Gaussian 09 GINC-KIMIK2020 CBGUSER 000294289 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.1497191999998 0 1 AuxInfo=1/0/N:18,20,16,23,14,19,12,17,11,15,9,13,10,21,22,1,2,3,4,5,6,8,7/E:(14,15)(16,17,18,19,20,21)/CRV:12.3,22.1/rA:45FFFFFFOO1CCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s11;s8s9;s12;s13;s14;s15;s16;s17;s18;s1s2s3s10;s4s5s6s10;s19s20;s9;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11809.inp" -scrdir="/scratch/" chk=000294289.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294289 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 19 19 19 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 21 21 21 22 22 22 10 45 13 10 11 13 24 21 22 12 25 26 14 27 28 15 16 29 30 17 31 32 18 33 34 19 35 36 20 37 38 23 39 40 23 41 42 43 44 1.3362 1.3416 1.3381 1.3417 1.3345 1.342 1.4042 1.0243 1.2153 1.5517 1.5464 1.5436 1.1183 1.5699 1.5764 1.5336 1.1086 1.1135 1.5336 1.1109 1.1091 1.4987 1.5366 1.1131 1.1056 1.5338 1.1267 1.1118 1.5361 1.1066 1.111 1.5356 1.1094 1.1092 1.5359 1.1074 1.1079 1.5368 1.1065 1.1096 1.5362 1.1138 1.1063 1.107 1.1101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 10 11 11 13 7 7 7 9 9 21 9 9 9 12 12 25 11 11 11 14 14 27 8 8 9 12 12 12 16 16 29 13 13 13 17 17 31 14 14 14 18 18 33 15 15 15 19 19 35 16 16 16 20 20 37 17 17 17 23 23 39 18 18 18 23 23 41 1 1 1 2 2 3 4 4 4 5 5 6 19 19 19 20 20 43 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 45 11 13 24 13 24 24 9 21 22 21 22 22 12 25 26 25 26 26 14 27 28 27 28 28 9 15 15 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 20 37 38 37 38 38 23 39 40 39 40 40 23 41 42 41 42 42 2 3 10 3 10 10 5 6 10 6 10 10 20 43 44 43 44 44 111.3979 111.358 110.0771 109.0696 107.8284 108.4819 110.0013 113.3559 101.7269 107.3834 113.3636 111.0809 109.4017 115.3453 109.5837 108.73 108.2597 108.2352 106.3064 113.8003 108.1875 110.4675 109.1693 110.1053 104.684 119.1638 124.61 116.2251 111.3038 109.5431 110.4516 109.6108 110.1974 105.5719 112.8546 110.432 109.3398 109.0812 109.8865 104.9478 113.1936 109.7133 110.0817 109.4983 108.5128 105.5517 112.6855 109.2627 109.783 109.8042 109.9565 105.0677 113.2391 109.8057 109.026 109.2296 109.6217 105.6387 113.6757 110.337 108.2755 110.3554 108.707 105.0967 113.2313 108.7245 109.5503 109.7502 109.7532 105.5399 105.0488 104.0815 112.5578 103.8687 114.6795 115.4219 105.0452 103.746 114.3065 103.7999 114.2666 114.4353 113.3278 109.4177 109.3969 109.2655 109.8926 105.2223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 45 11 11 11 13 13 13 24 24 24 10 10 10 13 13 13 24 24 24 10 10 11 11 24 24 7 7 7 9 9 9 22 22 22 7 7 7 9 9 9 21 21 21 9 9 9 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 8 8 8 9 9 9 12 12 12 29 29 29 30 30 30 13 13 13 31 31 31 32 32 32 14 14 14 33 33 33 34 34 34 15 15 15 35 35 35 36 36 36 16 16 16 37 37 37 38 38 38 17 17 17 39 39 39 40 40 40 18 18 18 41 41 41 42 42 42 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 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 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 9 21 22 7 21 22 7 21 22 7 21 22 12 25 26 12 25 26 12 25 26 8 15 8 15 8 15 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 14 27 28 14 27 28 14 27 28 16 29 30 16 29 30 16 29 30 17 31 32 17 31 32 18 33 34 18 33 34 18 33 34 19 35 36 19 35 36 19 35 36 20 37 38 20 37 38 20 37 38 23 39 40 23 39 40 23 39 40 23 41 42 23 41 42 23 41 42 20 43 44 20 43 44 20 43 44 19 43 44 19 43 44 19 43 44 37.0225 159.0824 -86.0519 61.4425 -53.8793 -177.5443 -58.0915 -173.4133 62.9216 -178.8662 65.812 -57.8531 -163.9318 73.6228 -42.1819 -43.0707 -165.5162 78.6792 76.029 -46.4165 -162.2211 45.6916 -133.9401 -75.9676 104.4008 165.9049 -13.7267 -40.9311 -160.9507 78.3532 81.1235 -38.8961 -159.5922 -154.2976 85.6828 -35.0133 -166.7212 -45.6537 73.8332 68.8146 -170.118 -50.631 -57.0846 63.9829 -176.5302 -66.2046 172.2846 58.2416 56.9452 -64.5656 -178.6085 171.7796 50.2688 -63.7741 173.9691 52.5905 -63.2837 -65.0673 173.5541 57.6799 49.3283 -72.0503 172.0756 22.6247 145.0089 -100.0007 -157.7661 -35.382 79.6085 -149.0698 88.2969 -27.4394 -27.7307 -150.364 93.8997 88.037 -34.5963 -150.3326 164.1505 -73.5006 41.2296 41.0124 163.3612 -81.9086 -73.5302 48.8186 163.5488 64.4438 -57.9418 -173.2358 -172.8035 64.8108 -50.4832 -58.0633 179.551 64.257 -76.5106 48.0707 162.5851 161.4457 -73.973 40.5414 46.3134 170.8946 -74.591 62.5037 -59.7578 -174.6273 -174.7907 62.9478 -51.9217 -59.4844 178.2541 63.3846 86.8821 -150.9093 -36.121 -37.6893 84.5194 -160.6923 -152.4558 -30.2472 84.5411 -150.9907 86.716 -28.2615 -29.3026 -151.5959 93.4266 86.2528 -36.0405 -151.018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14543 LenP2D= 45774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.29D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00202 0.00270 0.00300 0.00379 0.00390 0.00479 0.00583 0.00704 0.00866 0.00990 0.01252 0.01641 0.02288 0.02691 0.03029 0.03160 0.03223 0.03302 0.03406 0.03552 0.03685 0.03866 0.04353 0.04603 0.04614 0.04641 0.04685 0.04710 0.04745 0.04760 0.04909 0.05018 0.05197 0.05462 0.05736 0.06016 0.06619 0.07379 0.07870 0.07955 0.08219 0.08271 0.08352 0.08398 0.08465 0.08557 0.08692 0.08735 0.08769 0.08795 0.08824 0.08880 0.08965 0.09053 0.09320 0.10183 0.12284 0.12377 0.12543 0.12657 0.12818 0.12978 0.13249 0.13998 0.15596 0.16386 0.17986 0.18373 0.19263 0.19963 0.21508 0.21920 0.22129 0.22724 0.23006 0.23101 0.24454 0.24989 0.25090 0.25334 0.26039 0.26424 0.26868 0.27788 0.28011 0.28450 0.28565 0.28803 0.28840 0.28950 0.29025 0.29133 0.29985 0.30304 0.31517 0.31748 0.31804 0.32176 0.32301 0.32436 0.32501 0.32567 0.32606 0.32634 0.32653 0.32691 0.32739 0.32826 0.32865 0.32916 0.32930 0.32951 0.32988 0.33005 0.33101 0.33250 0.33827 0.34823 0.38602 0.44642 0.46800 0.48260 0.55054 0.56872 0.57207 0.57914 0.58107 0.93717 RFO step: Lambda=-1.47455075D-07. 