Gaussian 09 GINC-KIMIK2121 CBGUSER 000123696 EM64L-G09RevD.01 27-Aug-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 246.19869999999986 0 1 AuxInfo=1/0/N:18,19,9,20,14,15,16,12,17,6,5,10,11,4,7,8,3,13,2,1/E:(1,2)(5,6)(12,13)/CRV:7.3,8.3,9.3,15.3,16.3,18.3/rA:49ONCCCCC3C3CCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s4;s6s7;s4;s2;s2;s7;s1s8;s10;s11;s12;s13s16;s14;s15;s1;s3;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31641.inp" -scrdir="/scratch/" chk=000123696.chk nprocshared=8 mem=21GB #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 000123696 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 20 13 20 3 10 11 4 5 21 7 9 22 6 23 24 8 25 26 8 12 13 27 28 29 14 30 31 15 32 33 16 34 17 18 35 36 19 37 38 17 39 40 41 42 43 44 45 46 47 48 49 1.3652 1.4248 1.4622 1.4621 1.4622 1.5484 1.5306 1.0986 1.5211 1.5385 1.0972 1.5281 1.0971 1.0922 1.508 1.0968 1.097 1.4078 1.4059 1.4045 1.0934 1.0964 1.0955 1.5239 1.0951 1.095 1.5239 1.0933 1.0959 1.3942 1.0876 1.3942 1.5222 1.0942 1.0937 1.5222 1.0984 1.094 1.3908 1.0861 1.0867 1.0947 1.0947 1.0947 1.0948 1.0948 1.0942 1.0934 1.094 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 3 10 2 2 2 4 4 5 3 3 3 7 7 9 3 3 3 6 6 23 5 5 5 8 8 25 4 4 8 6 6 7 4 4 4 27 27 28 2 2 2 14 14 30 2 2 2 15 15 32 7 7 16 1 1 8 10 10 10 18 18 35 11 11 11 19 19 37 12 12 17 13 13 16 14 14 14 41 41 42 15 15 15 44 44 45 1 1 1 47 47 48 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 10 11 11 4 5 21 5 21 21 7 9 22 9 22 22 6 23 24 23 24 24 8 25 26 25 26 26 8 12 12 7 13 13 27 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 34 8 17 17 18 35 36 35 36 36 19 37 38 37 38 38 17 39 39 16 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 116.9208 110.4249 110.4156 110.4969 111.9047 110.1656 110.6839 110.8599 108.2138 104.7638 111.0038 113.759 108.94 109.1337 105.4221 108.2105 110.5015 110.651 114.5022 109.8455 104.3779 106.6976 114.3788 108.2803 108.1409 110.1535 107.9868 107.6863 121.618 119.2096 119.1556 122.1169 118.4395 119.363 112.7706 110.7759 111.685 106.7243 107.774 106.7967 112.3906 111.6701 111.4045 109.4506 110.0326 101.3499 112.3901 110.9926 113.4892 103.1406 110.191 105.9565 120.849 120.2362 118.9144 120.8743 118.3223 120.8012 112.7346 111.8148 112.3135 106.4489 105.7054 107.391 112.7306 107.4663 113.2296 107.3449 110.8123 104.7002 119.9201 120.0039 120.0761 119.9092 120.4622 119.6278 110.9046 110.4209 110.9106 108.0826 108.3169 108.1016 111.2103 109.9578 111.7099 107.7976 108.3917 107.6241 108.2566 111.8069 109.8666 108.6187 108.5529 109.6639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 13 13 13 10 10 10 11 11 11 3 3 3 11 11 11 3 3 3 10 10 10 2 2 2 5 5 5 21 21 21 2 2 2 4 4 4 21 21 21 3 3 9 9 22 22 3 3 3 7 7 7 22 22 22 3 3 3 23 23 23 24 24 24 5 5 25 25 26 26 4 4 12 12 4 4 8 8 6 6 7 7 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 7 7 34 34 1 1 8 8 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 39 39 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 13 13 20 20 20 3 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 8 17 47 48 49 4 5 21 4 5 21 14 30 31 14 30 31 15 32 33 15 32 33 7 9 22 7 9 22 7 9 22 6 23 24 6 23 24 6 23 24 8 12 8 12 8 12 27 28 29 27 28 29 27 28 29 8 25 26 8 25 26 8 25 26 7 13 7 13 7 13 6 13 6 13 16 34 16 34 1 17 1 17 18 35 36 18 35 36 18 35 36 19 37 38 19 37 38 19 37 38 17 39 17 39 16 40 16 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 13 40 13 40 -89.996 89.4666 168.1633 48.5534 -73.4485 -56.1873 179.9972 64.6035 -178.6872 57.4973 -57.8964 -59.1533 64.2983 176.8308 63.2989 -173.2495 -60.717 -179.1558 -64.2304 54.9665 58.3866 173.3119 -67.4912 -174.6018 -51.0546 69.7457 -51.1769 72.3703 -166.8294 63.184 -173.2688 -52.4684 -173.4989 64.6136 -55.9978 62.0818 -59.8057 179.5828 -54.4268 -176.3143 63.0742 22.8205 -158.6846 -103.3368 75.1581 140.633 -40.8721 55.7943 175.3352 -65.7524 -179.6475 -60.1067 58.8058 -65.414 54.1269 173.0393 -42.3985 -165.6331 77.9486 79.9623 -43.2723 -159.6906 -165.9674 70.798 -45.6202 14.2453 -169.0429 136.4638 -46.8244 -106.1876 70.5242 -4.4689 178.8487 177.0354 0.3531 -178.5708 1.2227 -0.0385 179.7551 2.0886 -177.3607 178.8932 -0.5561 -179.1047 -59.2095 61.6062 56.2124 176.1077 -63.0766 -54.3309 65.5644 -173.6199 60.9038 178.9816 -65.8964 -58.7035 59.3743 174.4964 -171.4488 -53.371 61.7511 -0.0834 179.9319 -179.8796 0.1357 -179.0261 0.6462 0.4369 -179.8908 60.1807 179.9657 -60.2218 -62.7633 57.0216 176.8342 -176.7642 -56.9793 62.8333 55.1245 174.4479 -66.1267 -63.0246 56.2989 175.7243 -176.7983 -57.4749 61.9505 -0.114 -179.789 179.8707 0.1956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 294 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 49 49 49 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= 15931 NPrTT= 79113 LenC2= 14309 LenP2D= 45126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.01D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00218 0.00269 0.00321 0.00440 0.00468 0.00486 0.00582 0.00678 0.01018 0.01131 0.01228 0.01289 0.01528 0.01656 0.02072 0.02151 0.02166 0.02194 0.02222 0.02353 0.02741 0.02915 0.03404 0.03691 0.03747 0.03874 0.04183 0.04388 0.04607 0.04725 0.04872 0.04933 0.04945 0.05127 0.05407 0.05501 0.05520 0.05524 0.05563 0.05594 0.05623 0.05683 0.05752 0.06170 0.06482 0.07855 0.08127 0.08346 0.08568 0.09265 0.09571 0.09946 0.10183 0.10566 0.11214 0.12106 0.12410 0.12852 0.13353 0.13602 0.14921 0.15451 0.15748 0.15822 0.15925 0.15990 0.15995 0.16003 0.16006 0.16023 0.16045 0.16083 0.16132 0.16165 0.16498 0.16663 0.18322 0.19548 0.20501 0.21573 0.21967 0.22140 0.22792 0.23853 0.24118 0.24182 0.24989 0.26972 0.27441 0.28523 0.28666 0.28812 0.29581 0.29877 0.30181 0.30685 0.31177 0.31405 0.32158 0.33047 0.33395 0.33482 0.33866 0.34004 0.34034 0.34070 0.34092 0.34130 0.34186 0.34258 0.34260 0.34276 0.34295 0.34299 0.34312 0.34341 0.34347 0.34406 0.34407 0.34463 0.34527 0.34570 0.34701 0.34932 0.35056 0.35124 0.35277 0.35467 0.36228 0.38448 0.40000 0.40756 0.41067 0.43532 0.44717 0.45719 0.46697 0.46785 0.47362 0.56828 RFO step: Lambda=-1.42436797D-06. 1 2 0.00121672 0.00000087 0.00000348 0.00000343 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 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 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 2.66672 2.76426 2.83517 2.81468 2.81410 2.95305 2.92704 2.12258 2.89384 2.94017 2.09427 2.91981 2.08971 2.08502 2.87121 2.08986 2.09761 2.67596 2.68559 2.69504 2.08532 2.08826 2.08676 2.94045 2.08977 2.09017 2.92485 2.08428 2.11799 2.65786 2.07246 2.66940 2.91779 2.09356 2.09313 2.91647 2.09536 2.09284 2.67369 2.07074 2.06718 2.09161 2.08872 2.09168 2.09070 2.08943 2.08604 2.07922 2.09330 2.09348 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2.08040 2.09374 2.00046 2.15848 2.12423 1.94493 1.91795 1.91716 1.91161 1.91031 1.85994 1.97596 1.86800 1.93532 1.91446 1.91931 1.84548 2.09926 2.09800 2.08591 2.07335 2.11781 2.09200 1.93918 1.94642 1.93869 1.88018 1.87689 1.87948 1.93266 1.94263 1.93165 1.88623 1.87067 1.89781 1.83614 1.94423 1.94471 1.91386 1.91414 1.90948 3.12186 -0.02236 -3.13149 1.07927 -1.05848 -0.91748 -3.04903 1.15191 3.07214 0.94059 -1.14166 -1.10218 1.05544 3.04104 1.20551 -2.92005 -0.93445 -2.97549 -0.90516 1.13624 1.00215 3.07248 -1.16931 -3.11690 -0.94596 1.12764 -0.93730 1.23364 -2.97595 1.06187 -3.05038 -0.97678 -3.01342 1.12904 -0.92357 1.10873 -1.03200 -3.08461 -0.89426 -3.03498 1.19559 0.43815 -2.73805 -1.75998 1.34700 2.49630 -0.67990 0.87715 2.99070 -1.21498 3.06226 -1.10738 0.97012 -1.20503 0.90852 2.98602 -0.73923 -2.89619 1.38188 1.38168 -0.77529 -2.78040 -2.87150 1.25472 -0.75039 0.21368 -2.95905 2.37581 -0.79692 -1.91994 1.19051 -0.06622 3.10632 3.11026 -0.00039 -3.09960 0.04381 0.00797 -3.13181 0.01776 -3.12127 3.12925 -0.00978 -3.10796 -0.98571 1.05515 1.01541 3.13766 -1.10467 -0.97348 1.14877 -3.09355 0.99118 3.10274 -1.17566 -1.09255 1.01901 3.02380 -3.09071 -0.97916 1.02563 -0.00554 3.14149 3.13422 -0.00193 -3.12658 0.00716 0.01221 -3.13724 1.04993 -3.13533 -1.03864 -1.07600 1.02192 3.11861 -3.10920 -1.01128 1.08541 1.05062 -3.13394 -1.02134 -1.03447 1.06415 -3.10643 -3.05702 -0.95840 1.15420 -0.00445 -3.13830 3.13174 -0.00211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000362 0.000044 0.006161 0.001217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.245654e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 20 13 20 3 10 11 4 5 21 7 9 22 6 23 24 8 25 26 8 12 13 27 28 29 14 30 31 15 32 33 16 34 17 18 35 36 19 37 38 17 39 40 41 42 43 44 45 46 47 48 49 1.4112 1.4628 1.5003 1.4895 1.4892 1.5627 1.5489 1.1232 1.5314 1.5559 1.1082 1.5451 1.1058 1.1033 1.5194 1.1059 1.11 1.4161 1.4212 1.4262 1.1035 1.1051 1.1043 1.556 1.1059 1.1061 1.5478 1.103 1.1208 1.4065 1.0967 1.4126 1.544 1.1079 1.1076 1.5433 1.1088 1.1075 1.4149 1.0958 1.0939 1.1068 1.1053 1.1069 1.1063 1.1057 1.1039 1.1003 1.1077 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 3 3 10 2 2 2 4 4 5 3 3 3 7 7 9 3 3 3 6 6 23 5 5 5 8 8 25 4 4 8 6 6 7 4 4 4 27 27 28 2 2 2 14 14 30 2 2 2 15 15 32 7 7 16 1 1 8 10 10 10 18 18 35 11 11 11 19 19 37 12 12 17 13 13 16 14 14 14 41 41 42 15 15 15 44 44 45 1 1 1 47 47 48 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 10 11 11 4 5 21 5 21 21 7 9 22 9 22 22 6 23 24 23 24 24 8 25 26 25 26 26 8 12 12 7 13 13 27 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 34 8 17 17 18 35 36 35 36 36 19 37 38 37 38 38 17 39 39 16 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.5643 113.9856 114.2482 112.591 111.2959 113.0993 110.3144 108.2756 106.9516 106.6105 111.5034 112.8179 108.2999 110.0086 106.4623 107.4482 111.1559 109.0275 111.4793 110.9808 107.3509 106.7614 114.0181 110.1025 109.5718 109.5546 108.2794 104.9014 121.3655 118.9047 119.7015 121.973 119.3326 118.6702 110.7049 110.3881 111.1607 109.2571 107.8636 107.3638 117.1237 108.8569 107.8409 108.6217 108.4551 105.312 114.4098 108.0329 112.0242 106.681 108.7848 106.4712 120.8387 119.1992 119.962 114.6142 123.6724 121.7132 111.44 109.8854 109.846 109.5261 109.4526 106.5681 113.2232 107.022 110.8766 109.6937 109.9696 105.7395 120.2795 120.2057 119.514 118.7925 121.3396 119.8664 111.1059 111.5224 111.0766 107.7268 107.5382 107.6878 110.7321 111.307 110.6767 108.071 107.1732 108.7439 105.2158 111.3956 111.4152 109.6572 109.674 109.3994 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 13 13 13 10 10 10 11 11 11 3 3 3 11 11 11 3 3 3 10 10 10 2 2 2 5 5 5 21 21 21 2 2 2 4 4 4 21 21 21 3 3 9 9 22 22 3 3 3 7 7 7 22 22 22 3 3 3 23 23 23 24 24 24 5 5 25 25 26 26 4 4 12 12 4 4 8 8 6 6 7 7 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 7 7 34 34 1 1 8 8 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 39 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 13 13 20 20 20 3 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 8 17 47 48 49 4 5 21 4 5 21 14 30 31 14 30 31 15 32 33 15 32 33 7 9 22 7 9 22 7 9 22 6 23 24 6 23 24 6 23 24 8 12 8 12 8 12 27 28 29 27 28 29 27 28 29 8 25 26 8 25 26 8 25 26 7 13 7 13 7 13 6 13 6 13 16 34 16 34 1 17 1 17 18 35 36 18 35 36 18 35 36 19 37 38 19 37 38 19 37 38 17 39 17 39 16 40 16 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 13 40 13 178.8093 -1.3679 -179.2972 61.953 -60.5171 -52.6199 -174.7717 65.9344 175.9619 53.81 -65.4839 -63.1913 60.4557 174.2262 69.0293 -167.3237 -53.5532 -170.4628 -51.8264 65.132 57.4465 176.0828 -66.9587 -178.5705 -54.1861 64.615 -53.6683 70.716 -170.4829 60.8752 -174.7404 -55.9393 -172.6496 64.6953 -52.9193 63.5245 -59.1306 -176.7452 -51.2432 -173.8983 68.4871 25.0714 -156.8666 -100.8769 77.1852 142.9972 -38.9408 50.3419 171.4476 -69.5224 175.5416 -63.3527 55.6773 -68.9538 52.1519 171.182 -42.3919 -165.9852 79.1327 79.129 -44.4643 -159.3464 -164.5498 71.8569 -43.0253 12.2945 -169.5215 136.1836 -45.6324 -109.9425 68.2414 -3.8089 177.9955 178.1442 -0.0513 -177.6163 2.4924 0.4787 -179.4126 1.0433 -178.7834 179.2875 -0.5392 -178.045 -56.4511 60.4809 58.1884 179.7823 -63.2858 -55.7795 65.8144 -177.2536 56.8311 177.8198 -67.3211 -62.567 58.4217 173.2808 -177.0588 -56.0701 58.789 -0.3239 179.9955 179.5665 -0.1141 -179.1169 0.4266 0.6938 -179.7628 60.1218 -179.6759 -59.5432 -61.6805 58.5218 178.6545 -178.1756 -57.9734 62.1594 60.1823 -179.5769 -58.5221 -59.2845 60.9563 -177.9889 -175.1722 -54.9314 66.1234 -0.2565 -179.8068 179.4263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 246.19869999999986 AuxInfo=1/0/N:18,19,9,20,14,15,16,12,17,6,5,10,11,4,7,8,3,13,2,1/E:(1,2)(5,6)(12,13)/CRV:7.3,8.3,9.3,15.3,16.3,18.3/rA:49ONCCCCC3C3CCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s4;s6s7;s4;s2;s2;s7;s1s8;s10;s11;s12;s13s16;s14;s15;s1;s3;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.496360 0.000000 5.085942 1.462167 0.000000 4.966436 2.494962 1.548428 0.000000 4.331222 2.454283 1.530552 2.535354 0.000000 2.827775 3.800012 2.513143 3.008681 1.528084 0.000000 3.683339 3.828501 2.529766 1.521078 2.911685 2.552131 0.000000 2.409186 4.299368 2.872527 2.557485 2.551779 1.508035 1.407780 0.000000 5.744962 2.964136 2.585372 1.538491 3.189089 3.875396 2.492933 3.462658 0.000000 7.410318 1.462061 2.401590 2.872850 3.758814 4.912127 4.309169 5.103587 3.365328 0.000000 6.996615 1.462239 2.401600 3.792146 2.841760 4.201159 4.930295 5.084296 4.346162 2.402698 0.000000 4.146147 4.995713 3.811792 2.525320 4.315032 3.827339 1.405858 2.426249 3.171195 5.192389 6.196644 0.000000 1.365227 5.699680 4.261862 3.836768 3.836682 2.502784 2.427610 1.404451 4.634509 6.456986 6.434057 2.781361 0.000000 7.465774 2.481400 2.898252 3.457214 4.306699 5.170432 4.600290 5.317207 4.418739 1.523913 2.941561 5.383195 6.554699 0.000000 8.490399 2.481559 3.773739 4.976501 4.245540 5.675799 6.268970 6.539202 5.246962 2.892105 1.523935 7.468957 7.909946 3.561151 0.000000 3.643756 6.236453 4.940495 3.817075 5.173051 4.313091 2.435264 2.806823 4.420500 6.524869 7.337405 1.394233 2.410718 6.607958 8.686093 0.000000 2.369303 6.531444 5.121258 4.329265 4.981043 3.796172 2.808824 2.433412 5.024869 7.067066 7.439080 2.410900 1.394175 7.117929 8.879308 1.390756 0.000000 8.686923 3.836371 4.307223 4.528422 5.775697 6.574715 5.631894 6.527841 5.352000 2.536185 4.325126 6.132222 7.684782 1.522170 4.605052 7.353607 8.050496 0.000000 8.945656 3.012805 4.347179 5.320437 4.617328 6.139543 6.658419 6.968522 5.146887 3.545921 2.536159 7.833223 8.346915 4.637371 1.522187 9.071913 9.298114 5.603334 0.000000 1.424847 6.981923 