 2.907535 2.894203 2.911492 2.911326 2.883389 2.922701 2.887950 2.747327 2.972931 2.943519 2.908398 2.852759 2.941179 2.924040 2.951275 2.891607 2.701824 2.904398 2.702996 2.827846 2.747531 2.737644 2.629466 2.691614 2.653299 2.590188 2.675214 2.718959 2.724258 2.684457 2.671793 2.707881 2.675038 2.743381 2.916878 3.014100 2.971082 2.756661 2.911315 2.934041 3.151652 3.224739 3.052420 2.968250 3.240069 4.025499 5.040478 57.407316 57.407514 57.406584 57.407993 57.411256 57.406128 57.406640 57.402776 57.410714 57.391774 57.392118 57.404531 57.389568 57.396777 57.388417 57.397242 57.396315 57.392838 57.395227 57.381258 57.382253 80.073439 80.072889 105.846103 9.939809088201D+02 PT13017S 2017-06-13T08:31:16.000+02:00 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 O N N 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 -0.233660 -0.026692 -0.344782 0.287798 -0.563957 -0.528709 -0.392918 -0.402286 -0.496280 0.492453 -0.531517 -0.391004 -0.406277 0.481616 -0.267570 -0.276842 0.236503 -0.244149 -0.401178 -0.418155 -0.812999 -0.256314 -0.239905 -0.244966 0.219483 0.203688 0.182668 0.224298 0.209117 0.244100 0.208457 0.207994 0.265626 0.233097 0.197018 0.216664 0.304922 0.232894 0.229120 0.228795 0.228177 0.230730 0.251868 0.243682 0.262594 0.244192 0.219442 0.231152 0.229660 0.232352 0.00000 -9.92448 -9.92382 -9.92151 -9.91292 -9.91284 -9.91022 -9.90410 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13251 0.85921 0.97124 0.86340 1.30460 1.03871 1.03630 0.45746 0.37310 0.24343 1.15941 0.83084 0.83103 0.76359 0.91350 1.16853 0.92573 0.07541 0.34945 0.06231 1.15918 0.83113 0.82611 0.70084 0.95765 1.15297 0.99634 0.09902 0.45766 0.18915 1.17437 0.81387 0.71901 0.57169 0.86062 0.84814 0.86384 -0.04078 -0.04375 -0.02316 1.17428 0.81409 0.72018 0.67304 0.86487 0.91376 0.88602 0.08272 0.18495 0.17342 1.17428 0.81408 0.71845 0.67899 0.88444 0.89609 0.88362 0.14215 0.20361 0.12133 1.17431 0.81415 0.72782 0.65417 0.91148 0.88555 0.83979 0.11645 0.16702 0.09653 1.17432 0.81415 0.72796 0.65549 0.84167 0.92847 0.86218 0.07547 0.18085 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0.71110 0.90046 0.93392 0.90079 0.19102 0.23734 0.18660 1.17442 0.81415 0.75530 0.51982 0.88956 0.90464 0.80801 0.12148 0.08460 0.14972 1.17442 0.81414 0.75477 0.52518 0.88041 0.90789 0.81440 0.02143 0.13309 0.20364 1.17442 0.81417 0.75493 0.53401 0.89577 0.88873 0.81745 0.15162 0.01232 0.20291 0.51188 0.28024 0.51506 0.28287 0.51580 0.30234 0.51249 0.27100 0.51055 0.28211 0.51549 0.25641 0.51654 0.27647 0.51307 0.28631 0.50685 0.24283 0.51393 0.26435 0.51146 0.29394 0.51242 0.26862 0.49845 0.20883 0.51750 0.25748 0.52060 0.24640 0.51625 0.25738 0.51685 0.26096 0.51604 0.25596 0.51634 0.25175 0.51241 0.22424 0.50446 0.24353 0.50365 0.24039 0.51119 0.28247 0.51637 0.25958 0.51641 0.25992 0.51608 0.25718 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 O N N 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 -0.279970 -0.079811 -0.370054 0.256145 -0.487319 -0.517042 -0.387267 -0.392635 -0.445006 0.472768 -0.479714 -0.370096 -0.421490 0.449411 -0.262771 -0.260263 0.275757 -0.246232 -0.448206 -0.380530 -0.776587 -0.221711 -0.229372 -0.246316 0.207887 0.202070 0.181866 0.216511 0.207339 0.228097 0.206991 0.200612 0.250315 0.221715 0.194595 0.218957 0.292717 0.225026 0.233003 0.226365 0.222195 0.228001 0.231917 0.263346 0.252011 0.255962 0.206342 0.224057 