1 2 3 0.00099788 0.00000102 0.00000000 0.00000081 0.00000027 0.00000027 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 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 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 2.64766 2.68452 2.65173 2.67899 2.62745 2.68927 2.71048 1.92045 2.40064 2.98322 2.97203 2.92651 2.08570 2.97281 2.98435 2.92904 2.08668 2.08981 2.93060 2.09445 2.09560 2.85401 2.94884 2.09185 2.09330 2.92032 2.08308 2.10080 2.93876 2.09250 2.09405 2.93771 2.08975 2.09276 2.93593 2.09604 2.09660 2.94908 2.09680 2.09203 2.93747 2.09254 2.09520 2.09339 2.09336 1.87643 1.95352 1.92185 1.89462 1.87897 1.90470 1.90987 1.97783 1.85089 1.89754 1.94479 1.90412 1.88578 2.02032 1.89410 1.88190 1.89128 1.89824 1.87293 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1.19082 -2.94501 -0.86142 -0.92619 1.22117 -2.97842 -1.21123 2.96246 0.97416 0.92026 -1.18924 3.10566 2.95095 0.84144 -1.14685 3.08652 0.94988 -1.05982 -1.09680 3.04975 1.04004 0.89258 -1.24406 3.02942 0.30317 2.47840 -1.86307 -2.78111 -0.60588 1.33583 -2.34500 1.79917 -0.20247 -0.20334 -2.34235 1.93920 1.81461 -0.32441 -2.32605 2.68787 -1.44700 0.56843 0.54859 2.69691 -1.57085 -1.46978 0.67854 2.69397 1.00906 -1.12804 -3.13681 -3.12150 1.02458 -0.98419 -1.13401 3.01207 1.00330 -1.16177 0.99789 3.00440 2.97758 -1.14594 0.86057 0.95950 3.11916 -1.15751 0.99820 -1.16971 3.13038 -3.13929 0.97599 -1.00711 -1.12924 2.98604 1.00294 1.70360 -2.44613 -0.44835 -0.45763 1.67581 -2.60958 -2.48188 -0.34843 1.64936 -2.80988 1.32612 -0.67605 -0.65194 -2.79913 1.48189 1.34414 -0.80305 -2.80522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000016 0.006087 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.263983e-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 1 2 3 4 5 6 7 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 21 21 21 22 22 22 10 45 13 10 11 13 24 21 22 12 25 26 14 27 28 15 16 29 30 17 31 32 18 33 34 19 35 36 20 37 38 23 39 40 23 41 42 43 44 1.4011 1.4206 1.4032 1.4177 1.3904 1.4231 1.4343 1.0163 1.2704 1.5787 1.5727 1.5486 1.1037 1.5731 1.5792 1.55 1.1042 1.1059 1.5508 1.1083 1.1089 1.5103 1.5605 1.107 1.1077 1.5454 1.1023 1.1117 1.5551 1.1073 1.1081 1.5546 1.1058 1.1074 1.5536 1.1092 1.1095 1.5606 1.1096 1.1071 1.5544 1.1073 1.1087 1.1078 1.1078 -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 = 0.0001|-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 = -0.0001|-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 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 10 10 10 10 11 11 13 7 7 7 9 9 21 9 9 9 12 12 25 11 11 11 14 14 27 8 8 9 12 12 12 16 16 29 13 13 13 17 17 31 14 14 14 18 18 33 15 15 15 19 19 35 16 16 16 20 20 37 17 17 17 23 23 39 18 18 18 23 23 41 1 1 1 2 2 3 4 4 4 5 5 6 19 19 19 20 20 43 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 45 11 13 24 13 24 24 9 21 22 21 22 22 12 25 26 25 26 26 14 27 28 27 28 28 9 15 15 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 20 37 38 37 38 38 23 39 40 39 40 40 23 41 42 41 42 42 2 3 10 3 10 10 5 6 10 6 10 10 20 43 44 43 44 44 107.5115 111.9282 110.1136 108.5536 107.657 109.1313 109.4274 113.321 106.0484 108.721 111.4281 109.0981 108.0473 115.7559 108.524 107.8249 108.3621 108.7609 107.3109 116.3314 107.0192 110.2829 108.0558 109.3221 105.2018 119.504 123.0936 117.3243 111.9403 110.2205 109.0538 109.7238 110.38 105.3123 116.4865 106.9259 106.3534 110.9127 110.8375 104.5396 115.8563 109.5567 108.771 108.0784 108.7079 105.3584 113.0069 109.5664 109.1711 110.0327 108.9847 105.821 115.6347 109.2406 107.9901 108.3144 109.0555 106.2043 113.8567 109.9943 107.4145 109.8306 109.4009 106.0205 115.0095 109.0196 108.5382 110.1143 108.8485 104.8064 106.9153 106.639 111.9878 106.4851 111.546 112.874 107.867 105.8527 112.1256 106.2361 114.1419 110.1271 115.2963 109.5968 107.9554 108.1169 109.9101 105.5284 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 45 45 11 11 11 13 13 13 24 24 24 10 10 10 13 13 13 24 24 24 10 10 11 11 24 24 7 7 7 9 9 9 22 22 22 7 7 7 9 9 9 21 21 21 9 9 9 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 8 8 8 9 9 9 12 12 12 29 29 29 30 30 30 13 13 13 31 31 31 32 32 32 14 14 14 33 33 33 34 34 34 15 15 15 35 35 35 36 36 36 16 16 16 37 37 37 38 38 38 17 17 17 39 39 39 40 40 40 18 18 18 41 41 41 42 42 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 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 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 9 21 22 7 21 22 7 21 22 7 21 22 12 25 26 12 25 26 12 25 26 8 15 8 15 8 15 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 14 27 28 14 27 28 14 27 28 16 29 30 16 29 30 16 29 30 17 31 32 17 31 32 18 33 34 18 33 34 18 33 34 19 35 36 19 35 36 19 35 36 20 37 38 20 37 38 20 37 38 23 39 40 23 39 40 23 39 40 23 41 42 23 41 42 23 41 42 20 43 44 20 43 44 20 43 44 19 43 44 19 43 44 19 43 27.3849 149.9312 -94.1015 69.0937 -50.4172 -169.6317 -50.6181 -170.129 70.6565 -170.3902 70.0989 -49.1156 -170.5734 67.3847 -48.5519 -49.4306 -171.4725 72.5909 69.2472 -52.7947 -168.7313 48.6992 -134.4152 -73.5725 103.3131 167.9399 -15.1745 -44.9206 -164.7078 75.4443 78.8191 -40.9682 -160.816 -161.343 78.8697 -40.9782 -167.753 -44.7167 74.6621 68.2131 -168.7506 -49.3719 -53.0813 69.9549 -170.6663 -69.4031 169.7226 55.8013 52.7249 -68.1494 177.9293 169.075 48.2007 -65.7206 176.8489 54.4301 -60.7175 -62.8309 174.7503 59.6027 51.1586 -71.2603 173.5921 17.5255 142.171 -106.5582 -159.239 -34.5935 76.6773 -134.3807 103.0643 -11.6183 -11.6792 -134.2341 111.0832 103.9448 -18.6102 -133.2928 154.0029 -82.9118 32.5494 31.4134 154.4986 -90.0402 -84.2447 38.8406 154.3018 57.8529 -64.6027 -179.6969 -178.8147 58.7297 -56.3645 -64.9428 172.6016 57.5075 -66.6814 57.0731 172.0287 170.4923 -65.7532 49.2025 54.8773 178.6318 -66.4126 57.1931 -67.0147 179.3635 -179.8608 55.9314 -57.6904 -64.6895 171.1026 57.4808 97.5721 -140.196 -25.7334 -26.2709 95.961 -149.5765 -142.25 -20.0181 94.4444 -160.9323 76.0462 -38.6678 -37.3031 -160.3246 84.9614 77.0648 -45.9567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.1497191999998 AuxInfo=1/0/N:18,20,16,23,14,19,12,17,11,15,9,13,10,21,22,1,2,3,4,5,6,8,7/E:(14,15)(16,17,18,19,20,21)/CRV:12.3,22.1/rA:45FFFFFFOO1CCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s11;s8s9;s12;s13;s14;s15;s16;s17;s18;s1s2s3s10;s4s5s6s10;s19s20;s9;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.125129 