Gaussian 09 GINC-KIMIK2070 CBGUSER 000179733 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:19,14,13,10,7,16,15,9,17,8,12,6,5,4,11,18,3,1,2/CRV:12.3,13.3,15.3,16.3,18.1,19.1/rA:42O1O1NCC3C3CCCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s6;s5;s1s4s8;s9;s7;s10;s3s13;s3s14;s12;s2s3s17;s12;s4;s7;s7;s9;s9;s8;s8;s10;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29095.inp" -scrdir="/scratch/" chk=000179733.chk nprocshared=4 mem=3GB #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 000179733 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 16 16 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 19 19 19 11 18 15 16 18 5 7 11 20 6 10 8 9 13 21 22 11 25 26 12 23 24 14 27 28 17 19 29 15 30 31 16 32 33 34 35 36 37 18 38 39 40 41 42 1.2029 1.2263 1.4917 1.4834 1.403 1.5185 1.5354 1.5429 1.1178 1.351 1.4921 1.5092 1.49 1.5318 1.1112 1.1134 1.5203 1.1025 1.1148 1.5458 1.1108 1.11 1.5338 1.112 1.1122 1.5432 1.5324 1.1222 1.5379 1.1096 1.1137 1.5362 1.1082 1.1152 1.1093 1.1187 1.1179 1.1157 1.5173 1.1083 1.1112 1.0965 1.0962 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 5 5 5 7 7 11 4 4 6 5 5 8 4 4 4 13 13 21 6 6 6 11 11 25 6 6 6 12 12 23 5 5 5 14 14 27 1 1 4 9 9 9 17 17 19 7 7 7 15 15 30 10 10 10 16 16 32 3 3 3 13 13 34 3 3 3 14 14 36 12 12 12 18 18 38 2 2 3 12 12 12 40 40 41 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 19 19 19 19 19 19 16 18 18 7 11 20 11 20 20 6 10 10 8 9 9 13 21 22 21 22 22 11 25 26 25 26 26 12 23 24 23 24 24 14 27 28 27 28 28 4 8 8 17 19 29 19 29 29 15 30 31 30 31 31 16 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 18 38 39 38 39 39 3 17 17 40 41 42 41 42 42 117.048 118.1384 123.3401 116.23 103.2934 109.3563 110.7091 108.3245 108.6709 111.8178 121.4733 126.5952 112.0223 127.9243 120.0529 115.4661 107.6838 108.5307 108.6936 110.0162 106.0156 104.1162 113.6088 110.8293 112.1736 110.2652 105.9388 112.5848 109.3509 110.4795 109.1242 109.7828 105.2482 114.0638 109.8792 108.869 109.4653 108.8313 105.3613 125.5864 126.1824 108.2188 111.4976 109.9487 108.6806 110.0094 107.927 108.7032 115.6243 108.9145 111.0439 107.7875 108.5212 104.2995 114.2878 109.0245 109.159 108.5129 109.8081 105.6915 114.9232 109.1464 106.5839 110.7114 108.0107 107.0974 115.1102 109.0406 107.4893 109.4802 109.0796 106.263 110.5506 110.349 109.6643 112.9716 107.2765 105.8407 119.5822 121.0736 119.1241 111.2918 111.3316 112.211 106.8394 107.4792 107.4197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 16 16 16 18 18 18 15 15 15 18 18 18 15 15 16 16 7 7 11 11 20 20 5 5 5 11 11 11 20 20 20 5 5 7 7 20 20 4 4 10 10 4 4 4 6 6 6 5 5 5 9 9 9 5 5 5 8 8 8 4 4 4 21 21 21 22 22 22 6 6 25 25 26 26 6 6 6 23 23 23 24 24 24 5 5 5 27 27 27 28 28 28 9 9 9 19 19 19 29 29 29 9 9 9 17 17 17 29 29 29 7 7 7 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 12 12 38 38 39 39 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 13 34 35 13 34 35 14 36 37 14 36 37 2 17 2 17 6 10 6 10 6 10 13 21 22 13 21 22 13 21 22 1 8 1 8 1 8 8 9 8 9 14 27 28 14 27 28 11 25 26 11 25 26 12 23 24 12 23 24 