5.578568 5.681382 4.912872 3.406259 4.477001 3.244298 6.704577 7.832363 7.290681 4.946635 2.378126 7.627946 8.806971 4.430970 3.198376 8.817981 9.464281 0.000000 4.994210 2.116536 1.098635 2.160571 2.099193 2.628770 2.776245 2.979407 3.506991 2.701383 2.647305 3.961221 4.238206 2.571610 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0.23934 0.51572 0.26605 0.51481 0.25336 0.52334 0.24320 0.52221 0.24990 0.52329 0.26975 0.52390 0.28478 0.52189 0.23476 0.52169 0.25321 0.52205 0.25580 0.51881 0.27558 0.52204 0.26491 0.52120 0.25092 0.51749 0.23465 0.51590 0.27522 0.51572 0.26545 0.51576 0.27552 0.51511 0.27795 0.51640 0.27532 0.51383 0.25084 0.51781 0.24790 0.51991 0.27083 0.51924 0.26143 -0.9870 -0.2846 -2.5329 2.7333 -123.1824 -118.8557 -123.7121 -1.6985 -4.5088 -5.3011 -1.2657 3.0610 -1.7953 -1.6985 -4.5088 -5.3011 65.3893 -1.0361 -2.2066 25.3872 -13.9037 -36.5533 29.9199 8.3005 3.2364 -12.6641 -6649.5618 -1773.4793 -1000.8085 -94.6209 -100.0993 -54.6553 -45.8100 6.1481 -8.6882 -1417.6294 -1299.5800 -463.2673 -85.3191 -15.8627 34.7308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:18,19,9,20,14,15,16,12,17,6,5,10,11,4,7,8,3,13,2,1/E:(1,2)(5,6)(12,13)/CRV:7.3,8.3,9.3,15.3,16.3,18.3/rA:49ONCCCCC3C3CCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s4;s6s7;s4;s2;s2;s7;s1s8;s10;s11;s12;s13s16;s14;s15;s1;s3;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.529721 0.000000 5.070796 1.500307 0.000000 4.957735 2.529011 1.562687 0.000000 4.283462 2.544310 1.548924 2.521751 0.000000 2.758640 3.897334 2.552248 3.018955 1.545099 0.000000 3.692036 3.884461 2.557616 1.531354 2.919058 2.567546 0.000000 2.387839 4.381574 2.909249 2.570535 2.570388 1.519379 1.416059 0.000000 5.733508 3.002304 2.597786 1.555872 3.139855 3.858504 2.529080 3.480046 0.000000 7.497880 1.489465 2.507236 2.951728 3.886679 5.059156 4.396268 5.223276 3.425177 0.000000 7.114277 1.489155 2.510703 3.884170 2.997505 4.387342 5.065685 5.254720 4.375202 2.477945 0.000000 4.212822 5.040725 3.844300 2.543335 4.337294 3.862600 1.421151 2.453394 3.231762 5.249324 6.325840 0.000000 1.411166 5.801863 4.319412 3.865285 3.885029 2.542722 2.444778 1.426155 4.668739 6.589720 6.635974 2.804487 0.000000 7.742859 2.598650 3.158112 3.653097 4.618580 5.516729 4.817107 5.602297 4.565961 1.556019 3.181734 5.533155 6.850236 0.000000 8.598399 2.553070 3.898093 5.069812 4.379293 5.848054 6.398855 6.699484 5.242678 3.014452 1.547762 7.592155 8.101873 3.824084 0.000000 3.755346 6.304375 4.990338 3.846868 5.214701 4.362471 2.459092 2.843883 4.482800 6.603412 7.499711 1.406479 2.433602 6.790249 8.839493 0.000000 2.489423 6.638511 5.195376 4.378642 5.044417 3.855762 2.848400 2.479375 5.091244 7.195387 7.646297 2.446785 1.412585 7.382447 9.077134 1.414855 0.000000 9.029797 3.932953 4.568433 4.733280 6.077324 6.944497 5.878006 6.846205 5.463535 2.561564 4.540904 6.317192 8.025823 1.544030 4.833171 7.578431 8.364421 0.000000 8.963624 3.070571 4.400766 5.299252 4.689702 6.233607 6.671790 7.028195 5.010019 3.596369 2.580938 7.825133 8.432506 4.805655 1.543330 9.091227 9.372836 5.687241 0.000000 1.462784 7.976108 6.505064 6.280372 5.742774 4.219261 4.901032 3.730682 7.006951 8.895810 8.569513 5.113037 2.457955 9.075432 10.058522 4.287935 2.873963 10.306335 10.417176 0.000000 4.961825 2.163943 1.123223 2.174203 2.157656 2.680767 2.775628 2.993442 3.535189 2.832153 2.832911 3.956783 4.267355 2.887175 4.306616 4.986583 5.127047 4.342008 5.115685 6.348096 0.000000 5.712426 2.798177 2.181228 1.108242 3.473551 3.947891 2.129580 3.363509 2.164016 2.632188 4.202974 2.652017 4.525836 3.059651 5.274695 4.029042 4.808187 3.896303 5.621094 6.965325 2.450413 0.000000 4.678226 2.829192 2.176892 2.731380 1.105825 2.198575 3.221052 3.000421 2.751147 4.177344 3.382985 4.552993 4.252682 5.198424 4.513604 5.448232 5.336208 6.568533 4.447233 6.089934 3.076425 3.776609 0.000000 4.822484 2.776586 2.206373 3.502314 1.103344 2.149768 3.961274 3.473551 4.108093 4.208707 2.633988 5.382001 4.678282 4.850857 3.980278 6.215453 5.933938 6.369686 4.437320 6.255240 2.563850 4.345969 1.773116 0.000000 2.520118 4.717446 3.499660 3.904765 2.187451 1.105905 3.361811 2.157855 4.451442 5.982935 5.082526 4.544613 2.741977 6.553203 6.456966 4.842311 4.113013 7.993466 6.690981 3.882393 3.747836 4.910793 2.449853 2.566730 0.000000 2.826873 4.259026 2.956551 3.669900 2.183689 1.110007 3.204396 2.144431 4.751663 5.355171 4.516102 4.411856 2.875835 5.531813 6.034813 4.805986 4.190294 6.987929 6.659015 4.203306 2.663526 4.421424 3.087118 2.374223 1.756841 0.000000 6.670218 2.591513 2.784839 2.202838 3.468653 4.520180 3.492630 4.399003 1.103502 2.876195 3.915139 4.236165 5.672673 4.249401 4.504017 5.540049 6.163887 5.063203 4.121045 7.995413 3.790173 2.567134 3.024663 4.244521 5.121944 5.348035 0.000000 6.120248 3.970150 3.547540 2.199965 4.150464 4.643833 2.807461 3.947559 1.105059 4.103085 5.398546 2.996251 4.923191 5.131432 6.202168 4.200514 5.041847 5.796047 5.916661 7.263603 4.350778 2.452355 3.770029 5.164139 5.207442 5.538358 1.800897 0.000000 5.316166 3.476063 2.941699 2.209197 2.901738 3.527151 2.757307 3.309959 1.104264 4.236244 4.644767 3.582697 4.417064 5.423025 5.536314 4.618387 4.979037 6.447515 5.163094 6.570999 3.944822 3.091842 2.209697 3.859352 3.863922 4.555577 1.784574 1.780143 0.000000 7.447621 2.122770 2.755932 2.568380 4.159840 5.205959 4.023851 5.081056 2.805267 1.105857 3.412376 4.657548 6.390824 2.177853 3.939709 6.055275 6.816803 2.773845 4.205620 8.794744 3.219658 2.054419 4.298293 4.722184 6.117160 5.651116 2.290423 3.254609 3.781583 0.000000 8.491161 2.109828 3.435736 3.928595 4.647327 5.957420 5.421188 6.229057 4.102781 1.106071 2.653454 6.265587 7.618585 2.175829 2.562025 7.639371 8.247483 2.752067 3.012177 9.908576 3.833615 3.645627 4.800502 4.827646 6.809494 6.272475 3.309521 4.755196 4.857962 1.758501 0.000000 6.662153 2.109735 2.680375 4.118779 2.539722 3.928779 5.109115 5.033783 4.518627 3.412052 1.102953 6.469137 6.363336 4.177716 2.142919 7.535460 7.502524 5.594209 2.803994 8.108592 3.103242 4.685520 2.844859 1.889612 4.430868 4.089567 4.180472 5.608393 4.523414 4.209578 3.643273 0.000000 7.174195 2.173826 2.852037 4.299845 3.429621 4.573849 5.333195 5.447101 5.097215 2.830310 1.120790 6.561101 6.755521 2.945829 2.183792 7.670571 7.767964 4.339645 3.532673 8.593583 2.716807 4.483280 4.085157 2.961696 5.352653 4.433519 4.759235 6.078365 5.437526 3.861645 3.115271 1.781479 0.000000 5.309100 5.140188 4.184240 2.723905 4.952353 4.742137 2.177868 3.442138 3.208488 5.057557 6.532113 1.096698 3.901153 5.332911 7.663833 2.172933 3.439976 5.875070 7.849834 6.187799 4.345654 2.454900 5.103218 5.998546 5.483243 5.299522 4.082139 2.703754 3.811647 4.295107 6.011558 6.827510 6.799972 0.000000 8.024654 2.852776 3.511234 4.372782 4.780525 5.712402 5.476576 6.043713 5.332033 2.195737 2.881196 6.332658 7.292213 1.107863 3.448458 7.527602 7.965328 2.180564 4.701917 9.372280 3.099515 3.960295 5.455816 4.761533 6.713383 5.568855 4.981207 6.023809 6.068011 3.097221 2.550011 3.885468 2.326537 6.259163 0.000000 6.932757 2.880931 2.872414 3.210749 4.335766 4.951016 4.104338 4.869087 4.410296 2.195058 3.621022 4.742787 6.013286 1.107634 