0.000000 2.108607 2.109736 0.000000 4.274956 3.080170 3.072741 0.000000 4.047100 3.890811 2.662226 2.123807 0.000000 4.825418 4.416030 4.121760 2.111081 2.106200 0.000000 2.540911 3.518357 2.929747 3.601890 2.733237 2.980700 0.000000 4.716553 5.076205 5.261989 4.384505 4.255326 2.886150 2.684865 0.000000 3.207442 2.889516 3.785840 3.087200 3.774322 2.929028 2.471258 2.385004 0.000000 2.420625 2.454174 2.461436 2.454875 2.448498 2.456858 1.404171 2.865443 1.551718 0.000000 2.991510 3.206369 4.359081 4.483337 4.999581 4.405624 3.016323 3.056858 1.546379 2.558694 0.000000 4.470401 4.558178 5.878793 5.620795 6.310711 5.333437 4.323734 3.454816 2.602620 3.939631 1.533609 0.000000 4.508197 4.395426 4.987966 3.747634 4.204885 2.687193 2.957820 1.215314 1.543650 2.536775 2.497163 2.874540 0.000000 5.353471 4.840615 6.509224 5.793260 6.941834 5.809788 5.413309 4.416985 3.203262 4.688580 2.569489 1.533631 3.517491 0.000000 5.776630 5.241540 6.101961 4.226165 5.149982 3.290179 4.404565 2.406660 2.583304 3.761729 3.483956 3.363766 1.498669 3.406852 0.000000 6.804597 6.376764 8.018214 7.135964 8.279684 6.936068 6.685644 5.244999 4.553126 6.078714 3.919477 2.534878 4.478735 1.536621 4.045538 0.000000 6.995011 6.698489 7.451114 5.624456 6.294310 4.326222 5.376355 2.853550 3.904844 5.028898 4.529428 4.042252 2.526703 4.157453 1.533824 4.286102 0.000000 7.868377 7.097151 8.808704 7.456759 8.856602 7.337599 7.649054 6.032290 5.330347 6.872825 5.051325 3.844410 5.139476 2.565133 4.278419 1.536067 4.425057 0.000000 8.220905 7.675524 8.655645 6.587410 7.551382 5.529961 6.809042 4.369269 5.053745 6.303549 5.594461 4.854364 3.874661 4.523227 2.554890 4.243339 1.535601 3.877156 0.000000 7.972639 7.099829 8.618648 6.810406 8.228886 6.495275 7.346633 5.461718 5.048502 6.539415 5.201741 4.211797 4.556782 3.132760 3.360134 2.565170 3.373289 1.535863 2.567355 0.000000 1.336235 1.341552 1.338140 2.956913 3.015870 3.786200 2.309161 4.344517 2.608515 1.569864 3.032768 4.548847 3.955102 5.203722 5.090809 6.707644 6.439487 7.561506 7.620239 7.456630 0.000000 3.719157 3.235121 2.801066 1.341691 1.334494 1.341962 2.404047 3.385176 2.579264 1.576415 3.957677 5.170540 3.056040 5.681173 3.920001 7.002193 5.182010 7.531108 6.382843 6.910899 2.567825 0.000000 8.384486 7.818140 9.088372 7.284345 8.399527 6.512770 7.357627 5.070823 5.352594 6.793601 5.522712 4.452439 4.451094 3.833251 3.253521 3.113829 2.571988 2.565147 1.536803 1.536176 7.928111 7.145361 0.000000 3.711838 2.686856 3.996222 2.778511 4.078507 3.183622 3.409232 3.276597 1.118301 2.189137 2.176762 2.979310 2.194165 3.022432 2.620451 4.417063 4.110519 4.941795 4.994289 4.625695 2.897510 2.792310 5.213790 0.000000 2.642629 2.621167 4.118551 4.623940 5.302644 5.013149 3.549802 4.103200 2.183919 2.914433 1.108598 2.155539 3.455061 2.777606 4.314460 4.227908 5.476483 5.323341 6.417361 5.658216 2.805058 4.319572 6.217450 2.419198 0.000000 2.693411 3.629829 4.317178 4.949681 4.996166 4.636611 2.561162 2.996478 2.176437 2.652949 1.113462 2.158805 2.882879 3.504204 4.130364 4.692148 4.994630 5.945054 6.213060 6.101438 3.089373 4.169075 6.224639 3.076914 1.778188 0.000000 4.716715 5.101298 6.402837 6.554440 7.106576 6.301520 4.882460 4.256083 3.528999 4.685140 2.156327 1.110949 3.870525 2.169133 4.436505 2.814153 4.960646 4.304499 5.722092 4.955289 5.081174 6.051821 5.154893 3.961362 2.496118 2.402701 0.000000 5.076661 5.298544 6.373873 5.864468 6.390372 5.172738 4.367033 2.865697 2.859720 4.179826 2.184373 1.109063 2.515703 2.179770 2.931125 2.703185 3.248097 3.921062 4.161436 4.039069 5.092179 5.270065 3.895658 3.401055 3.085841 2.525675 1.757521 0.000000 5.400937 4.567145 6.206430 5.018065 6.365245 5.090819 5.235226 4.141570 2.817153 4.324261 2.766920 2.175567 3.058816 1.113094 2.665487 2.179060 3.639138 2.607338 3.958972 2.659196 4.975023 5.052295 3.509861 2.362708 3.041681 3.812467 3.089566 2.596729 0.000000 5.232649 4.566814 6.434889 6.001127 7.249691 6.365922 5.793317 5.247001 3.638356 4.973960 2.860211 2.181602 4.315340 1.105627 4.313879 2.180997 5.209647 3.055641 5.535246 3.861375 5.157737 6.028094 4.787134 3.302556 2.617461 3.810933 2.496392 3.096859 1.766955 0.000000 5.833861 5.079017 6.303985 4.527935 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5.585269 4.768264 3.676286 2.163001 3.743153 1.921625 3.171147 3.907361 3.377946 4.215087 3.915587 2.467995 3.090039 2.572893 3.770777 0.000000 8.956233 7.871536 9.590713 7.499198 9.095635 7.127628 8.401738 6.531773 6.064650 7.547792 6.265215 5.231665 5.592268 4.215728 4.296046 3.559376 4.217876 2.176781 3.013737 1.108734 8.410383 7.744846 2.181550 5.542859 6.740378 7.126378 5.954978 4.918913 3.694264 4.967429 3.530168 4.586561 4.340678 3.888017 5.031802 4.764049 2.472668 2.482936 2.752128 3.689782 1.755834 0.000000 9.158613 8.641671 10.098382 8.365983 9.484289 7.433980 8.251756 5.927869 6.284397 7.776571 6.277048 5.054381 5.397895 4.634699 4.262007 3.717249 3.456632 2.984578 2.195961 2.171258 8.841608 8.200330 1.107773 6.177275 7.023353 6.836439 5.579521 4.328230 4.501298 5.631910 3.863728 4.929831 4.552730 3.315283 4.268961 3.535996 3.932570 2.846481 2.781047 2.328318 3.073823 2.401662 0.000000 7.496031 7.200353 8.587102 7.199828 8.173163 6.284555 6.662675 4.439926 4.762912 6.260924 4.603130 3.385379 3.940284 3.299620 3.128618 2.716255 2.614889 2.734513 2.174491 2.194586 7.290693 6.896036 1.107756 4.830746 5.412474 5.094599 3.931381 2.576559 3.329227 4.379451 2.726055 4.059928 3.699469 2.122039 3.654882 2.402159 3.776292 3.040995 3.047702 2.742892 2.706161 3.080887 1.763898 0.000000 3.451726 4.339062 3.982483 4.184144 3.415583 2.995883 1.016260 1.742016 2.477774 1.991800 3.089453 4.197811 2.351933 5.403393 3.816583 6.577298 4.618426 7.443578 6.094167 6.970861 3.239082 2.903909 6.556640 3.498489 3.833696 2.621153 4.764777 4.037006 5.281756 5.895837 4.437665 4.159519 7.353437 6.364562 4.739440 4.396453 7.958876 8.311975 6.546633 6.739637 6.338283 7.923242 7.543647 5.967559 0.000000 0.4120263 0.1565175 0.1347991 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= 268 268 268 268 268 