15 30 31 15 30 31 15 30 31 1 4 1 4 1 4 17 19 29 17 19 29 17 19 29 16 32 33 16 32 33 16 32 33 18 38 39 18 38 39 18 38 39 40 41 42 40 41 42 40 41 42 3 34 35 3 34 35 3 34 35 3 36 37 3 36 37 3 36 37 2 3 2 3 2 3 109.0334 -16.0063 -131.3543 -57.5917 177.3686 62.0206 -61.6298 174.911 60.1169 104.2376 -19.2215 -134.0157 -6.4294 178.9029 -172.1526 13.1797 118.5641 -65.0708 -2.8676 173.4974 -118.4401 57.9249 -63.8538 174.5151 60.1666 53.5532 -68.0779 177.5736 172.6138 50.9827 -63.3658 -172.4263 6.3548 62.4856 -118.7333 -56.3655 122.4155 -1.8377 177.915 -177.9759 1.7767 67.1659 -169.498 -54.5834 -117.0382 6.2978 121.2124 5.7894 128.1082 -112.7525 -173.9852 -51.6664 67.4729 107.923 -130.6003 -15.2141 -72.3419 49.1348 164.521 100.2395 -138.2603 -23.9561 -138.6739 -17.1737 97.1306 -22.9999 98.5003 -147.1955 171.4245 -7.3473 48.165 -130.6069 -69.6479 111.5802 -64.7371 172.974 54.1041 173.6573 51.3684 -67.5015 58.7884 -63.5005 177.6295 66.7118 -171.6822 -56.6799 -56.8482 64.7577 179.7601 -171.5181 -49.9121 65.0902 75.4454 -50.2576 -166.4699 -162.3007 71.9963 -44.2159 -43.8444 -169.5474 74.2404 -176.9549 -57.8787 62.559 59.8787 178.9549 -60.6073 -58.0988 60.9774 -178.5849 -74.5384 49.6797 166.6439 163.3585 -72.4235 44.5408 50.9606 175.1786 -67.8571 -70.1319 53.0938 168.9853 167.9812 -68.793 47.0984 52.9091 176.1348 -67.9738 53.095 -132.3194 177.3079 -8.1065 -66.4401 108.1455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 12171 LenP2D= 40471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.73D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00339 0.00408 0.00456 0.00520 0.00593 0.00653 0.00942 0.01212 0.01263 0.01630 0.01709 0.02009 0.02274 0.02651 0.02794 0.03089 0.03380 0.03512 0.03968 0.04021 0.04248 0.04318 0.04509 0.04577 0.04655 0.04723 0.04863 0.04995 0.05053 0.05282 0.05463 0.05495 0.05773 0.05799 0.06083 0.06141 0.06595 0.06736 0.06809 0.06987 0.07223 0.08283 0.08636 0.08698 0.08941 0.09121 0.09233 0.09344 0.09424 0.09594 0.09750 0.09882 0.09985 0.10064 0.10142 0.11099 0.12875 0.12993 0.14138 0.14414 0.15142 0.15963 0.16000 0.16008 0.16103 0.16639 0.18279 0.19923 0.20873 0.22960 0.24076 0.24507 0.24979 0.25120 0.26670 0.27136 0.27454 0.27563 0.27833 0.27908 0.28556 0.28868 0.29165 0.29224 0.29361 0.30243 0.30777 0.31136 0.31262 0.31632 0.31785 0.31831 0.31986 0.32031 0.32096 0.32131 0.32301 0.32360 0.32366 0.32428 0.32489 0.32495 0.32517 0.32604 0.32618 0.32679 0.32718 0.32820 0.33224 0.33398 0.34032 0.34098 0.34230 0.35656 0.38288 0.41708 0.52274 0.77444 0.98975 RFO step: Lambda=-1.06996588D-06. 1 2 3 0.00135687 0.00000115 0.00000000 0.00000245 0.00000227 0.00000227 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 2.36943 2.41676 2.81452 2.79433 2.62565 2.88776 2.96431 2.92380 2.10357 2.59161 2.86632 2.87577 2.85736 2.93145 2.09414 2.09262 2.89442 2.09433 2.09773 2.95502 2.09708 2.09427 2.93959 2.09215 2.09985 2.94322 2.91956 2.09289 2.93347 2.09631 2.08546 2.92391 2.09551 2.08736 2.09099 2.09170 2.08068 2.09680 2.90122 2.08602 2.09270 2.08925 2.08964 2.09344 2.04302 2.03943 2.20072 2.09071 