0.223676 0.226739 0.00000 -4.13530663e-01 1.52896142e-01 -1.39302685e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0511 0.3886 -3.5407 3.7138 -151.2893 -134.8293 -142.7744 1.9108 -19.5736 -3.3604 -8.3250 8.1350 0.1899 1.9108 -19.5736 -3.3604 -72.4220 -18.4835 -15.3688 17.0832 -30.4024 -49.3065 -21.8893 -15.9523 -2.0720 -37.3882 -11779.3644 -1970.8631 -1092.7914 98.7651 -699.7523 -109.7254 -125.4772 -68.9787 -153.9221 -2097.6295 -2330.6362 -503.2548 -69.7778 -45.3980 -102.7022 0 -999.2179396 8.65E-9 1.245E-5 -6.1894161,6.0482087,0.1412075,1.4206478,-14.5525263,-2.4983401 C01 [X(C21H26N2O1)] -0.4135307 0.1528961 -1.3930268 @ 0.000012839 -0.000012248 0.000039508 0.000029769 0.000028531 0.000001270 0.000029383 -0.000025646 0.000011268 -0.000016108 -0.000006228 -0.000003135 0.000016024 0.000007501 -0.000000013 0.000008412 0.000005030 0.000005475 -0.000010496 -0.000023072 -0.000005731 -0.000004226 -0.000009220 -0.000003574 0.000000012 0.000006646 0.000011910 0.000004978 -0.000027958 0.000013597 -0.000027545 -0.000014317 -0.000023023 -0.000012521 0.000027158 -0.000008890 -0.000006840 0.000016271 0.000003538 -0.000024055 -0.000043072 0.000013396 0.000008220 -0.000012123 -0.000005250 0.000001289 0.000000970 -0.000003398 -0.000034463 0.000022231 -0.000051923 -0.000005093 -0.000000873 0.000006194 0.000027176 0.000017400 -0.000015540 -0.000001871 0.000028689 -0.000007007 -0.000012291 0.000010350 0.000018541 -0.000014730 0.000016708 0.000002464 0.000011125 0.000001589 -0.000008240 -0.000002732 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296.2374999999998 AuxInfo=1/0/N:21,24,18,22,23,15,16,19,20,12,13,5,6,7,8,11,9,17,14,10,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,24.1/rA:50O1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s3s4;s4;s2;s10;s10;s11;s12;s13;s1s3;s15s16;s14;s14;s17;s19;s20;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s3;s12;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000081581 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:21,24,18,22,23,15,16,19,20,12,13,5,6,7,8,11,9,17,14,10,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,24.1/rA:50O1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s3s4;s4;s2;s10;s10;s11;s12;s13;s1s3;s15s16;s14;s14;s17;s19;s20;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s3;s12;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15176.inp" -scrdir="/scratch/" chk=000081581-Freq.chk nprocshared=8 mem=31GB #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 000081581 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 16 14 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000561 0.000089 0.161753 0.024396 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.077546e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1991.2824142797 292 680 292 87 87 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 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1.481771 6.796155 4.420529 3.819260 3.823401 2.466325 2.458913 5.806205 5.014202 0.000000 3.699607 4.804914 3.624333 2.566365 3.072069 3.920097 3.800361 4.530515 3.120453 1.421777 5.911343 0.000000 4.749640 4.302243 3.600496 2.609930 3.762620 2.973640 4.024363 3.358570 3.601327 1.419209 5.260747 2.426603 0.000000 9.309438 2.512520 7.798805 5.393731 4.417699 4.980003 3.088630 3.814687 6.638746 6.121223 1.526472 6.833942 6.577924 0.000000 4.338707 5.903900 4.621808 3.877590 4.417815 5.075336 