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14486 LenP2D= 45438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.50D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 266 266 266 266 266 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1332.22421633354 -1332.24590090524 -0.021684571705 -1332.69356765955 -0.447666754305 -1332.73421407664 -0.040646417087 -1332.75807624100 -0.023862164368 -1332.76142516087 -0.003348919861 -1332.76155070842 -0.000125547554 -1332.76156121685 -0.000010508432 -1332.76152611643 0.000035100425 -1332.76152664080 -0.000000524370 -1332.76152660147 0.000000039328 -1332.76152678249 -0.000000181020 -1332.76152681086 -0.000000028367 -1332.76152681124 -0.000000000389 -1332.76152681129 -0.000000000042 -1332.76152681122 0.000000000063 -1332.76152681 16 1.328353045519e+03 -7.853072307744e+03 2.833334525464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.66858379e+00 3.58368144e-01 -2.50046347e-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 9 9 9 9 9 9 8 8 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 -0.005146704 0.039810741 0.054872719 -0.038524344 0.024322996 -0.058604765 0.058800432 -0.035161102 -0.011831987 -0.008838891 0.025551921 -0.069851462 0.062609558 -0.009183353 0.022660753 -0.052445665 -0.044654560 0.025531489 -0.002018782 -0.013455179 0.037761341 0.012396652 -0.028214935 0.069545408 -0.002283676 0.003148469 -0.018092918 0.003158619 -0.004164644 -0.007183849 0.007932548 0.012413118 0.011833252 0.000172067 0.003252419 0.002737343 -0.004211956 0.026019840 -0.068156790 0.000263949 -0.000845573 -0.001688335 -0.013483056 0.004399794 -0.003915023 -0.004941925 0.003902703 0.001783417 0.002408028 -0.010230804 0.004764170 -0.007089417 0.005917106 -0.005093963 -0.007270866 -0.010473021 0.006163946 0.001621259 0.001954727 -0.006865193 -0.017129050 -0.022896772 0.007053554 0.001029347 0.030678712 0.013581402 -0.005957897 -0.000777367 0.001581255 0.002033422 -0.003112753 0.007558848 0.000525471 -0.002249524 0.000266185 -0.000785929 -0.001160121 -0.004145655 0.000388262 -0.000878829 -0.001550961 -0.000456080 -0.000498983 -0.001040364 -0.000559686 0.008680710 0.002440294 0.001196544 0.001297294 0.000010277 0.014238457 -0.013848471 0.010179696 0.002891312 0.001433371 0.001087010 -0.000203322 0.000584892 0.000345234 0.002241646 0.002185302 -0.001026108 0.000220331 0.001640267 -0.000543320 -0.000962924 0.000123550 -0.001359143 0.000912712 0.001152177 -0.000727438 -0.001244699 -0.000909107 0.000311524 0.000556066 0.000217876 -0.002200224 0.001217976 0.000430731 0.000582567 -0.009745856 0.000829809 -0.002975313 0.000132037 -0.000527510 -0.000810143 -0.000755675 0.000756600 -0.001071999 0.000576310 -0.003711385 -0.001108557 0.006533398 0.006248869 -0.012808176 0.069851462 0.018838972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1332.80946963989 -1332.80949652653 -0.000026886642 -1332.80949636293 0.000000163606 -1332.80949664137 -0.000000278438 -1332.80949666608 -0.000000024719 -1332.80949667257 -0.000000006481 -1332.80949667305 -0.000000000482 -1332.80949667294 0.000000000103 -1332.80949667 8 1.326671883655e+03 -7.776678532762e+03 2.796301650216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.326391 -24.324319 -24.322316 -24.321553 -24.320772 -24.319102 -18.799910 -18.790907 -10.171831 -10.171465 -10.046650 -10.030656 -9.963714 -9.927505 -9.927379 -9.915513 -9.910763 -9.908180 -9.905610 -9.903178 -9.903139 -9.903051 -9.901593 -1.214685 -1.208509 -1.136191 -1.134326 -1.131072 -1.129805 -1.001144 -0.973113 -0.789184 -0.754671 -0.741800 -0.732372 -0.695095 -0.687410 -0.664080 -0.637795 -0.621518 -0.601945 -0.571994 -0.562083 -0.549839 -0.544583 -0.539440 -0.530905 -0.528858 -0.519235 -0.508542 -0.507229 -0.487239 -0.470737 -0.467287 -0.440470 -0.426954 -0.424952 -0.417886 -0.412814 -0.412486 -0.408077 -0.404950 -0.402407 -0.395208 -0.389520 -0.385672 -0.382439 -0.376510 -0.374393 -0.372064 -0.369867 -0.367390 -0.365071 -0.361070 -0.359060 -0.358780 -0.346098 -0.343775 -0.336140 -0.329081 -0.318040 -0.314335 -0.312516 -0.302795 -0.294110 -0.291708 -0.283911 -0.280925 -0.274324 -0.263525 -0.241851 -0.104176 -0.023251 -0.005021 0.021066 0.024637 0.028246 0.042759 0.047620 0.055595 0.064638 0.075946 0.081525 0.086899 0.090466 0.103686 0.107994 0.113045 0.115906 0.118355 0.121917 0.128735 0.132162 0.137509 0.139105 0.146005 0.153808 0.155177 0.162003 0.170083 0.171284 0.176856 0.178079 0.185104 0.190205 0.196184 0.202580 0.207555 0.211637 0.218722 0.221651 0.232752 0.237341 0.239743 0.242922 0.246761 0.255353 0.260107 0.266316 0.274063 0.288826 0.301555 0.302972 0.309960 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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 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 1.13103 0.86120 1.03278 0.91146 1.41211 1.25939 1.23874 0.48861 0.40139 0.39320 1.13103 0.86122 1.03089 0.91329 1.36963 1.33859 1.20028 0.47443 0.45526 0.38203 1.13103 0.86120 1.03366 0.90889 1.10986 1.40630 1.39311 0.32054 0.48163 0.48324 1.13104 0.86121 1.03221 0.90914 1.40555 1.39325 1.10836 0.49862 0.48827 0.32478 1.13104 0.86118 1.03521 0.90598 1.13308 1.36806 1.40820 0.32805 0.46079 0.48170 1.13102 0.86123 1.03039 0.91292 1.28850 1.21436 1.40737 0.43153 0.38998 0.49487 1.13232 0.85941 0.94274 0.92530 1.18945 1.28002 0.98003 0.38420 0.46261 0.24550 1.13251 0.85916 0.97004 0.88486 1.18019 1.14716 1.04928 0.40109 0.38328 0.22977 1.17429 0.81396 0.71583 0.65851 0.81999 0.87545 0.93723 0.03059 0.06793 0.24094 1.17444 0.81386 0.73556 0.58233 0.89823 0.84205 0.77847 0.08104 0.09682 0.00014 1.17428 0.81412 0.72000 0.66603 0.88952 0.84987 0.91786 0.08067 0.12442 0.16839 1.17430 0.81416 0.72036 0.66416 0.85294 0.92036 0.88125 0.09330 0.18903 0.13191 1.17474 0.81361 0.79618 0.39449 0.83303 0.76674 0.81190 0.06095 0.09072 0.00671 1.17430 0.81425 0.72344 0.62358 0.86548 0.91579 0.87225 0.07090 0.20598 0.11985 1.17422 0.81402 0.72281 0.68079 0.87834 0.92098 0.90011 0.08369 0.15843 0.19055 1.17431 0.81424 0.72269 0.64208 0.84668 0.90891 0.89417 0.06676 0.18399 0.14449 1.17430 0.81423 0.72417 0.62862 0.84720 0.91208 