1.79987 1.92737 1.90750 1.84188 1.89011 1.95077 2.11662 2.21208 1.95212 2.23936 2.09163 2.04320 1.83055 1.91495 1.88325 1.92909 1.85033 1.81053 1.98600 1.96712 1.93813 1.90612 1.85639 1.99585 1.90263 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-0.97907 2.17554 -0.01018 -3.13816 -3.06083 0.09438 1.18653 -2.93493 -0.91892 -2.05391 0.10782 2.12383 0.09351 2.20102 -1.96590 -3.06040 -0.95288 1.16338 1.82799 -2.35628 -0.31412 -1.29904 0.79988 2.84204 1.54850 -2.66110 -0.65239 -2.67760 -0.60402 1.40470 -0.66126 1.41233 -2.86214 3.01583 -0.13903 0.87617 -2.27869 -1.16565 1.96268 -1.13697 3.00153 0.92172 3.03229 0.88760 -1.19221 1.03497 -1.10971 3.09366 1.08999 -3.09563 -1.07440 -1.08594 1.01162 3.03286 -3.07614 -0.97858 1.04266 1.30188 -0.93113 -2.95529 -2.83849 1.21168 -0.81248 -0.77835 -3.01137 1.24766 -3.09761 -1.00395 1.08819 1.02408 3.11774 -1.07331 -1.01571 1.07794 -3.11310 -1.18720 0.95192 2.99403 3.00111 -1.14295 0.89916 1.03711 -3.10695 -1.06484 -1.07924 1.06811 3.09048 3.09664 -1.03919 0.98318 1.09089 -3.04494 -1.02257 0.98369 -2.17326 -3.12047 0.00577 -1.06589 2.06035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000045 0.007647 0.001357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.593734e-06 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 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 19 19 19 11 18 15 16 18 5 7 11 20 6 10 8 9 13 21 22 11 25 26 12 23 24 14 27 28 17 19 29 15 30 31 16 32 33 34 35 36 37 18 38 39 40 41 42 1.2539 1.2789 1.4894 1.4787 1.3894 1.5281 1.5686 1.5472 1.1132 1.3714 1.5168 1.5218 1.5121 1.5513 1.1082 1.1074 1.5317 1.1083 1.1101 1.5637 1.1097 1.1082 1.5556 1.1071 1.1112 1.5575 1.545 1.1075 1.5523 1.1093 1.1036 1.5473 1.1089 1.1046 1.1065 1.1069 1.101 1.1096 1.5353 1.1039 1.1074 1.1056 1.1058 1.1078 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 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 15 15 16 5 5 5 7 7 11 4 4 6 5 5 8 4 4 4 13 13 21 6 6 6 11 11 25 6 6 6 12 12 23 5 5 5 14 14 27 1 1 4 9 9 9 17 17 19 7 7 7 15 15 30 10 10 10 16 16 32 3 3 3 13 13 34 3 3 3 14 14 36 12 12 12 18 18 38 2 2 3 12 12 12 40 40 41 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 19 19 19 19 19 19 16 18 18 7 11 20 11 20 20 6 10 10 8 9 9 13 21 22 21 22 22 11 25 26 25 26 26 12 23 24 23 24 24 14 27 28 27 28 28 4 8 8 17 19 29 19 29 29 15 30 31 30 31 31 16 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 18 38 39 38 39 39 3 17 17 40 41 42 41 42 42 117.0565 116.8505 126.0922 119.789 103.125 110.4305 109.2916 105.5322 108.2954 111.7707 121.2733 126.7428 111.8482 128.3059 119.8415 117.067 104.8829 109.7187 107.9025 110.5288 106.0159 103.7357 113.7895 112.7077 111.0468 109.2127 106.3635 114.3536 109.0125 111.2299 107.4391 108.0573 106.3864 116.5452 109.9831 108.2844 108.3993 107.0297 106.0703 124.7988 126.324 108.8723 111.8767 110.0361 108.9674 110.2263 106.8658 108.7644 118.7337 107.3753 110.9517 105.0756 108.0922 105.7109 114.804 108.476 110.062 107.4658 109.4487 106.1981 117.104 107.1847 107.4015 109.8816 106.89 108.0579 114.4618 109.2961 108.2621 109.4078 