4.919045 5.540212 4.407475 2.471690 6.843456 1.410184 2.812261 7.818534 0.000000 5.265663 5.504211 4.604321 3.908983 4.927315 4.385917 5.097418 4.630734 4.763160 2.471370 6.291024 2.810130 1.414228 7.598095 2.434886 0.000000 1.268694 6.600756 1.389270 3.645742 4.852997 4.436743 6.170753 5.877404 2.502005 3.657069 8.021492 3.856516 4.213753 9.011753 4.564707 4.871563 0.000000 5.095815 6.210201 5.051804 4.414816 5.201523 5.273161 5.483300 5.589934 5.102507 2.867641 7.017160 2.449353 2.451524 8.170265 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3.945007 3.430559 7.679861 7.152695 5.264717 8.633564 8.161959 8.856442 3.675922 2.151494 4.754789 4.889617 3.576625 4.365077 6.049788 4.888815 2.403295 3.894572 6.100763 6.958526 4.569518 0.000000 5.328888 4.084339 3.754736 2.839789 4.075420 2.590357 4.197097 2.859424 3.864440 2.186435 4.976084 3.429598 1.094386 6.399684 3.906240 2.159194 4.573447 3.429214 7.349334 7.042146 5.032644 8.685767 8.423511 9.165768 4.850489 4.653027 2.111294 3.650085 3.853080 5.293193 3.439008 2.255355 4.553421 4.610404 4.832893 5.123270 3.473091 4.350899 0.000000 4.633049 6.745276 5.362531 4.737533 5.081200 6.046704 5.620101 6.521330 5.106929 3.456923 7.656540 2.171603 3.907834 8.509460 1.095730 3.431593 5.112811 2.180421 9.075410 9.077013 5.983106 10.107740 10.103860 10.589188 6.041310 4.451401 6.226934 6.886258 4.948523 6.192445 7.565101 6.033336 4.588448 6.140418 7.269948 8.428337 6.028614 2.473391 5.001836 0.000000 6.118663 6.108134 5.342189 4.784105 5.856031 4.992995 5.892248 5.098424 5.651667 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5.013525 4.839765 2.153478 5.007876 11.641904 10.734832 1.104006 12.803803 11.979510 12.963189 7.026480 6.640195 5.194004 6.246750 7.622605 8.653140 7.656860 6.987629 4.528730 5.237676 9.448861 9.635590 3.303248 5.276709 5.001607 5.520279 5.247513 5.520993 11.692316 10.012188 1.777879 0.000000 3.367262 7.504285 2.580425 4.891543 6.349672 5.050674 7.452685 6.429352 4.046651 4.857528 8.830005 5.439136 4.809928 10.006788 5.938302 5.365808 2.214646 5.914584 11.227786 10.083840 1.104293 12.378983 11.346358 12.437342 6.580837 6.660281 4.320672 5.287966 7.562540 8.421092 6.796738 6.533914 4.489627 4.546293 9.080347 8.937311 2.246776 5.832397 4.763019 6.639782 5.714989 6.609335 11.372347 9.255132 1.797277 1.794798 0.000000 12.261892 5.867445 11.033868 8.541854 7.345680 8.357433 5.992418 7.155859 9.778901 9.045148 4.733201 9.440437 9.504463 3.450361 10.207248 10.269456 12.147382 10.604285 2.178564 3.919662 13.376957 1.096080 3.439447 2.179878 7.393400 7.651434 9.281635 8.431585 6.170189 5.209368 7.328285 7.338774 10.037844 9.654543 4.735034 5.202687 11.165261 9.370454 9.470099 10.676949 10.773915 11.335263 2.505144 5.015205 14.233999 13.675196 13.320909 0.000000 10.540762 4.996237 9.201686 7.204591 5.969974 6.928590 5.312842 6.318954 7.894723 8.356064 4.732768 8.919979 9.169224 3.448707 10.125786 10.350232 10.390173 10.793689 3.916004 2.176515 11.666299 3.438326 1.096316 2.179910 5.357770 6.451672 7.941932 6.438878 6.195904 4.557031 6.387697 7.108566 8.214867 7.312578 5.584741 5.078638 9.336981 8.590170 9.042455 10.674632 11.047033 11.776043 5.013620 2.524229 12.303728 12.279160 11.574165 4.346817 0.000000 12.233040 6.226452 11.013222 8.731702 7.403476 8.548361 6.384858 7.631294 9.671150 9.591841 5.468076 10.010991 10.296217 3.942551 11.018815 11.282667 12.158205 11.623740 