0.89564 0.06481 0.20182 0.15164 1.17433 0.81424 0.72393 0.62981 0.89577 0.85589 0.89277 0.16554 0.08966 0.16117 1.17431 0.81424 0.72160 0.65097 0.86219 0.87424 0.91057 0.10693 0.11990 0.16832 1.17432 0.81422 0.72415 0.63269 0.91119 0.86121 0.87451 0.19295 0.08726 0.13582 1.17489 0.81370 0.81428 0.31474 0.75293 0.82650 0.69585 0.07710 0.09281 0.07447 1.17492 0.81367 0.81808 0.30578 0.70283 0.80821 0.75772 0.06985 0.09503 0.08291 1.17430 0.81424 0.72293 0.63293 0.91129 0.86134 0.87904 0.18078 0.07045 0.12903 0.51136 0.20370 0.51293 0.24472 0.51031 0.24655 0.51305 0.26103 0.51596 0.27454 0.51922 0.29109 0.51437 0.26349 0.51271 0.23940 0.50038 0.22495 0.51512 0.27379 0.51614 0.28664 0.51404 0.25988 0.51147 0.27185 0.51408 0.28047 0.51358 0.28913 0.51360 0.28475 0.51487 0.27269 0.51946 0.29421 0.51421 0.27229 0.51505 0.27448 0.51661 0.28650 0.44772 0.17124 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 F F F F F F O O 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 -0.129923 -0.156655 -0.129457 -0.152419 -0.113292 -0.162168 -0.401570 -0.237342 -0.334715 -0.002928 -0.405158 -0.441753 0.250916 -0.385819 -0.523952 -0.398318 -0.414516 -0.403095 -0.403272 -0.408314 0.362720 0.370999 -0.376338 0.284940 0.242355 0.243139 0.225922 0.209502 0.189693 0.222139 0.247883 0.274669 0.211093 0.197215 0.226083 0.216686 0.205451 0.197291 0.201655 0.212440 0.186322 0.213502 0.210469 0.196884 0.381036 0.00000 -2.66304498e+00 3.49367983e-01 -3.49142847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7688 0.8880 -0.8874 6.8842 -146.9902 -136.7267 -141.8708 0.4302 -0.1456 2.5872 -5.1276 5.1358 -0.0082 0.4302 -0.1456 2.5872 -32.5678 -3.5792 -13.2854 -0.0015 -8.0917 -9.3648 10.2391 2.0234 -5.0820 -1.0134 -6999.4636 -2127.5310 -920.0524 24.7734 -87.9798 5.9997 30.7427 -56.8129 40.8330 -1517.6397 -1333.1964 -520.4796 -6.1952 -24.5172 -4.1530 0 -1332.8094967 4.96E-9 2.682E-5 -3.8122763,3.8183707,-0.0060944,0.3198534,-0.1082131,1.923517 C01 [X(C15H22F6O2)] -2.663045 0.349368 -0.3491428 @ 0.000012013 -0.000008740 0.000019771 -0.000043622 0.000020256 -0.000025826 0.000028887 -0.000007676 0.000016390 0.000008572 0.000023237 -0.000046663 0.000017457 0.000008279 0.000009960 -0.000035775 -0.000016945 0.000024414 0.000048060 0.000046091 -0.000001877 -0.000015086 -0.000007847 0.000100454 -0.000082154 -0.000038903 -0.000021799 0.000048087 0.000015816 -0.000001382 -0.000018269 0.000029559 0.000003223 0.000018751 -0.000016324 0.000005721 0.000037732 -0.000018791 -0.000119321 -0.000003460 -0.000023785 0.000016601 -0.000013589 -0.000052940 0.000084903 -0.000026584 0.000020622 -0.000039526 0.000040011 -0.000021307 -0.000058701 0.000021255 0.000025118 0.000048149 0.000017618 0.000002131 0.000007258 -0.000001316 -0.000012273 -0.000011515 0.000009806 -0.000052052 0.000079104 0.000004683 -0.000034949 0.000017368 -0.000007397 0.000002925 -0.000024586 -0.000002141 0.000007476 0.000010851 -0.000005048 0.000001204 0.000002221 -0.000002481 -0.000002851 0.000002419 0.000004349 0.000007790 0.000000657 -0.000016993 0.000008159 0.000000904 0.000001382 -0.000006994 -0.000021844 0.000002676 0.000007056 0.000003425 -0.000008635 0.000028922 0.000006784 -0.000006074 0.000022667 -0.000024784 -0.000007322 0.000000545 -0.000006554 0.000009378 -0.000002515 0.000007125 -0.000004972 0.000009208 -0.000000888 -0.000009442 0.000018135 0.000012766 0.000014094 0.000000166 -0.000012745 0.000002028 -0.000002713 -0.000000427 -0.000006488 0.000011444 -0.000009862 -0.000010449 0.000008855 -0.000001437 0.000015300 -0.000009280 -0.000002324 -0.000002042 0.000012794 -0.000013200 -0.000002549 -0.000002276 -0.000016149 0.000013447 -0.000000620 -0.000010672 -0.000043697 0.000001327 -0.000008391 326.1497191999998 AuxInfo=1/0/N:18,20,16,23,14,19,12,17,11,15,9,13,10,21,22,1,2,3,4,5,6,8,7/E:(14,15)(16,17,18,19,20,21)/CRV:12.3,22.1/rA:45FFFFFFOO1CCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s11;s8s9;s12;s13;s14;s15;s16;s17;s18;s1s2s3s10;s4s5s6s10;s19s20;s9;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000294289 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H22F6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.1497191999998 0 1 AuxInfo=1/0/N:18,20,16,23,14,19,12,17,11,15,9,13,10,21,22,1,2,3,4,5,6,8,7/E:(14,15)(16,17,18,19,20,21)/CRV:12.3,22.1/rA:45FFFFFFOO1CCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s11;s8s9;s12;s13;s14;s15;s16;s17;s18;s1s2s3s10;s4s5s6s10;s19s20;s9;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12815.inp" -scrdir="/scratch/" chk=000294289-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294289 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 19 19 19 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000135 0.000040 0.020543 0.007042 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.947431e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2320.8954768782 274 640 274 91 91 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 45 45 45 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 0 326.1497191999998 AuxInfo=1/0/N:18,20,16,23,14,19,12,17,11,15,9,13,10,21,22,1,2,3,4,5,6,8,7/E:(14,15)(16,17,18,19,20,21)/CRV:12.3,22.1/rA:45FFFFFFOO1CCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s11;s8s9;s12;s13;s14;s15;s16;s17;s18;s1s2s3s10;s4s5s6s10;s19s20;s9;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267005 0.000000 2.249001 2.262399 0.000000 4.277744 2.837762 3.054027 0.000000 4.211549 3.923416 2.679542 2.269898 0.000000 4.911233 4.333705 4.192657 2.266537 2.250522 0.000000 2.696857 3.656032 3.000264 3.698643 2.794413 3.011294 0.000000 4.694692 5.111991 5.344053 4.651765 4.461037 3.064651 2.652768 0.000000 3.203076 2.847895 3.832063 3.067757 3.827145 2.845965 2.518376 2.439239 0.000000 2.467446 2.476751 2.481929 2.488021 2.494660 2.462914 1.434322 2.939265 1.578653 0.000000 2.923081 3.145038 4.401710 4.422557 5.095957 4.383827 3.156840 3.092025 1.572731 2.611514 0.000000 4.400420 4.430565 5.923320 5.546150 6.437960 5.327087 4.514883 3.589354 2.644706 4.021023 1.549980 0.000000 4.486575 4.368069 5.038246 3.873734 4.299470 2.661573 2.931922 1.270366 1.548641 