108.6052 106.5017 112.261 108.8639 107.9403 114.5511 105.7226 107.1407 120.2581 118.2603 121.4762 111.1033 111.0169 111.3112 107.798 107.8214 107.6246 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 16 16 16 18 18 18 15 15 15 18 18 18 15 15 16 16 7 7 11 11 20 20 5 5 5 11 11 11 20 20 20 5 5 7 7 20 20 4 4 10 10 4 4 4 6 6 6 5 5 5 9 9 9 5 5 5 8 8 8 4 4 4 21 21 21 22 22 22 6 6 25 25 26 26 6 6 6 23 23 23 24 24 24 5 5 5 27 27 27 28 28 28 9 9 9 19 19 19 29 29 29 9 9 9 17 17 17 29 29 29 7 7 7 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 12 12 38 38 39 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 13 34 35 13 34 35 14 36 37 14 36 37 2 17 2 17 6 10 6 10 6 10 13 21 22 13 21 22 13 21 22 1 8 1 8 1 8 8 9 8 9 14 27 28 14 27 28 11 25 26 11 25 26 12 23 24 12 23 24 15 30 31 15 30 31 15 30 31 1 4 1 4 1 4 17 19 29 17 19 29 17 19 29 16 32 33 16 32 33 16 32 33 18 38 39 18 38 39 18 38 39 40 41 42 40 41 42 40 41 42 3 34 35 3 34 35 3 34 35 3 36 37 3 36 37 3 36 37 2 3 2 3 2 112.6697 -11.2595 -127.1688 -67.6274 168.4434 52.5341 -70.0666 166.836 51.213 110.2614 -12.836 -128.459 -0.8833 -180.0238 178.7893 -0.3512 117.2424 -67.7223 -4.3832 170.6521 -119.9035 55.1318 -56.1352 -175.6727 70.8418 62.3931 -57.1444 -170.63 178.6554 59.118 -54.3676 -173.1511 7.6189 58.3795 -120.8506 -56.1113 124.6587 -0.5934 -179.8112 -175.2971 5.485 68.0264 -168.1183 -52.6276 -117.7298 6.1255 121.6162 5.3606 126.1436 -112.6424 -175.347 -54.564 66.6501 104.5969 -135.1439 -18.145 -74.5662 45.693 162.6919 88.6803 -152.4807 -37.4167 -153.4032 -34.5642 80.4998 -37.8996 80.9395 -163.9966 172.8236 -7.9611 50.2083 -130.5764 -66.7776 112.4376 -65.0928 172.02 52.8504 173.7752 50.888 -68.2816 59.3542 -63.533 177.2974 62.3754 -177.4243 -61.6299 -62.2893 57.911 173.7054 -176.3055 -56.1052 59.6891 74.6733 -53.2285 -169.2039 -162.5475 69.5508 -46.4247 -44.5179 -172.4196 71.6049 -177.4742 -57.523 62.3478 58.674 178.6253 -61.504 -58.1806 61.7706 -178.3586 -68.0005 54.5489 171.5679 171.9742 -65.4764 51.5426 59.4531 -177.9975 -60.9785 -61.7566 61.2805 177.1526 177.4862 -59.4766 56.3955 62.5732 -174.3896 -58.5175 56.2981 -124.5448 -178.877 0.2801 -61.1536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 238.17669999999987 AuxInfo=1/0/N:19,14,13,10,7,16,15,9,17,8,12,6,5,4,11,18,3,1,2/CRV:12.3,13.3,15.3,16.3,18.1,19.1/rA:42O1O1NCC3C3CCCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s6;s5;s1s4s8;s9;s7;s10;s3s13;s3s14;s12;s2s3s17;s12;s4;s7;s7;s9;s9;s8;s8;s10;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.761030 0.000000 5.327640 2.273985 0.000000 2.447015 4.137852 3.662602 0.000000 3.567397 3.741763 3.079440 1.518521 0.000000 3.556421 3.312109 3.437176 2.378237 1.350996 0.000000 3.079438 4.054781 3.277858 1.535422 2.593150 3.522493 0.000000 2.432655 3.353699 4.169643 2.481712 2.373206 1.509242 3.564021 0.000000 4.922511 3.696247 3.946894 3.833534 2.553383 1.490008 4.902871 2.598137 0.000000 4.950948 4.580216 3.209871 2.626472 1.492132 2.540708 3.301004 3.823493 3.156626 0.000000 1.202928 3.971793 4.353372 1.542942 2.400845 2.389239 2.532529 