4.586747 5.911574 6.479511 2.179445 5.557155 8.205655 2.329176 2.562375 5.041622 4.688359 6.037531 4.890855 4.367700 4.916068 5.250587 2.534574 3.094888 4.452683 3.294307 4.621021 1.775963 0.000000 9.047024 3.467755 4.653429 5.966981 4.919194 6.319938 7.198915 7.336458 6.217253 4.019411 2.151703 8.453772 8.697960 4.606353 1.108816 9.643066 9.764460 5.622545 2.182821 10.490851 4.935188 6.224465 5.116159 4.292585 6.847176 6.379389 5.533767 7.216977 6.415960 4.999496 3.596975 2.420473 2.445729 8.604585 4.011068 5.330667 0.000000 9.229898 2.893104 4.318285 5.347936 5.100808 6.521848 6.747916 7.216036 5.581229 2.778566 2.200855 7.823350 8.623032 3.362705 1.107483 9.124020 9.492662 4.092985 2.185371 10.683789 4.602077 5.323046 5.305859 4.817359 7.242552 6.665055 4.783649 6.433825 6.060405 3.727012 2.072659 3.075993 2.522712 7.763474 2.966421 4.302959 1.766978 0.000000 4.655423 7.207601 5.961019 4.717407 6.279716 5.458168 3.451525 3.939661 5.242042 7.359960 8.459481 2.174789 3.427263 7.486203 9.758450 1.095787 2.174881 8.108818 9.987523 4.944758 5.940055 4.734829 6.478288 7.292178 5.917474 5.876841 6.273983 4.769312 5.444641 6.717494 8.376525 8.555304 8.622842 2.505498 8.287588 6.598850 10.599806 9.976347 0.000000 2.774365 7.715699 6.259298 5.472328 6.024996 4.732935 3.942281 3.474389 6.142193 8.279208 8.684319 3.435384 2.190754 8.415771 10.132464 2.177132 1.093905 9.372669 10.432928 2.561806 6.144619 5.878078 6.307149 6.861366 4.841688 4.972039 7.225516 6.037095 5.975993 7.898920 9.336414 8.499895 8.771942 4.339560 8.978536 7.479472 10.790231 10.562703 2.499427 0.000000 9.875138 4.223173 5.150358 5.421633 6.596099 7.628595 6.699729 7.653246 5.942068 2.825035 4.640378 7.209800 8.900929 2.199974 4.566024 8.518779 9.300747 1.106831 5.345795 11.196932 5.060893 4.673947 6.991404 6.793954 8.632832 7.713017 5.354059 6.310428 6.896492 3.139308 2.558642 5.736078 4.524906 6.746665 2.546162 3.107354 5.321007 3.655889 9.066903 10.333027 0.000000 9.399383 4.784099 5.260917 5.464791 6.748875 7.472938 6.439196 7.344981 6.363392 3.532025 5.259765 6.798702 8.429311 2.204070 5.614265 7.958688 8.719887 1.105304 6.617177 10.614216 4.823331 4.590773 7.357705 6.993549 8.553120 7.374517 6.063199 6.670410 7.340436 3.791608 3.777524 6.296164 4.850300 6.378565 2.531365 2.526663 6.280865 4.850494 8.438131 9.674383 1.786550 0.000000 9.004289 4.238384 4.732698 4.527683 6.276475 7.071312 5.624874 6.757024 5.120701 2.819975 5.132293 5.852471 7.880050 2.199630 5.477761 7.121254 8.056388 1.106867 6.110325 10.234099 4.625807 3.557173 6.667297 6.740030 8.113091 7.235147 4.778777 5.251272 6.179889 2.576240 3.099498 6.133604 5.092360 5.250768 3.108091 2.547639 6.377492 4.806600 7.544121 9.052608 1.785661 1.786135 0.000000 8.604926 3.418596 4.499750 5.452677 4.411806 5.920779 6.685634 6.853671 5.092337 4.293594 2.847556 7.916159 8.208148 5.532082 2.194255 9.096640 9.237876 6.569386 1.106349 10.035966 5.283941 5.972189 4.034931 4.059727 6.208177 6.392219 4.325678 6.059640 5.006614 4.856880 3.912575 2.622325 3.846077 8.067500 5.409126 6.145767 2.527215 3.106670 10.041459 10.262204 6.331993 7.485177 6.969988 0.000000 10.066569 4.087710 5.471877 6.319391 5.793649 7.336954 7.727684 8.126085 5.952218 4.380613 3.541828 8.838192 9.532007 5.508950 2.201024 10.129086 10.453139 6.187869 1.105679 11.518864 6.150993 6.562492 5.524872 5.506002 7.775249 7.746764 4.988335 6.786650 6.129618 4.964752 3.589485 3.807313 4.368433 8.796339 5.354409 6.370328 2.546262 2.512030 10.998592 11.517427 5.663543 7.102788 6.631934 1.790374 0.000000 8.697971 2.743047 4.054976 4.660332 4.515061 6.038721 6.091052 6.620569 4.175567 3.095762 2.832764 7.134269 8.025240 4.504927 2.191695 8.439368 8.844981 5.291895 1.103884 10.138336 4.891879 4.929479 4.165186 4.528980 6.545052 6.590499 3.193195 4.990795 4.422470 3.453951 2.541027 3.178897 3.860316 7.062323 4.659407 5.221452 3.103657 2.573342 9.277149 9.918011 5.006461 6.310691 5.530025 1.778696 1.795967 0.000000 2.048212 8.459982 7.031113 7.004098 6.100186 4.588823 5.723992 4.435413 7.723141 9.486493 8.889883 6.094348 3.336207 9.672149 10.364029 5.355922 3.947860 10.976602 10.740255 1.100275 6.860483 7.751911 6.453818 6.445483 4.075991 4.453515 8.656841 8.080133 7.209222 9.483356 10.465670 8.325548 8.883684 7.183000 9.865049 8.839884 10.693423 11.056474 6.042056 3.655469 11.834177 11.276883 10.988728 10.277726 11.831661 10.559722 0.000000 2.132845 8.343775 6.848416 6.574098 6.288167 4.760816 5.140179 4.112508 7.453979 9.132001 8.969913 5.168237 2.786622 9.138313 10.493134 4.211330 2.860471 10.289090 10.964583 1.107725 6.539386 7.111946 6.757493 6.814509 4.636860 4.588592 8.456285 7.647929 7.161573 9.019593 10.187286 8.612012 8.887067 6.196071 9.443800 8.188539 10.939375 11.033469 4.731669 2.350382 11.240928 10.492361 10.203152 10.671431 12.070223 10.670396 1.804897 0.000000 2.133162 8.415256 6.962707 6.542363 6.197822 4.751276 5.125232 4.094502 7.063821 9.315963 9.120121 5.162118 2.776777 9.614917 10.566864 4.210782 2.858746 10.798191 10.786967 1.107822 6.944716 7.245977 6.373143 6.813687 4.335952 4.955159 8.095804 7.194718 6.558142 9.103384 10.313130 8.655372 9.254411 6.193421 10.004000 8.767936 11.063334 11.202025 4.738486 2.360464 11.677420 11.169585 10.630322 10.382898 11.879764 10.427363 1.805162 1.808185 0.000000 0.5873633 0.1694750 0.1495673 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= 248 248 248 248 248 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 15931 NPrTT= 79113 LenC2= 14103 LenP2D= 44188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.71D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 247 248 250 250 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -831.646360382591 -831.794769520461 -0.148409137870 -832.084547915454 -0.289778394993 -832.083527883401 0.001020032053 -832.095677103891 -0.012149220490 -832.096199662180 -0.000522558289 -832.096225219060 -0.000025556880 -832.096228646667 -0.000003427607 -832.096167631697 0.000061014970 -832.096168089876 -0.000000458179 -832.096168091880 -0.000000002004 -832.096168365617 -0.000000273737 -832.096168376328 -0.000000010711 -832.096168376828 -0.000000000500 -832.096168376867 -0.000000000039 -832.096168376876 -0.000000000009 -832.096168377 16 8.290405910118e+02 -5.253769372954e+03 1.932971233885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072978. IVT= 221952 IEndB= 221952 NGot= 2818572288 MDV= 2260186171 LenX= 2260186171 LenY= 2260119166 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.88328758e-01 -1.11980064e-01 -9.96515629e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011232001 0.035001257 0.016915295 -0.001861685 0.000510501 0.006103200 0.009441495 0.011210190 0.013929799 0.006216811 0.004511373 -0.000510787 0.013398524 0.000679423 0.005185926 0.000202167 -0.001544754 0.005412880 -0.003520742 0.000014527 0.000892115 -0.005805259 0.007366996 -0.001841996 -0.001485110 -0.001854320 0.004914247 -0.005581187 -0.011294780 -0.002041839 -0.016872087 0.011453268 0.010231987 -0.004145031 -0.004624100 0.001628413 -0.005219678 -0.025824351 0.002733035 -0.006594508 -0.015289185 -0.011777333 -0.006920205 0.007973471 -0.005758869 0.001770975 -0.010649931 0.003380831 0.013170547 -0.001949240 -0.000850729 -0.003176812 -0.003885850 -0.000085935 -0.005816562 -0.004215175 0.004357321 0.004528028 0.004184972 -0.013546465 0.002987565 -0.004002250 -0.013704225 -0.004444553 -0.005415315 -0.002218763 -0.002357929 -0.001077625 0.006068833 -0.008729714 0.001482065 -0.002410725 0.005951992 0.004334362 -0.001268886 0.001433136 0.004407787 -0.007743512 -0.007469259 0.002007354 -0.000994778 0.004665064 -0.004841251 0.001046443 0.001536917 0.005223862 0.001822720 0.008505047 -0.002682037 0.003786197 -0.007762580 0.005365215 -0.000857601 0.007312580 0.003197844 0.003364700 0.003031972 -0.001888437 -0.013642567 -0.004769767 -0.004798624 0.001011608 -0.000834464 0.008684273 -0.002066513 0.008244589 0.004128029 0.000721129 -0.001614967 0.005524028 -0.005723512 -0.002532987 -0.007466829 -0.001868409 0.003736317 -0.005455526 0.000720962 0.005988314 0.003442662 -0.000900463 -0.007807131 -0.001990263 0.001175632 -0.000162017 -0.003282563 -0.006545303 0.001701278 -0.007053824 0.003500223 0.004250439 0.004875850 0.002696500 -0.007515598 0.001493453 0.002413936 0.003897957 -0.003682554 0.003893535 0.001914021 0.005562828 0.001504437 -0.007365908 -0.001912409 -0.006116552 0.005248007 -0.005954396 -0.006936144 0.035001257 0.007038128 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -832.119300015217 -832.125521036677 -0.006221021461 -832.125512493222 0.000008543456 -832.125538193667 -0.000025700446 -832.125918615818 -0.000380422150 -832.125916801082 0.000001814736 -832.125919779356 -0.000002978274 -832.125919796124 -0.000000016768 -832.125919853591 -0.000000057467 -832.125919855052 -0.000000001461 -832.125919855217 -0.000000000165 -832.125919855196 0.000000000020 -832.125919855224 -0.000000000028 -832.125919855 13 8.276487495191e+02 -5.177421758105e+03 1.895815992550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072978. IVT= 221952 IEndB= 221952 NGot= 2818572288 MDV= 2260186171 LenX= 2260186171 LenY= 2260119166 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785784 -13.975437 -9.951688 -9.947199 -9.916491 -9.905861 -9.904698 -9.900696 -9.899350 -9.897658 -9.896799 -9.895500 -9.886903 -9.886564 -9.886503 -9.884670 -9.881464 -9.880899 -9.870443 -9.869564 -0.960190 -0.824059 -0.774564 -0.726199 -0.700247 -0.695307 -0.682839 -0.662614 -0.650397 -0.623205 -0.610696 -0.602013 -0.570580 -0.549208 -0.536725 -0.526054 -0.519294 -0.493979 -0.467143 -0.459140 -0.437353 -0.427600 -0.416822 -0.409129 -0.406120 -0.398619 -0.393996 -0.387223 -0.385021 -0.368791 -0.364396 -0.363269 -0.355894 -0.345379 -0.342854 -0.338592 -0.328638 -0.322352 -0.318880 -0.314673 -0.310334 -0.305122 -0.299160 -0.294901 -0.292470 -0.289158 -0.282431 -0.279220 -0.273593 -0.270657 -0.265320 -0.259982 -0.249862 -0.203508 -0.182303 -0.148528 -0.022985 -0.016994 0.046652 0.073018 0.087491 0.088843 0.093321 0.094691 0.102566 0.107486 0.108158 0.117422 0.120774 0.127087 0.128729 0.134088 0.139130 0.144602 0.150560 0.153850 0.154545 0.159822 0.164014 0.168035 0.170630 0.172161 0.175066 0.179769 0.182754 0.184975 0.186635 0.190824 0.195213 0.198005 0.199889 0.204233 0.208881 0.211541 0.222299 0.225231 0.227461 0.230265 0.234124 0.237757 0.241740 0.247634 0.249864 0.261869 0.263545 0.268014 0.280245 0.281281 0.288480 0.295258 0.299952 0.304398 0.306218 0.311335 0.315962 0.329438 0.336248 0.343545 0.346182 0.352739 0.357036 0.361255 0.371157 0.374705 0.376337 0.385124 0.392798 0.400158 0.404053 0.407162 0.415223 0.419544 0.424459 0.427988 0.432408 0.437355 0.443807 0.453541 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13232 0.85937 0.94361 0.90363 1.03040 1.11288 1.28674 0.20855 0.33678 0.46193 1.15937 0.83087 0.81799 0.82352 0.89015 0.89879 1.22258 0.07027 0.04248 0.39134 1.17439 0.81407 0.72544 0.59119 0.78636 0.88253 0.90534 -0.03347 -0.00309 0.11059 1.17430 0.81391 0.71518 0.69132 0.86166 0.90209 0.86189 0.06594 0.15435 0.02988 1.17425 0.81412 0.71740 0.66576 0.86744 0.88293 0.91891 0.11538 0.14565 0.22213 1.17423 0.81416 0.72049 0.65101 0.87162 0.89277 0.91782 0.11475 0.16795 0.20746 1.17440 0.81375 0.75187 0.44655 0.89957 0.90871 0.77302 -0.13536 -0.17861 0.15362 1.17432 0.81376 0.74753 0.44696 0.89549 0.90677 0.80013 -0.10633 0.00401 0.19928 1.17425 0.81424 0.72287 0.71098 0.93412 0.91972 0.84912 0.24247 0.24542 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0.51196 0.27558 0.51187 0.26432 0.51930 0.26081 0.51799 0.27251 0.51938 0.28035 0.51391 0.30785 0.51733 0.24684 0.51513 0.27601 0.51529 0.27481 0.51357 0.28437 0.51632 0.28264 0.51682 0.26314 0.51625 0.24551 0.51067 0.28186 0.51081 0.27064 0.51058 0.28141 0.51068 0.28458 0.51166 0.28330 0.50944 0.25467 0.51336 0.24561 0.51183 0.26916 0.51167 0.26909 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 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.276217 -0.147349 0.046654 -0.270535 -0.523967 -0.532267 0.392488 0.118065 -0.750870 -0.393145 -0.320624 -0.465193 0.184631 -0.377611 -0.419550 -0.249005 -0.399093 -0.685846 -0.670857 -0.534705 0.184912 0.222579 0.230281 0.203655 0.240526 0.227608 0.246292 0.212464 0.223815 0.219886 0.209500 0.200268 0.178248 0.235824 0.208861 0.209902 0.202063 0.201042 0.220047 0.238232 0.207473 0.218549 0.208009 0.204741 0.205043 0.235893 0.241034 0.219013 0.219237 0.00000 4.20677330e-01 2.50742766e-02 -4.07455901e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0693 0.0637 -1.0356 1.4899 -105.5843 -119.6141 -127.4599 3.0252 -0.6813 -2.0486 11.9685 -2.0613 -9.9071 3.0252 -0.6813 -2.0486 191.3894 -9.3335 35.1484 34.2155 20.7432 -18.1931 24.1172 1.0628 16.3665 -4.6887 -6795.5992 -1888.8155 -881.7415 1.6940 -10.8528 -182.9119 -86.2317 129.4967 -60.0491 -1514.1150 -1440.9597 -469.9721 -72.1012 37.7295 -29.4339 0 -832.1259199 3.613E-9 2.838E-5 8.8982682,-1.5325453,-7.3657229,2.2491463,-0.5065656,-1.5231061 C01 [X(C18H29N1O1)] 0.4206773 0.0250743 -0.4074559 @ -0.000020106 0.000038851 0.000010042 -0.000087582 0.000027414 0.000143787 0.000010865 -0.000024336 -0.000049303 0.000023378 0.000024589 0.000018183 0.000009825 -0.000004402 0.000021583 0.000003743 -0.000000495 0.000004621 -0.000007556 -0.000027558 -0.000061265 -0.000024814 -0.000018288 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-0.000005243 -0.000000660 0.000001217 -0.000003896 0.000000515 0.000001939 0.000000186 0.000007282 -0.000031080 -0.000008513 -0.000009262 0.000000426 0.000005108 -0.000001610 -0.000012723 -0.000001281 -0.000017814 0.000002402 -0.000007110 0.000006924 -0.000000347 -0.000009059 0.000009220 -0.000004264 -0.000006451 0.000009123 0.000021054 -0.000001374 -0.000033347 -0.000006348 -0.000004942 -0.000014215 0.000058256 0.000012598 -0.000027571 -0.000028049 -0.000005606 -0.000013207 0.000003175 -0.000020365 -0.000024468 0.000005997 0.000023470 -0.000022190 246.19869999999986 AuxInfo=1/0/N:18,19,9,20,14,15,16,12,17,6,5,10,11,4,7,8,3,13,2,1/E:(1,2)(5,6)(12,13)/CRV:7.3,8.3,9.3,15.3,16.3,18.3/rA:49ONCCCCC3C3CCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s4;s6s7;s4;s2;s2;s7;s1s8;s10;s11;s12;s13s16;s14;s15;s1;s3;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000123696 