2.563564 2.519780 2.970429 0.000000 5.281407 4.665096 6.545998 5.702764 7.070874 5.827854 5.628184 4.684722 3.329698 4.808566 2.634357 1.550805 3.755368 0.000000 5.791624 5.234212 6.193767 4.370338 5.232204 3.194050 4.385918 2.447432 2.612748 3.812708 3.516383 3.423505 1.510279 3.674754 0.000000 6.748465 6.222670 8.090793 7.112765 8.477998 7.026413 6.948255 5.581175 4.709399 6.244474 4.000042 2.578453 4.772396 1.560459 4.370111 0.000000 7.039394 6.721329 7.570761 5.819552 6.422960 4.307559 5.395366 2.934025 3.979348 5.119912 4.621107 4.198573 2.598253 4.516963 1.545368 4.751297 0.000000 7.875550 7.018723 8.928117 7.448252 9.013294 7.337231 7.846421 6.262664 5.460487 7.022829 5.129530 3.845183 5.340904 2.640092 4.506590 1.555122 4.725611 0.000000 8.196076 7.636121 8.768712 6.790189 7.717330 5.547473 6.820183 4.431024 5.075318 6.378399 5.564215 4.805534 3.916769 4.687463 2.585101 4.485779 1.554568 4.001456 0.000000 7.971343 7.042914 8.745324 6.876193 8.375002 6.467887 7.457214 5.609640 5.126114 6.654547 5.214623 4.135995 4.681225 3.208747 3.518073 2.631104 3.558900 1.553627 2.631507 0.000000 1.401082 1.420585 1.403232 2.892225 3.080713 3.808108 2.404085 4.381625 2.604132 1.573145 3.010276 4.525239 3.958455 5.181605 5.133188 6.717928 6.514763 7.618483 7.659051 7.511355 0.000000 3.785693 3.148357 2.792096 1.417660 1.390387 1.423103 2.450581 3.591923 2.572465 1.579248 3.979414 5.216489 3.132094 5.741682 3.988628 7.131258 5.305765 7.628124 6.522314 7.009203 2.551106 0.000000 8.134914 7.572086 9.005926 7.266989 8.401654 6.378641 7.223064 4.983530 5.202157 6.692862 5.289685 4.176518 4.349833 3.792808 3.199341 3.181988 2.610465 2.621456 1.560584 1.554440 7.763461 7.105180 0.000000 3.743202 2.639946 4.053477 2.649008 4.057428 2.976759 3.433034 3.318925 1.103707 2.195253 2.197599 2.967505 2.180250 3.105484 2.644777 4.519832 4.160442 5.053452 5.009361 4.702587 2.910156 2.695070 5.078781 0.000000 2.488516 2.498890 4.073716 4.443527 5.299262 4.925932 3.630239 4.117439 2.190037 2.894338 1.104222 2.167967 3.472406 2.819869 4.381309 4.286767 5.597261 5.446268 6.434975 5.731356 2.696416 4.245002 6.046647 2.466917 0.000000 2.686602 3.669678 4.424509 4.965344 5.159602 4.670836 2.745742 2.932157 2.182030 2.732364 1.105880 2.174392 2.832922 3.551441 4.080321 4.750422 4.992777 5.977452 6.092747 6.049400 3.133581 4.249004 5.899631 3.084702 1.780167 0.000000 4.614786 4.992134 6.433005 6.465548 7.224051 6.292056 5.058574 4.313613 3.553326 4.745324 2.153249 1.108337 3.918536 2.167689 4.465247 2.819568 5.077134 4.301944 5.631108 4.865454 5.044592 6.085400 4.845535 3.963189 2.516556 2.390283 0.000000 5.059222 5.192302 6.461325 5.846119 6.568779 5.192529 4.586604 3.028325 2.878379 4.284510 2.196335 1.108944 2.587523 2.184678 2.883773 2.746662 3.322713 3.815389 3.984087 3.816778 5.105646 5.359926 3.471183 3.327281 3.093181 2.554831 1.761462 0.000000 5.391603 4.406605 6.286936 4.968857 6.528791 5.140826 5.482235 4.498437 2.998098 4.493590 2.863429 2.194775 3.379529 1.106959 3.039211 2.196887 4.064425 2.648022 4.205581 2.767263 4.999213 5.153746 3.544147 2.482414 3.096135 3.898616 3.090914 2.601381 0.000000 5.081964 4.339669 6.393587 5.828521 7.299284 6.335569 5.947934 5.454641 3.738221 5.035220 2.891872 2.180294 4.513553 1.107729 4.588615 2.205906 5.566814 3.259558 5.750696 4.063885 5.067394 6.017445 4.834738 3.412667 2.635158 3.820276 2.485853 3.092669 1.760698 0.000000 5.786130 5.002698 6.340650 4.531368 5.762864 3.883412 4.884749 3.223754 2.660523 4.098483 3.278272 2.905838 2.113154 2.757687 1.102320 3.435958 2.195307 3.516515 2.660296 2.670250 5.175608 4.418110 2.756643 2.396134 3.993418 4.066391 3.975917 2.570107 2.015689 3.671210 0.000000 6.089877 5.249086 6.085882 3.813310 4.801690 2.633537 4.591950 3.041805 2.962500 3.875374 4.188203 4.325899 2.112410 4.407555 1.111696 5.186231 2.201423 5.129445 3.053395 4.007499 5.202274 3.603957 3.899076 2.745709 4.920289 4.801942 5.408148 3.930175 3.575228 5.204866 1.751077 0.000000 7.116027 6.643385 8.600289 7.863586 9.260376 7.959329 7.655420 6.495842 5.485942 6.953743 4.565869 3.184251 5.723060 2.194982 5.439062 1.107303 5.843775 2.171002 5.553393 3.553550 7.227649 7.934836 4.176491 5.293594 4.650481 5.263252 3.087823 3.552278 3.000517 2.341209 4.495135 6.242739 0.000000 6.924621 6.711927 8.385359 7.519960 8.642337 7.123579 6.867641 5.241902 4.851881 6.375313 4.076847 2.538861 4.649637 2.185366 4.310526 1.108124 4.397843 2.179862 4.193243 2.913522 6.994644 7.336251 2.886538 4.889781 4.574611 4.617731 2.625324 2.336049 2.867067 2.996009 3.573113 5.270009 1.761826 0.000000 7.511241 7.236483 7.813293 5.964091 6.309567 4.156653 5.544433 3.121670 4.520431 5.402136 5.367685 5.153603 3.044628 5.554249 2.180759 5.854490 1.105849 5.776084 2.194852 4.513424 6.900346 5.352013 3.552230 4.746962 6.358619 5.637984 6.033845 4.284022 5.038567 6.574738 3.068418 2.412518 6.948278 5.492776 0.000000 6.896970 6.913241 7.702179 6.357480 6.748535 4.806287 5.272511 2.664051 4.086660 5.222119 4.419728 3.889430 2.684682 4.495130 2.176834 4.643452 1.107442 4.888601 2.182484 3.975891 6.584721 5.678902 2.809995 4.500264 5.471511 4.595498 4.595527 2.859812 4.307727 5.563855 2.730845 3.072939 5.673612 4.065010 1.765530 0.000000 8.035903 6.920172 8.963383 7.413894 9.179720 7.613139 8.244190 6.916077 5.768181 7.269806 5.492739 4.371058 5.875221 2.928015 5.053448 2.187580 5.492588 1.109174 4.782922 2.174171 7.706711 7.792223 3.551064 5.180479 5.616722 6.443365 4.846200 4.560452 2.785741 3.224119 3.986031 5.510674 2.487397 3.091714 6.505162 5.781112 0.000000 8.825798 8.077607 9.977764 8.539920 10.054255 8.328041 8.776365 7.049534 6.460046 8.033609 6.033548 4.635911 6.232386 3.563249 5.367044 2.171430 5.331567 1.109474 4.415696 2.184081 8.647366 8.674782 2.905416 6.122825 6.376656 6.796335 4.919491 4.504466 3.724522 4.136671 4.458058 6.034289 2.452530 2.470254 6.362568 5.394617 1.774269 0.000000 8.528435 7.694695 8.861221 6.571617 7.682676 5.472821 7.178633 4.983975 5.336204 6.577998 6.025273 5.391119 4.303334 5.056404 2.817690 4.948606 2.197142 4.216835 1.109579 2.683298 7.831832 6.490737 2.200327 