3.444309 3.445624 13.462982 2.181647 2.183641 1.095949 7.082097 7.726786 9.561695 8.307081 6.950039 5.471938 7.750133 8.148749 9.905221 9.284400 5.938613 5.891742 11.183622 9.733807 10.242290 11.477448 11.918868 12.486569 4.348814 4.360702 14.188382 13.939172 13.416384 2.514219 2.514107 0.000000 C21H26N2O 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 0 296.2374999999998 AuxInfo=1/0/N:21,24,18,22,23,15,16,19,20,12,13,5,6,7,8,11,9,17,14,10,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,24.1/rA:50O1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s3s4;s4;s2;s10;s10;s11;s12;s13;s1s3;s15s16;s14;s14;s17;s19;s20;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s3;s12;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4904261 0.1060263 0.0977229 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= 19306 NPrTT= 97602 LenC2= 16323 LenP2D= 50640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.28D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 274 276 277 277 278 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -998.787216750591 -998.776721651672 0.010495098919 -999.036449528531 -0.259727876859 -998.343204801936 0.693244726595 -999.162423931455 -0.819219129520 -999.214204911783 -0.051780980327 -999.217541344669 -0.003336432886 -999.217668092408 -0.000126747739 -999.217680101442 -0.000012009034 -999.217920237378 -0.000240135936 -999.217919843032 0.000000394346 -999.217920723981 -0.000000880949 -999.217921074407 -0.000000350426 -999.217921150389 -0.000000075981 -999.217921151535 -0.000000001146 -999.217921151636 -0.000000000101 -999.217921151672 -0.000000000036 -999.217921152 17 9.939810601811e+02 -6.305538053083e+03 2.321056657470e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855781. IVT= 279018 IEndB= 279018 NGot= 4160749568 MDV= 3245470520 LenX= 3245470520 LenY= 3245384815 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= 42778 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 4160748772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591451. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.46D+02 6.02D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 9.10D+01 1.88D+00. 150 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 2.84D-01 4.20D-02. 150 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.02D-04 7.86D-04. 80 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.51D-08 1.38D-05. 4 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.35D-12 7.71D-08. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 8.17D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 687 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.969 18.818 221.548 14.695 6.503 194.870 398.669 47.721 424.157 23.492 19.034 403.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4641.500S 2017-06-13T08:41:03.000+02:00 -18.72050 -14.02162 -13.98985 -9.99394 -9.92908 -9.92448 -9.92383 -9.92151 -9.91291 -9.91284 -9.91021 -9.90411 -9.90365 -9.90266 -9.90258 -9.90254 -9.90228 -9.90220 -9.90198 -9.90157 -9.89906 -9.89758 -9.89658 -9.89506 -0.93444 -0.84666 -0.83787 -0.77878 -0.77117 -0.74230 -0.69449 -0.68552 -0.67528 -0.66954 -0.66923 -0.66483 -0.63346 -0.59886 -0.57374 -0.56101 -0.54249 -0.53783 -0.53225 -0.52708 -0.51480 -0.49032 -0.45890 -0.45665 -0.45103 -0.43398 -0.42000 -0.41439 -0.40921 -0.40823 -0.40300 -0.39859 -0.39157 -0.38858 -0.38458 -0.37688 -0.37083 -0.36690 -0.36204 -0.35500 -0.35111 -0.34622 -0.34324 -0.33169 -0.32650 -0.32032 -0.31785 -0.31106 -0.30705 -0.30595 -0.30145 -0.29570 -0.29413 -0.28186 -0.28039 -0.26835 -0.22352 -0.22216 -0.21852 -0.21563 -0.20689 -0.19333 -0.16717 -0.03663 -0.03530 -0.03429 -0.03377 -0.01197 0.04543 0.07186 0.07799 0.08634 0.09143 0.09743 0.10112 0.10245 0.10988 0.11351 0.11533 0.11793 0.12323 0.13209 0.13455 0.13678 0.14009 0.14231 0.14570 0.14793 0.15040 0.15421 0.15676 0.15957 0.16663 0.16909 0.17257 0.17464 0.17832 0.18183 0.19270 0.19480 0.19569 0.20021 0.20909 0.21106 0.21349 0.22110 0.22477 0.22925 0.23231 0.23947 0.24492 0.25087 0.25418 0.26422 0.26850 0.27478 0.27618 0.28235 0.28948 0.29117 0.29872 0.29994 0.30641 0.31303 0.31493 0.32180 0.32907 0.33791 0.33912 0.34116 0.34778 0.35193 0.35802 0.36579 0.36819 0.37036 0.37104 0.37559 0.38117 0.38875 0.39311 0.39416 0.40041 0.40646 0.40813 0.41271 0.41564 0.42175 0.42513 0.43472 0.43717 0.43943 0.44817 0.44843 0.45991 0.46853 0.47112 0.48196 0.49088 0.49684 0.50743 0.51230 0.52215 0.53148 0.54092 0.54960 0.55586 0.56833 0.58790 0.58979 0.60444 0.61266 0.62196 0.62735 0.63121 0.63346 0.63779 0.65173 0.66396 0.67205 0.67586 0.69360 0.72158 0.72382 0.72523 0.75895 0.76055 0.77964 0.80779 0.82692 0.84224 0.85378 0.86756 0.87272 0.88078 0.89764 0.90188 0.91034 0.91930 0.92297 0.93484 0.95522 0.95905 0.97162 0.97758 0.99088 1.00952 1.01124 1.01141 1.02500 1.04287 1.04731 1.05491 1.06048 1.06915 1.07570 1.07903 1.10986 1.12371 1.13804 1.14969 1.15403 1.17091 1.18217 1.18968 1.19675 1.20747 1.22420 1.24630 1.25895 1.26717 1.28150 1.30391 1.33050 1.34024 1.37623 1.40800 1.44562 1.48899 1.49873 1.52370 1.56886 1.60678 1.70337 22.33023 22.35293 22.41084 22.51829 22.53986 22.56057 22.56383 22.57128 22.60550 22.61156 22.61825 22.63321 22.65622 22.66943 22.68135 22.68515 22.69357 22.71198 22.72840 22.78162 22.78943 31.49959 31.55588 41.56631 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 O N N 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 -0.279979 -0.079912 -0.370098 0.256414 -0.486987 -0.517187 -0.387266 -0.392507 -0.445337 0.472580 -0.479586 -0.369958 -0.421515 0.449264 -0.262824 -0.260285 0.275784 -0.246196 -0.448131 -0.380510 -0.776571 -0.221723 -0.229388 -0.246292 0.207827 0.202011 0.181870 0.216503 0.207320 0.228083 0.206987 0.200566 0.250356 0.221780 0.194610 0.218942 0.292726 0.225046 0.233019 0.226374 0.222194 0.227985 0.231887 0.263334 0.252009 0.255950 0.206340 0.224074 0.223680 0.226734 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 O N N C C C C C C C C C C C C C C C C C C C C C -0.279979 -0.079912 -0.077371 0.256414 -0.077149 -0.118814 0.048137 0.015047 0.026799 0.472580 -0.066033 -0.144912 -0.188496 0.449264 -0.036450 -0.038091 0.275784 -0.018211 -0.216244 -0.117176 -0.062271 0.002350 -0.005708 -0.019558 0.00000 -4.18666596e-01 2.00894635e-01 1.38537636e+00 2.78969483e+02 1.88179886e+01 2.21547966e+02 1.46949580e+01 6.50344520e+00 1.94870268e+02 -6.5350 -0.0006 -0.0003 0.0005 3.2425 7.5064 18.1103 25.5874 31.2483 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7529 25.4521 31.1672 34.6077 40.5774 52.5092 61.7635 76.1000 88.0740 132.3510 159.0831 181.9896 198.3461 204.1428 239.4309 247.4909 279.5167 305.4970 318.9925 334.1063 351.4794 380.0558 406.0270 407.5652 422.8552 449.2523 465.1745 478.1915 494.4205 508.7728 532.6362 565.4578 591.8385 600.7813 609.8436 616.5462 617.8163 648.8485 691.9123 705.3110 706.5770 