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:18,19,9,20,14,15,16,12,17,6,5,10,11,4,7,8,3,13,2,1/E:(1,2)(5,6)(12,13)/CRV:7.3,8.3,9.3,15.3,16.3,18.3/rA:49ONCCCCC3C3CCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s4;s6s7;s4;s2;s2;s7;s1s8;s10;s11;s12;s13s16;s14;s15;s1;s3;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14169.inp" -scrdir="/scratch/" chk=000123696-Freq.chk nprocshared=8 mem=21GB #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 000123696 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000454 0.000094 0.084200 0.024754 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.732101e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1621.8310947148 258 596 258 76 76 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 49 49 49 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 0 246.19869999999986 AuxInfo=1/0/N:18,19,9,20,14,15,16,12,17,6,5,10,11,4,7,8,3,13,2,1/E:(1,2)(5,6)(12,13)/CRV:7.3,8.3,9.3,15.3,16.3,18.3/rA:49ONCCCCC3C3CCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s4;s6s7;s4;s2;s2;s7;s1s8;s10;s11;s12;s13s16;s14;s15;s1;s3;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.529721 0.000000 5.070796 1.500307 0.000000 4.957735 2.529010 1.562687 0.000000 4.283462 2.544309 1.548923 2.521751 0.000000 2.758640 3.897334 2.552248 3.018955 1.545099 0.000000 3.692036 3.884461 2.557616 1.531355 2.919058 2.567546 0.000000 2.387839 4.381573 2.909249 2.570535 2.570388 1.519378 1.416060 0.000000 5.733508 3.002304 2.597786 1.555872 3.139855 3.858504 2.529080 3.480047 0.000000 7.497880 1.489464 2.507236 2.951728 3.886678 5.059155 4.396269 5.223276 3.425177 0.000000 7.114277 1.489155 2.510703 3.884170 2.997505 4.387343 5.065685 5.254721 4.375202 2.477944 0.000000 4.212822 5.040725 3.844300 2.543335 4.337294 3.862600 1.421151 2.453395 3.231762 5.249325 6.325841 0.000000 1.411166 5.801862 4.319411 3.865285 3.885029 2.542721 2.444778 1.426155 4.668739 6.589720 6.635974 2.804487 0.000000 7.742859 2.598650 3.158113 3.653097 4.618579 5.516729 4.817108 5.602297 4.565961 1.556019 3.181734 5.533155 6.850236 0.000000 8.598399 2.553070 3.898093 5.069811 4.379292 5.848053 6.398855 6.699484 5.242678 3.014451 1.547762 7.592155 8.101872 3.824084 0.000000 3.755346 6.304375 4.990338 3.846869 5.214701 4.362471 2.459092 2.843883 4.482801 6.603413 7.499712 1.406479 2.433602 6.790250 8.839493 0.000000 2.489424 6.638511 5.195376 4.378643 5.044417 3.855762 2.848400 2.479376 5.091244 7.195387 7.646297 2.446785 1.412586 7.382448 9.077134 1.414855 0.000000 9.029797 3.932953 4.568433 4.733280 6.077324 6.944497 5.878006 6.846206 5.463535 2.561564 4.540905 6.317193 8.025823 1.544031 4.833171 7.578431 8.364421 0.000000 8.963624 3.070571 4.400765 5.299252 4.689701 6.233606 6.671790 7.028195 5.010018 3.596368 2.580937 7.825133 8.432505 4.805655 1.543330 9.091227 9.372836 5.687241 0.000000 1.462785 7.976108 6.505064 6.280373 5.742775 4.219261 4.901032 3.730683 7.006951 8.895811 8.569513 5.113038 2.457956 9.075433 10.058522 4.287936 2.873964 10.306335 10.417176 0.000000 4.961825 2.163942 1.123224 2.174203 2.157656 2.680767 2.775628 2.993442 3.535190 2.832153 2.832912 3.956783 4.267354 2.887175 4.306617 4.986583 5.127047 4.342009 5.115685 6.348096 0.000000 5.712426 2.798177 2.181228 1.108242 3.473550 3.947890 2.129580 3.363509 2.164016 2.632188 4.202974 2.652017 4.525835 3.059652 5.274695 4.029042 4.808187 3.896303 5.621094 6.965325 2.450413 0.000000 4.678225 2.829192 2.176892 2.731379 1.105824 2.198574 3.221052 3.000420 2.751147 4.177344 3.382985 4.552992 4.252681 5.198424 4.513603 5.448232 5.336207 6.568533 4.447234 6.089934 3.076425 3.776609 0.000000 4.822484 2.776586 2.206373 3.502314 1.103345 2.149768 3.961275 3.473551 4.108093 4.208707 2.633989 5.382002 4.678282 4.850858 3.980278 6.215453 5.933939 6.369687 4.437320 6.255240 2.563851 4.345969 1.773116 0.000000 2.520118 4.717445 3.499660 3.904765 2.187452 1.105905 3.361811 2.157855 4.451442 5.982935 5.082526 4.544613 2.741977 6.553203 6.456965 4.842311 4.113012 7.993466 6.690981 3.882393 3.747836 4.910792 2.449853 2.566730 0.000000 2.826873 4.259026 2.956551 3.669900 2.183689 1.110007 3.204396 2.144430 4.751663 5.355170 4.516102 4.411857 2.875834 5.531812 6.034812 4.805986 4.190295 6.987929 6.659015 4.203306 2.663525 4.421424 3.087117 2.374223 1.756841 0.000000 6.670217 2.591513 2.784838 2.202837 3.468652 4.520179 3.492630 4.399003 1.103501 2.876195 3.915138 4.236165 5.672672 4.249402 4.504016 5.540049 6.163886 5.063203 4.121045 7.995413 3.790172 2.567134 3.024662 4.244521 5.121943 5.348035 0.000000 6.120247 3.970150 3.547540 2.199965 4.150463 4.643833 2.807460 3.947559 1.105060 4.103085 5.398546 2.996250 4.923190 5.131433 6.202168 4.200514 5.041846 5.796047 5.916661 7.263603 4.350778 2.452355 3.770029 5.164139 5.207442 5.538358 1.800897 0.000000 5.316166 3.476063 2.941699 2.209196 2.901737 3.527151 2.757308 3.309960 1.104264 4.236244 4.644767 3.582697 4.417064 5.423026 5.536314 4.618387 4.979037 6.447515 5.163094 6.571000 3.944822 3.091842 2.209698 3.859352 3.863922 4.555577 1.784574 1.780143 0.000000 7.447620 2.122769 2.755931 2.568379 4.159839 5.205959 4.023851 5.081056 2.805267 1.105858 3.412376 4.657548 6.390823 2.177853 3.939709 6.055275 6.816803 2.773845 4.205620 8.794744 3.219658 2.054419 4.298292 4.722184 6.117160 5.651115 2.290423 3.254609 3.781583 0.000000 8.491160 2.109827 3.435736 3.928594 4.647326 5.957419 5.421188 6.229057 4.102781 1.106071 2.653453 6.265587 7.618584 2.175829 2.562025 7.639371 8.247482 2.752068 3.012176 9.908575 3.833615 3.645627 4.800502 4.827646 6.809494 6.272475 3.309520 4.755196 4.857962 1.758501 0.000000 6.662153 2.109735 2.680375 4.118779 2.539722 3.928780 5.109116 5.033783 4.518627 3.412052 1.102953 6.469137 6.363335 4.177716 2.142919 7.535460 7.502524 5.594209 2.803994 8.108592 3.103243 4.685520 2.844859 1.889612 4.430868 4.089567 4.180471 5.608393 4.523414 4.209578 3.643273 0.000000 7.174195 2.173826 2.852037 4.299845 3.429621 4.573850 5.333196 5.447101 5.097215 2.830310 1.120790 6.561102 6.755521 2.945829 2.183792 7.670572 7.767965 4.339645 3.532673 8.593583 2.716808 4.483280 4.085157 2.961697 5.352653 4.433519 4.759235 6.078366 5.437526 3.861645 3.115271 1.781479 0.000000 5.309100 5.140187 4.184239 2.723905 4.952353 4.742136 2.177867 3.442138 3.208489 5.057557 6.532112 1.096697 3.901153 5.332911 7.663832 2.172934 3.439976 5.875069 7.849833 6.187799 4.345653 2.454899 5.103217 5.998546 5.483243 5.299521 4.082139 2.703753 3.811647 4.295107 6.011557 6.827509 6.799972 0.000000 8.024654 2.852776 3.511234 4.372782 4.780525 5.712402 5.476576 6.043713 5.332033 2.195737 2.881196 6.332659 7.292212 1.107863 3.448458 7.527603 7.965329 2.180564 4.701917 9.372280 3.099515 3.960296 5.455816 4.761534 6.713382 5.568855 4.981207 6.023809 6.068011 3.097220 2.550010 3.885468 2.326537 6.259162 0.000000 6.932757 2.880930 2.872414 3.210749 4.335765 4.951015 4.104337 4.869086 4.410296 2.195058 3.621022 4.742787 6.013286 1.107635 4.586747 5.911574 6.479511 2.179446 5.557155 8.205655 2.329175 2.562374 5.041622 4.688359 6.037530 4.890855 4.367700 4.916067 5.250587 2.534573 3.094888 4.452682 3.294308 4.621020 1.775964 0.000000 9.047023 3.467755 4.653429 5.966981 4.919193 6.319938 7.198915 7.336458 6.217253 4.019411 2.151703 8.453772 8.697960 4.606353 1.108816 9.643067 9.764460 5.622545 2.182821 