5.068779 6.802863 6.670384 6.309518 4.716812 4.367279 6.037801 2.824231 2.890693 6.007628 4.877674 2.574066 3.103316 4.787001 4.703926 0.000000 9.088270 8.660017 9.682098 7.737043 8.494340 6.303854 7.546758 5.017344 6.013414 7.250577 6.467727 5.672222 4.729248 5.656308 3.509236 5.299847 2.161568 4.786981 1.107056 3.479561 8.594264 7.374994 2.192890 6.040449 7.392992 6.884860 6.405195 4.749348 5.263313 6.739423 3.729429 3.941824 6.320417 4.856119 2.426926 2.524360 5.631920 4.998262 1.770522 0.000000 7.258562 6.156921 7.835513 5.822573 7.416699 5.548765 6.734703 5.102946 4.347259 5.814901 4.669283 3.869219 4.031191 2.941334 2.858688 2.934185 3.316513 2.182022 2.740215 1.107322 6.662618 6.047549 2.196886 3.787256 5.140589 5.585269 4.768264 3.676286 2.163001 3.743153 1.921625 3.171147 3.907362 3.377946 4.215087 3.915586 2.467995 3.090040 2.572893 3.770777 0.000000 8.956233 7.871537 9.590713 7.499198 9.095635 7.127628 8.401738 6.531772 6.064651 7.547792 6.265216 5.231665 5.592268 4.215728 4.296046 3.559377 4.217876 2.176781 3.013737 1.108734 8.410383 7.744846 2.181550 5.542859 6.740378 7.126378 5.954978 4.918913 3.694264 4.967429 3.530168 4.586561 4.340678 3.888017 5.031802 4.764048 2.472668 2.482936 2.752128 3.689782 1.755834 0.000000 9.158613 8.641671 10.098382 8.365983 9.484289 7.433980 8.251755 5.927868 6.284398 7.776571 6.277048 5.054381 5.397895 4.634699 4.262006 3.717249 3.456631 2.984578 2.195960 2.171258 8.841608 8.200330 1.107773 6.177275 7.023353 6.836438 5.579520 4.328229 4.501298 5.631910 3.863728 4.929831 4.552731 3.315283 4.268961 3.535995 3.932570 2.846481 2.781046 2.328318 3.073823 2.401662 0.000000 7.496031 7.200353 8.587102 7.199828 8.173163 6.284555 6.662675 4.439926 4.762912 6.260924 4.603130 3.385379 3.940285 3.299619 3.128618 2.716255 2.614888 2.734513 2.174491 2.194585 7.290693 6.896036 1.107756 4.830746 5.412474 5.094599 3.931380 2.576559 3.329226 4.379451 2.726055 4.059928 3.699469 2.122038 3.654883 2.402159 3.776292 3.040995 3.047702 2.742892 2.706161 3.080887 1.763898 0.000000 3.451726 4.339062 3.982482 4.184144 3.415583 2.995884 1.016260 1.742017 2.477774 1.991800 3.089453 4.197811 2.351933 5.403393 3.816583 6.577298 4.618427 7.443578 6.094168 6.970861 3.239082 2.903909 6.556640 3.498489 3.833696 2.621152 4.764777 4.037006 5.281756 5.895837 4.437665 4.159519 7.353438 6.364562 4.739440 4.396453 7.958875 8.311975 6.546633 6.739636 6.338283 7.923242 7.543647 5.967559 0.000000 C15H22F6O2 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 0 326.1497191999998 AuxInfo=1/0/N:18,20,16,23,14,19,12,17,11,15,9,13,10,21,22,1,2,3,4,5,6,8,7/E:(14,15)(16,17,18,19,20,21)/CRV:12.3,22.1/rA:45FFFFFFOO1CCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s11;s8s9;s12;s13;s14;s15;s16;s17;s18;s1s2s3s10;s4s5s6s10;s19s20;s9;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4120263 0.1565175 0.1347991 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= 16653 NPrTT= 84804 LenC2= 14486 LenP2D= 45438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.50D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 266 266 266 266 266 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1332.25043327980 -1332.14820917294 0.102224106852 -1332.70356666434 -0.555357491396 -1332.75186993023 -0.048303265888 -1332.80120695928 -0.049337029057 -1332.80907762814 -0.007870668852 -1332.80943752342 -0.000359895289 -1332.80947469388 -0.000037170460 -1332.80947891758 -0.000004223699 -1332.80948986854 -0.000010950953 -1332.80949025872 -0.000000390181 -1332.80949016614 0.000000092577 -1332.80949043372 -0.000000267574 -1332.80949045892 -0.000000025202 -1332.80949045962 -0.000000000699 -1332.80949045966 -0.000000000044 -1332.80949045963 0.000000000034 -1332.80949046 17 1.326671857499e+03 -7.776678460109e+03 2.796301635271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133196. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.61D+02 3.23D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 4.20D+01 1.15D+00. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.80D-01 5.28D-02. 135 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.79D-04 1.44D-03. 79 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 2.98D-08 1.23D-05. 10 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 3.47D-12 2.36D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.00D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 632 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.707 1.166 163.219 7.923 -3.194 143.948 275.183 0.783 259.148 14.004 -13.452 282.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5373.700S 2018-04-23T06:36:24.000+02:00 -24.32639 -24.32432 -24.32232 -24.32155 -24.32077 -24.31910 -18.79991 -18.79090 -10.17183 -10.17147 -10.04665 -10.03066 -9.96371 -9.92750 -9.92738 -9.91551 -9.91076 -9.90818 -9.90561 -9.90318 -9.90314 -9.90305 -9.90160 -1.21469 -1.20851 -1.13619 -1.13433 -1.13107 -1.12980 -1.00114 -0.97311 -0.78918 -0.75467 -0.74180 -0.73237 -0.69510 -0.68741 -0.66408 -0.63780 -0.62152 -0.60194 -0.57199 -0.56208 -0.54984 -0.54458 -0.53944 -0.53090 -0.52886 -0.51923 -0.50854 -0.50723 -0.48724 -0.47074 -0.46729 -0.44047 -0.42696 -0.42495 -0.41788 -0.41281 -0.41249 -0.40808 -0.40495 -0.40241 -0.39521 -0.38952 -0.38567 -0.38244 -0.37651 -0.37439 -0.37206 -0.36987 -0.36739 -0.36507 -0.36107 -0.35906 -0.35878 -0.34610 -0.34378 -0.33614 -0.32908 -0.31804 -0.31434 -0.31252 -0.30280 -0.29411 -0.29171 -0.28391 -0.28093 -0.27433 -0.26352 -0.24185 -0.10417 -0.02325 -0.00502 0.02107 0.02464 0.02825 0.04276 0.04762 0.05560 0.06464 0.07595 0.08152 0.08690 0.09047 0.10368 0.10799 0.11305 0.11591 0.11836 0.12192 0.12873 0.13216 0.13751 0.13911 0.14601 0.15381 0.15518 0.16200 0.17008 0.17128 0.17686 0.17808 0.18510 0.19021 0.19619 0.20258 0.20756 0.21164 0.21872 0.22165 0.23275 0.23734 0.23974 0.24292 0.24676 0.25535 0.26011 0.26631 0.27406 0.28883 0.30156 0.30297 0.30996 0.31310 0.31526 0.32113 0.33130 0.33752 0.34009 0.35306 0.35819 0.36850 0.37277 0.38738 0.39240 0.39807 0.40767 0.41190 0.41738 0.42688 0.43298 0.44378 0.45188 0.45798 0.46325 0.46673 0.47374 0.48267 0.48857 0.50852 0.51528 