737.7258 768.6017 773.4956 807.6213 809.5919 828.1678 849.5161 859.8596 894.4508 910.7928 916.9270 939.8054 964.0855 972.6624 978.2200 982.4782 985.8053 989.8779 991.2896 993.2026 998.3559 1012.6574 1018.4636 1024.5045 1028.1535 1030.5408 1040.6845 1076.1420 1077.9017 1087.4122 1102.6478 1109.0393 1129.7054 1139.9394 1166.9591 1169.4892 1174.4539 1179.9464 1183.6370 1190.8766 1203.8464 1210.9226 1217.4428 1241.0045 1251.9712 1270.1189 1292.7953 1313.1161 1320.7546 1321.3266 1334.2209 1339.6610 1344.0992 1361.4177 1364.7242 1376.8308 1381.4118 1386.2084 1397.1691 1433.5863 1440.2230 1449.8163 1455.1090 1459.6255 1464.7132 1466.8296 1471.3446 1475.3803 1481.5704 1484.2794 1486.6405 1487.6419 1588.7667 1594.1331 1612.5284 1614.4203 1621.3323 2845.1756 2858.7630 2871.4123 2968.7100 2974.3702 2981.8529 2989.1253 2994.0899 3013.2850 3029.8715 3042.1763 3052.0184 3064.9956 3093.5834 3101.8801 3111.5410 3120.8302 3121.7377 3127.7015 3134.9504 3141.9532 3146.1395 3152.8533 3160.7751 3165.0212 3561.9269 5.6360 4.6150 4.5382 3.9056 4.1054 3.7631 3.9571 1.6313 1.8915 3.9964 3.1635 4.9525 4.2762 3.8114 3.6850 3.9180 2.8821 2.7597 2.0766 2.9077 2.6155 2.0627 2.8491 2.8008 2.6585 3.1457 2.9131 3.2467 3.1335 2.6606 1.5843 3.0462 2.4312 3.8348 3.5778 6.3065 6.3346 2.6529 5.0044 2.1959 1.5913 1.6385 2.1465 2.6928 2.6748 1.8978 2.5558 1.2550 1.2485 2.8341 1.5155 1.4402 2.1019 2.1438 1.4246 1.6301 1.4004 1.9515 5.8657 2.4557 1.9144 1.4103 1.7034 2.9308 1.9786 2.1693 2.2538 1.6432 1.6943 2.1509 1.7952 2.4420 3.4344 3.0832 3.2435 2.2233 1.0658 1.0813 1.1343 2.1234 1.0813 1.1218 2.2805 1.2322 1.3960 1.7193 1.5168 1.4335 1.4081 1.6730 1.3462 1.3658 1.3625 1.3984 1.3709 1.4312 5.6270 3.3819 1.2352 1.7635 2.2142 2.0952 1.0512 1.0974 1.1174 1.1130 1.1015 1.1004 1.1426 1.7004 1.3454 1.7893 1.8691 5.8216 6.1694 5.9980 6.1359 6.1976 1.0706 1.0710 1.0690 1.0665 1.0604 1.0862 1.0618 1.0362 1.0878 1.1010 1.0887 1.0990 1.0948 1.0996 1.0987 1.0869 1.0844 1.0861 1.0872 1.0915 1.0925 1.0954 1.0943 1.1014 1.1005 1.0773 0.0010 0.0018 0.0026 0.0028 0.0040 0.0061 0.0089 0.0056 0.0086 0.0412 0.0472 0.0966 0.0991 0.0936 0.1245 0.1414 0.1327 0.1517 0.1245 0.1912 0.1904 0.1755 0.2767 0.2741 0.2801 0.3741 0.3714 0.4374 0.4513 0.4058 0.2648 0.5739 0.5017 0.8155 0.7840 1.4124 1.4246 0.6581 1.4116 0.6436 0.4681 0.5254 0.7471 0.9492 1.0279 0.7329 1.0328 0.5336 0.5439 1.3359 0.7407 0.7134 1.0938 1.1740 0.7941 0.9191 0.7964 1.1174 3.3864 1.4217 1.1126 0.8282 1.0292 1.7911 1.2236 1.3511 1.4103 1.0486 1.1561 1.4724 1.2507 1.7493 2.4888 2.3184 2.4833 1.7838 0.8589 0.8788 0.9305 1.7527 0.9035 0.9579 1.9702 1.0760 1.2667 1.5878 1.4416 1.4116 1.4305 1.7194 1.3847 1.4325 1.4407 1.4884 1.4971 1.5705 6.2847 3.8023 1.3984 2.0282 2.6811 2.5606 1.3018 1.3691 1.4026 1.4068 1.3964 1.4036 1.4654 2.1991 1.7464 2.3299 2.4371 8.6578 9.2372 9.1890 9.4223 9.5989 5.1062 5.1569 5.1930 5.5379 5.5271 5.6901 5.5896 5.4730 5.8195 5.9553 5.9365 6.0313 6.0597 6.2003 6.2284 6.2002 6.2225 6.2364 6.2665 6.3202 6.3546 6.3881 6.4088 6.4829 6.4951 8.0529 3.8143 3.1072 1.0385 0.7992 3.6520 0.3181 5.2168 3.6618 0.2617 0.6507 1.0341 1.6130 4.3613 5.9600 0.8563 0.7730 0.4934 1.6670 3.1065 2.9377 0.2144 3.2362 0.2878 0.0219 2.4081 7.8519 20.7088 6.9658 7.0369 6.0867 72.5175 21.5584 21.2318 4.6319 4.9183 0.2099 0.0672 15.2461 0.6919 33.7488 61.6001 54.7574 31.3965 14.4410 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