10.490851 4.935188 6.224465 5.116159 4.292585 6.847176 6.379388 5.533767 7.216977 6.415960 4.999496 3.596975 2.420473 2.445729 8.604585 4.011068 5.330667 0.000000 9.229898 2.893105 4.318285 5.347936 5.100808 6.521848 6.747917 7.216036 5.581229 2.778566 2.200854 7.823351 8.623031 3.362706 1.107483 9.124021 9.492662 4.092986 2.185371 10.683789 4.602077 5.323046 5.305859 4.817359 7.242552 6.665055 4.783649 6.433826 6.060405 3.727013 2.072659 3.075993 2.522712 7.763474 2.966421 4.302959 1.766979 0.000000 4.655423 7.207601 5.961019 4.717407 6.279716 5.458168 3.451525 3.939661 5.242043 7.359961 8.459482 2.174790 3.427264 7.486204 9.758450 1.095787 2.174881 8.108818 9.987524 4.944759 5.940055 4.734829 6.478288 7.292178 5.917474 5.876841 6.273983 4.769311 5.444642 6.717494 8.376525 8.555305 8.622843 2.505498 8.287588 6.598850 10.599806 9.976348 0.000000 2.774366 7.715699 6.259299 5.472329 6.024997 4.732935 3.942281 3.474390 6.142193 8.279209 8.684320 3.435384 2.190755 8.415772 10.132464 2.177132 1.093906 9.372670 10.432928 2.561806 6.144620 5.878077 6.307149 6.861367 4.841688 4.972040 7.225516 6.037095 5.975993 7.898920 9.336414 8.499896 8.771942 4.339560 8.978536 7.479472 10.790231 10.562703 2.499427 0.000000 9.875138 4.223173 5.150358 5.421633 6.596098 7.628595 6.699729 7.653246 5.942068 2.825035 4.640378 7.209800 8.900928 2.199974 4.566024 8.518780 9.300747 1.106830 5.345794 11.196932 5.060893 4.673947 6.991403 6.793954 8.632832 7.713016 5.354059 6.310428 6.896492 3.139307 2.558642 5.736077 4.524906 6.746664 2.546162 3.107355 5.321007 3.655889 9.066903 10.333027 0.000000 9.399383 4.784099 5.260917 5.464791 6.748875 7.472938 6.439196 7.344981 6.363392 3.532026 5.259766 6.798702 8.429311 2.204071 5.614265 7.958688 8.719887 1.105305 6.617178 10.614216 4.823331 4.590773 7.357705 6.993549 8.553120 7.374517 6.063200 6.670410 7.340436 3.791608 3.777524 6.296164 4.850300 6.378565 2.531365 2.526664 6.280866 4.850494 8.438131 9.674383 1.786550 0.000000 9.004288 4.238385 4.732698 4.527683 6.276475 7.071312 5.624874 6.757024 5.120701 2.819976 5.132293 5.852471 7.880049 2.199631 5.477762 7.121254 8.056388 1.106867 6.110325 10.234099 4.625807 3.557173 6.667297 6.740031 8.113090 7.235147 4.778777 5.251271 6.179889 2.576240 3.099499 6.133605 5.092361 5.250767 3.108091 2.547639 6.377493 4.806601 7.544121 9.052608 1.785662 1.786136 0.000000 8.604926 3.418596 4.499750 5.452677 4.411806 5.920778 6.685634 6.853671 5.092337 4.293593 2.847555 7.916159 8.208148 5.532082 2.194255 9.096640 9.237875 6.569386 1.106349 10.035966 5.283941 5.972189 4.034931 4.059727 6.208176 6.392219 4.325678 6.059641 5.006614 4.856880 3.912575 2.622325 3.846077 8.067499 5.409126 6.145767 2.527215 3.106671 10.041459 10.262204 6.331992 7.485177 6.969989 0.000000 10.066569 4.087711 5.471877 6.319391 5.793649 7.336954 7.727684 8.126085 5.952217 4.380613 3.541827 8.838192 9.532007 5.508950 2.201024 10.129087 10.453139 6.187869 1.105679 11.518864 6.150994 6.562492 5.524872 5.506002 7.775249 7.746764 4.988336 6.786651 6.129619 4.964753 3.589485 3.807313 4.368434 8.796339 5.354409 6.370328 2.546262 2.512030 10.998593 11.517427 5.663543 7.102789 6.631934 1.790374 0.000000 8.697971 2.743047 4.054976 4.660331 4.515060 6.038721 6.091052 6.620569 4.175567 3.095762 2.832763 7.134269 8.025239 4.504927 2.191695 8.439368 8.844981 5.291895 1.103883 10.138337 4.891879 4.929480 4.165187 4.528980 6.545051 6.590499 3.193196 4.990795 4.422470 3.453951 2.541027 3.178896 3.860316 7.062322 4.659407 5.221452 3.103657 2.573342 9.277149 9.918011 5.006461 6.310691 5.530025 1.778696 1.795968 0.000000 2.048212 8.459982 7.031113 7.004098 6.100187 4.588823 5.723992 4.435413 7.723141 9.486492 8.889884 6.094349 3.336207 9.672149 10.364028 5.355922 3.947860 10.976602 10.740255 1.100275 6.860483 7.751911 6.453817 6.445483 4.075990 4.453515 8.656840 8.080132 7.209222 9.483356 10.465669 8.325549 8.883684 7.183000 9.865049 8.839883 10.693422 11.056474 6.042056 3.655469 11.834177 11.276883 10.988728 10.277726 11.831661 10.559721 0.000000 2.132845 8.343775 6.848416 6.574099 6.288168 4.760815 5.140179 4.112508 7.453979 9.132001 8.969913 5.168237 2.786622 9.138313 10.493133 4.211330 2.860472 10.289090 10.964582 1.107725 6.539386 7.111946 6.757493 6.814509 4.636860 4.588592 8.456285 7.647928 7.161573 9.019593 10.187285 8.612012 8.887067 6.196071 9.443800 8.188539 10.939375 11.033469 4.731669 2.350382 11.240928 10.492361 10.203152 10.671431 12.070223 10.670396 1.804897 0.000000 2.133162 8.415255 6.962707 6.542363 6.197822 4.751276 5.125232 4.094503 7.063822 9.315963 9.120121 5.162118 2.776777 9.614918 10.566864 4.210782 2.858746 10.798191 10.786968 1.107822 6.944716 7.245977 6.373143 6.813687 4.335952 4.955159 8.095804 7.194718 6.558143 9.103385 10.313130 8.655372 9.254411 6.193421 10.004000 8.767936 11.063334 11.202025 4.738486 2.360465 11.677420 11.169585 10.630322 10.382898 11.879764 10.427363 1.805162 1.808184 0.000000 C18H29NO 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 0 246.19869999999986 AuxInfo=1/0/N:18,19,9,20,14,15,16,12,17,6,5,10,11,4,7,8,3,13,2,1/E:(1,2)(5,6)(12,13)/CRV:7.3,8.3,9.3,15.3,16.3,18.3/rA:49ONCCCCC3C3CCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s4;s6s7;s4;s2;s2;s7;s1s8;s10;s11;s12;s13s16;s14;s15;s1;s3;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5873633 0.1694750 0.1495673 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= 15931 NPrTT= 79113 LenC2= 14103 LenP2D= 44188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.71D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 247 247 247 248 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -831.707644430974 -831.839845270792 -0.132200839818 -832.106862276442 -0.267017005649 -832.103702512995 0.003159763446 -832.125028501932 -0.021325988937 -832.125867542812 -0.000839040879 -832.125895297886 -0.000027755074 -832.125903871068 -0.000008573182 -832.125916636860 -0.000012765792 -832.125916612265 0.000000024594 -832.125917192192 -0.000000579927 -832.125917347762 -0.000000155570 -832.125917374111 -0.000000026349 -832.125917374920 -0.000000000809 -832.125917374973 -0.000000000053 -832.125917375017 -0.000000000044 -832.125917375 16 8.276486065191e+02 -5.177421030089e+03 1.895815411480e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567073414. IVT= 222388 IEndB= 222388 NGot= 2818572288 MDV= 2260185735 LenX= 2260185735 LenY= 2260118730 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= 33411 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 2818571536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566865208. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.04D+02 7.46D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 8.42D+01 1.94D+00. 147 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 2.46D-01 3.82D-02. 147 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 9.21D-05 6.80D-04. 63 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 4.63D-09 7.98D-06. 4 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 3.93D-13 1.27D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 4.01D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 657 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.206 -0.933 203.023 7.340 14.255 152.430 384.622 2.910 369.165 17.843 45.621 259.