0.52576 0.52955 0.53982 0.55212 0.57259 0.59051 0.59678 0.63696 0.66611 0.67798 0.69325 0.70984 0.72268 0.73567 0.74533 0.77759 0.78141 0.78987 0.80621 0.83247 0.83561 0.85430 0.86842 0.87367 0.89315 0.89731 0.90910 0.92967 0.93543 0.94625 0.95058 0.96055 0.97911 0.98784 1.00464 1.00810 1.01452 1.02197 1.03219 1.04208 1.04251 1.06162 1.06714 1.07238 1.09006 1.09584 1.10786 1.11426 1.12328 1.13646 1.14375 1.14660 1.16105 1.17093 1.17482 1.19372 1.19965 1.21834 1.22022 1.24174 1.25991 1.28144 1.29796 1.31959 1.32713 1.37303 1.40662 1.43428 1.45153 1.49773 1.54923 1.71988 1.77895 1.84718 1.87036 1.92361 1.94330 2.14579 2.19506 22.24355 22.35609 22.43320 22.48869 22.52681 22.54460 22.55851 22.59511 22.63501 22.64270 22.65633 22.67139 22.67754 22.68299 22.68899 41.53147 41.55239 52.91281 52.91721 52.95539 52.95728 53.02180 53.05622 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 F F F F F F O O 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 -0.129936 -0.156666 -0.129458 -0.152415 -0.113289 -0.162162 -0.401583 -0.237357 -0.334672 -0.002944 -0.405091 -0.441840 0.250901 -0.385795 -0.523955 -0.398402 -0.414408 -0.403005 -0.403343 -0.408391 0.362739 0.371021 -0.376322 0.284926 0.242335 0.243115 0.225933 0.209524 0.189698 0.222134 0.247884 0.274679 0.211104 0.197229 0.226063 0.216662 0.205447 0.197284 0.201664 0.212445 0.186338 0.213508 0.210479 0.196884 0.381033 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 F F F F F F O O C C C C C C C C C C C C C C C -0.129936 -0.156666 -0.129458 -0.152415 -0.113289 -0.162162 -0.020550 -0.237357 -0.049745 -0.002944 0.080360 -0.006383 0.250901 0.026037 -0.001393 0.009932 0.028317 -0.000273 0.010767 -0.008544 0.362739 0.371021 0.031041 0.00000 -2.66531564e+00 3.62392064e-01 -3.17922747e-01 1.93707397e+02 1.16583624e+00 1.63218913e+02 7.92339578e+00 -3.19444515e+00 1.43947851e+02 -8.2818 -1.7502 -0.0010 -0.0008 0.0005 8.1948 30.2630 40.4884 51.3540 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2440 40.4137 51.2636 56.4955 66.7536 82.2102 119.1435 134.4987 139.4391 150.2372 160.9041 178.0008 181.6451 195.3326 206.4674 234.2178 250.4525 260.6148 268.1786 272.4409 277.0411 294.9056 301.5395 312.6848 319.2884 336.2209 342.9810 365.4838 411.4578 425.5380 459.3845 461.3531 477.6023 488.6704 501.2178 535.2615 555.0381 614.8031 632.6116 668.0314 700.0020 708.6850 720.6625 729.3235 760.2780 785.0032 802.2743 830.4295 849.0389 852.9799 879.7605 895.1802 933.1492 937.9419 955.0466 969.2548 984.9547 993.7858 1005.8639 1027.4777 1029.8759 1039.9950 1060.5209 1071.3962 1077.9635 1086.3680 1092.7561 1096.1814 1109.7694 1111.1661 1118.1659 1128.2550 1153.7164 1158.2543 1161.8872 1176.8312 1208.1041 1218.1111 1232.6626 1262.5698 1273.5081 1277.5530 1282.2852 1296.3713 1300.4820 1306.7850 1314.1631 1321.3156 1334.0932 1344.9310 1351.8803 1353.1816 1359.3063 1361.7431 1371.6033 1424.9279 1435.5045 1457.3345 1465.3202 1469.4999 1472.4638 1475.7119 1483.9851 1484.7701 1487.2269 1498.3379 1602.2585 2964.3400 2969.6770 2970.6651 2971.4977 2975.2299 2979.4136 2983.8229 2987.3104 2992.3909 3003.5928 3008.7101 3013.1958 3021.3873 3031.1417 3031.8474 3041.4186 3046.7004 3049.2939 3052.2434 3071.8737 3078.4966 3102.9890 4.6335 10.3844 8.7203 6.0019 2.7751 9.0679 5.9664 3.0103 3.6272 3.2055 9.2457 3.7481 3.6251 3.8098 3.8794 3.7405 3.8742 3.0189 3.5647 4.3072 3.0954 11.0564 6.1580 5.1549 2.6705 3.5781 3.0515 3.1513 10.9691 2.3984 6.0492 9.5725 6.2535 14.3901 2.2794 2.7594 5.6977 8.2731 10.1243 6.4987 1.2177 1.2198 1.5439 1.4701 1.7362 1.7262 2.5157 2.9339 4.1924 1.9432 2.6129 2.9847 2.3241 2.2700 3.8830 2.0585 7.4788 2.2201 4.7338 2.4254 2.5175 2.1146 7.6125 3.6338 2.6864 5.3707 2.2321 2.5423 2.4674 2.7354 2.8116 1.3925 5.4772 4.8287 1.4154 1.4104 1.3501 1.3481 1.2820 1.2251 1.3276 1.1798 1.1714 1.1223 1.2251 1.2367 1.4153 1.1607 1.3924 1.3996 1.3747 1.3614 1.4335 1.3460 1.5919 1.1998 1.2373 1.0898 1.0825 1.0738 1.0818 1.0804 1.0809 1.0763 1.0813 1.0922 5.3266 1.0600 1.0680 1.0639 1.0624 1.0633 1.0624 1.0625 1.0619 1.0632 1.0741 1.0968 1.0860 1.0958 1.0988 1.0991 1.1013 1.0993 1.0976 1.0872 1.0872 1.1020 1.0691 0.0025 0.0100 0.0135 0.0113 0.0073 0.0361 0.0499 0.0321 0.0416 0.0426 0.1410 0.0700 0.0705 0.0856 0.0974 0.1209 0.1432 0.1208 0.1510 0.1884 0.1400 0.5665 0.3299 0.2970 0.1604 0.2383 0.2115 0.2480 1.0941 0.2559 0.7521 1.2004 0.8404 2.0246 0.3374 0.4658 1.0342 1.8424 2.3872 1.7087 0.3516 0.3609 0.4724 0.4607 0.5913 0.6268 0.9540 1.1921 1.7806 0.8330 1.1915 1.4092 1.1924 1.1766 2.0867 1.1394 4.2748 1.2919 2.8219 1.5086 1.5732 1.3476 5.0445 2.4576 1.8392 3.7345 1.5704 1.7999 1.7904 1.9899 2.0712 1.0444 4.2954 3.8167 1.1258 1.1508 1.1610 1.1785 1.1477 1.1506 1.2686 1.1345 1.1348 1.1112 1.2207 1.2443 1.4401 1.1939 1.4601 1.4916 1.4802 1.4688 1.5606 1.4706 1.7645 1.4353 1.5022 1.3637 1.3694 1.3661 1.3819 1.3863 1.4025 1.3979 1.4091 1.4447 8.0568 5.4880 5.5491 5.5319 5.5268 5.5454 5.5566 5.5735 5.5834 5.6091 5.7093 5.8500 5.8094 5.8938 5.9482 5.9528 6.0024 6.0119 6.0128 5.9677 6.0445 6.1536 6.0649 0.2576 0.3654 0.2382 0.2111 0.1928 0.1703 0.7311 2.1610 0.1975 0.5687 1.8587 2.9246 1.9231 0.9210 3.1668 1.1054 1.1027 0.3920 0.3016 0.4441 1.8607 0.5011 4.7000 4.8561 6.1847 6.7670 7.8119 1.5133 1.5823 2.9825 6.2577 3.2317 1.1519 1.2350 0.2170 9.0343 3.2671 35.4524 29.1579 8.0241 17.9763 59.0122 17.1674 15.3455 12.9065 2.1325 6.3936 3.0558 37.2099 1.5225 10.0085 47.8869 28.1594 19.5185 68.0290 19.5446 28.5183 9.0226 47.4337 22.7594 19.7104 30.6426 216.9992 67.2262 3.5996 102.6564 12.8791 51.4109 3.1016 24.8472 12.0171 9.5418 311.5800 141.1627 21.1959 5.6031 6.1044 0.1683 3.3589 5.9053 1.9879 6.6645 10.7329 1.4667 21.7482 5.3160 31.6107 5.9391 4.8853 1.7713 0.9124 1.8856 4.2597 8.5969 27.8416 120.0832 68.4408 16.4266 8.3169 8.0356 2.7621 6.6233 3.0271 1.6759 4.4486 33.9198 41.7133 35.8491 9.1035 2.3944 28.3394 10.8270 52.5239 10.1581 48.6261 10.6193 3.3949 4.7590 7.2369 16.0542 88.0513 6.6895 163.1640 106.3894 12.3470 30.6864 9.8977 11.5011 379.9509 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 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