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3918.100S 2017-08-27T07:45:02.000+02:00 -18.78580 -13.97543 -9.95171 -9.94721 -9.91649 -9.90586 -9.90467 -9.90073 -9.89939 -9.89767 -9.89682 -9.89552 -9.88693 -9.88656 -9.88650 -9.88465 -9.88146 -9.88088 -9.87045 -9.86956 -0.96020 -0.82405 -0.77458 -0.72621 -0.70025 -0.69531 -0.68284 -0.66262 -0.65040 -0.62321 -0.61069 -0.60201 -0.57058 -0.54921 -0.53673 -0.52605 -0.51931 -0.49398 -0.46715 -0.45915 -0.43735 -0.42761 -0.41683 -0.40914 -0.40612 -0.39861 -0.39399 -0.38723 -0.38502 -0.36879 -0.36440 -0.36327 -0.35589 -0.34538 -0.34286 -0.33859 -0.32864 -0.32234 -0.31887 -0.31467 -0.31034 -0.30513 -0.29917 -0.29490 -0.29247 -0.28916 -0.28243 -0.27922 -0.27360 -0.27066 -0.26532 -0.25999 -0.24987 -0.20352 -0.18232 -0.14853 -0.02301 -0.01702 0.04663 0.07302 0.08748 0.08886 0.09331 0.09470 0.10255 0.10747 0.10815 0.11742 0.12078 0.12709 0.12874 0.13408 0.13913 0.14460 0.15056 0.15385 0.15454 0.15982 0.16401 0.16802 0.17060 0.17216 0.17507 0.17977 0.18275 0.18497 0.18663 0.19083 0.19520 0.19800 0.19989 0.20423 0.20888 0.21154 0.22230 0.22522 0.22747 0.23024 0.23412 0.23774 0.24173 0.24763 0.24984 0.26186 0.26354 0.26801 0.28025 0.28127 0.28848 0.29524 0.29992 0.30439 0.30619 0.31131 0.31597 0.32940 0.33624 0.34356 0.34618 0.35272 0.35700 0.36126 0.37117 0.37470 0.37629 0.38511 0.39278 0.40015 0.40405 0.40714 0.41521 0.41950 0.42445 0.42799 0.43235 0.43735 0.44380 0.45351 0.45678 0.46853 0.48175 0.49057 0.50238 0.50804 0.50834 0.52487 0.53609 0.54588 0.55905 0.56199 0.57836 0.58714 0.60851 0.61945 0.62609 0.63501 0.64048 0.67871 0.68573 0.71551 0.75082 0.76398 0.78067 0.79232 0.81391 0.82786 0.85617 0.87393 0.87491 0.89047 0.90797 0.92589 0.94609 0.94997 0.96474 0.97502 0.98957 0.99964 1.01314 1.01730 1.03424 1.04271 1.04800 1.05361 1.06054 1.06600 1.07050 1.08549 1.09673 1.10164 1.10602 1.11938 1.12555 1.13444 1.15134 1.16112 1.17043 1.17789 1.18550 1.19784 1.20380 1.21257 1.23745 1.24905 1.26561 1.27693 1.29501 1.30912 1.33577 1.35727 1.37522 1.38702 1.43475 1.46902 1.48995 1.56341 1.67674 1.79559 22.34753 22.51338 22.51774 22.53935 22.55436 22.59439 22.62042 22.62916 22.63906 22.65033 22.66679 22.67488 22.68418 22.69435 22.70702 22.74647 22.77759 22.82327 31.60596 41.56603 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 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.276177 -0.147549 0.047572 -0.271204 -0.524063 -0.531993 0.392437 0.117585 -0.750689 -0.392658 -0.320538 -0.465200 0.184581 -0.377535 -0.419826 -0.248984 -0.399032 -0.685711 -0.670926 -0.534757 0.184781 0.222635 0.230265 0.203626 0.240509 0.227579 0.246294 0.212461 0.223834 0.219794 0.209380 0.200271 0.178194 0.235863 0.208813 0.209791 0.202118 0.201081 0.220068 0.238273 0.207434 0.218518 0.207966 0.204769 0.205078 0.235931 0.241047 0.219043 0.219251 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 O N C C C C C C C C C C C C C C C C C C -0.276177 -0.147549 0.232354 -0.048570 -0.090171 -0.063906 0.392437 0.117585 -0.068101 0.036516 0.057927 -0.229337 0.184581 0.041069 -0.016628 -0.028916 -0.160758 -0.051793 -0.025148 0.144583 0.00000 -4.38141652e-01 5.21141730e-02 -3.86876523e-01 2.59206106e+02 -9.33326192e-01 2.03023293e+02 7.33954455e+00 1.42553430e+01 1.52430066e+02 -13.8208 -8.7614 -1.2345 -0.0007 -0.0004 -0.0003 22.8550 24.1833 35.7965 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7136 23.5168 35.4513 51.7809 63.0771 83.1918 96.2308 117.5630 137.0917 167.4620 174.6824 183.3297 191.2163 206.0876 215.5672 227.7952 232.3525 253.0900 273.2306 278.7746 287.3854 319.9585 326.4896 346.9140 366.9612 422.0241 445.9739 471.1703 510.3812 512.2833 538.0885 554.8903 600.3044 618.8218 621.8823 673.8527 718.2082 736.4716 760.8904 781.2417 792.6255 813.1239 824.8658 851.1097 858.7865 869.1986 871.0727 880.2396 897.5416 919.3372 956.4321 965.8362 996.0743 1008.9087 1020.4809 1033.7288 1041.3728 1056.2418 1072.0113 1078.6722 1089.1402 1089.8205 1102.3276 1106.7611 1113.6330 1134.8929 1151.1472 1166.1548 1176.3479 1185.0056 1192.4808 1206.9897 1214.2337 1235.2658 1242.4241 1256.3539 1261.8583 1264.8179 1289.0574 1290.0964 1304.4630 1315.0003 1320.8902 1332.7357 1341.4891 1343.7918 1353.8040 1374.7646 1377.1473 1383.2363 1387.5778 1392.2680 1394.6820 1432.3001 1448.9142 1454.6950 1458.1914 1465.2493 1465.7826 1465.8677 1471.1089 1471.5262 1474.3928 1477.4717 1481.4021 1482.9250 1484.5089 1487.5444 1493.6434 1500.3079 1595.5908 1606.4311 2827.2209 2843.1557 2956.0602 2965.0335 2969.8039 2977.5806 2978.4517 2979.7877 2982.4342 2985.5124 2997.3818 3006.1629 3017.4971 3019.8934 3030.3605 3042.5055 3044.9101 3053.3138 3067.4627 3067.7697 3070.7923 3072.4294 3078.3738 3087.9215 3091.5723 3116.2397 3119.3091 3140.3920 3164.9902 3.3780 2.9877 3.5432 2.0064 3.0364 2.8918 2.7394 3.2613 2.8429 2.4945 2.0541 1.6950 1.2006 1.5760 1.4352 1.5512 1.8828 2.8897 2.4806 2.1814 2.7863 3.1743 2.0395 3.3854 3.6502 2.4188 2.9328 5.1018 3.4002 2.9665 4.0458 4.2989 3.0734 2.8354 3.4359 3.6439 1.8821 1.1163 1.5967 1.8218 3.6391 2.2880 2.4349 2.1041 1.6462 1.3968 1.9620 1.7844 1.7337 1.6150 1.3386 2.6782 1.6219 2.6059 1.8008 3.0576 2.2791 2.6037 2.3598 2.4305 1.9488 2.4436 2.0271 1.8925 1.2640 2.2569 1.3971 1.5622 1.8401 1.3217 2.1047 2.2166 1.6433 1.5536 2.2486 1.3471 1.2099 1.2265 1.3921 1.3479 1.3456 1.3452 1.2483 1.5841 1.4910 1.3686 1.3219 1.5528 1.2938 1.1993 1.2088 1.2443 4.2453 1.3137 1.3249 1.7551 1.0799 1.0821 1.0585 1.0559 1.0601 1.2746 1.0675 1.0433 1.1399 1.4270 1.0771 1.0826 1.0769 1.0924 6.6603 7.1820 1.0793 1.0720 1.0329 1.0674 1.0356 1.0516 1.0529 1.0806 1.0520 1.0360 1.0607 1.0637 1.0990 1.0974 1.0891 1.1037 1.1009 1.0923 1.0977 1.1014 1.0992 1.0984 1.0994 1.0993 1.0997 1.0868 1.0992 1.0923 1.0962 0.0009 0.0010 0.0026 0.0032 0.0071 0.0118 0.0149 0.0266 0.0315 0.0412 0.0369 0.0336 0.0259 0.0394 0.0393 0.0474 0.0599 0.1091 0.1091 0.0999 0.1356 0.1915 0.1281 0.2401 0.2896 0.2538 0.3437 0.6673 0.5218 0.4587 0.6902 0.7799 0.6525 0.6397 0.7829 0.9749 0.5720 0.3567 0.5447 0.6551 1.3471 0.8913 0.9761 0.8980 0.7153 0.6218 0.8771 0.8146 0.8229 0.8042 0.7215 1.4719 0.9481 1.5628 1.1049 1.9250 1.4562 1.7114 1.5978 1.6662 1.3620 1.7100 1.4512 1.3658 0.9236 1.7126 1.0908 1.2517 1.5003 1.0935 1.7634 1.9026 1.4274 1.3967 2.0450 1.2528 1.1351 1.1560 1.3629 1.3218 1.3491 1.3705 1.2832 1.6577 1.5809 1.4561 1.4275 1.7291 1.4456 1.3520 1.3713 1.4211 4.8653 1.5879 1.6388 2.1883 1.3529 1.3688 1.3399 1.3368 1.3518 1.6261 1.3673 1.3419 1.4739 1.8489 1.3985 1.4115 1.4155 1.4487 9.9905 10.9199 5.0830 5.1055 5.3179 5.5287 5.3815 5.4932 5.5033 5.6533 5.5133 5.4405 5.6148 5.6635 5.8956 5.8963 5.8927 6.0194 6.0140 5.9997 6.0855 6.1073 6.1069 6.1089 6.1385 6.1760 6.1927 6.2179 6.3018 6.3467 6.4696 0.0142 0.1770 0.6358 0.0514 0.3775 1.4322 0.3439 3.8078 1.4972 2.3938 2.5058 0.7140 0.5227 0.6106 0.0912 0.8930 0.3853 1.0738 0.1361 0.0611 1.1688 0.8910 1.0168 3.0502 3.4027 1.5922 0.6499 4.6837 0.1942 5.5700 2.6653 3.5069 1.6199 5.0375 3.1585 7.7808 17.2866 11.7482 18.0920 49.3070 4.0176 3.1139 3.2295 1.2530 1.9521 0.0609 7.2802 10.3438 6.3528 5.7311 0.5072 13.2590 8.7235 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