1.520335 3.810055 3.834920 0.000000 5.625848 2.935197 3.673235 4.719923 3.549702 2.525610 5.456505 3.267290 1.545789 4.115378 4.576785 0.000000 3.544030 2.938578 2.554169 2.593529 3.212031 3.747087 1.531774 3.653846 4.949053 4.004212 3.021559 5.055874 0.000000 5.654825 4.528480 2.548448 3.271264 2.538768 3.614220 3.215664 4.763727 4.220406 1.533788 4.614052 4.754109 3.664774 0.000000 4.962720 2.726491 1.491665 3.562422 3.610179 4.164338 2.597916 4.503503 5.035517 3.942925 4.239072 4.871256 1.537936 3.140111 0.000000 6.122980 3.642126 1.483428 4.016263 3.162908 3.811617 3.779692 4.914857 4.139841 2.578904 5.058158 4.147151 3.579529 1.536204 2.537338 0.000000 6.050430 2.393117 2.518479 4.753420 3.602222 3.077297 5.096115 3.983936 2.553301 3.845821 4.963961 1.543213 4.499006 3.972859 3.881632 2.972606 0.000000 5.147995 1.226347 1.402972 3.927570 3.181048 2.945862 3.924342 3.532883 3.168903 3.684308 4.159260 2.515491 3.078001 3.543716 2.483405 2.540980 1.517321 0.000000 7.009988 4.260256 4.972900 6.157299 4.892435 3.856805 6.960968 4.591751 2.520687 5.241808 5.988913 1.532352 6.570964 5.910472 6.272440 5.246516 2.519508 3.840622 0.000000 2.773971 5.250335 4.619423 1.117771 2.163439 3.108448 2.164742 3.239172 4.483165 2.902546 2.175848 5.578628 3.525395 3.676638 4.490354 4.729182 5.691924 4.979253 6.933978 0.000000 2.918080 4.889853 4.318948 2.151483 3.509974 4.373789 1.111217 4.133144 5.821082 4.258966 2.812912 6.421199 2.161533 4.211499 3.426522 4.851112 6.147141 4.927858 7.934997 2.404215 0.000000 4.112415 4.610162 3.259002 2.164228 2.845172 4.017365 1.113423 4.398258 5.268347 3.012239 3.488660 5.854211 2.180273 2.564741 2.644359 3.357917 5.299791 4.222018 7.299505 2.501368 1.776859 0.000000 5.107889 4.507684 5.021410 4.416950 3.303835 2.133253 5.653544 2.801037 1.110776 3.996115 4.123710 2.179069 5.782467 5.214149 6.035041 5.240530 3.505020 4.163376 2.684352 4.931490 6.467195 6.107644 0.000000 5.668825 4.395830 4.113087 4.188139 2.723133 2.146971 5.231823 3.513537 1.109984 2.765085 4.508536 2.187000 5.429816 3.859625 5.328105 3.901015 2.789885 3.603038 2.792423 4.689835 6.203832 5.375295 1.764772 0.000000 2.768970 4.253518 5.217560 3.314955 3.192093 2.196846 4.535437 1.102510 2.888145 4.566438 2.189104 3.665741 4.718278 5.681056 5.604444 5.894473 4.693497 4.474977 4.741214 3.833293 4.986173 5.372086 2.643827 3.826432 0.000000 2.859529 2.601252 3.982737 3.174256 3.079378 2.171919 3.877889 1.114828 2.958319 4.471923 2.174484 3.068203 3.509015 5.165269 4.268090 4.999093 3.695888 3.115080 4.409057 4.095820 4.455256 4.770935 3.243430 3.981793 1.770147 0.000000 5.684534 4.805167 3.573122 3.539246 2.142765 2.678504 4.325243 4.149628 2.721574 1.112007 4.515801 3.679261 4.844102 2.173888 4.614305 2.808320 3.508441 3.798064 4.552400 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5.059302 3.565108 4.204384 2.653356 1.103875 2.232467 2.851302 5.833495 6.534301 5.657874 3.743706 2.517088 5.372745 4.653921 2.976311 4.555301 3.067216 6.056637 4.937562 4.036564 4.489221 4.739605 4.599213 1.861609 3.477639 0.000000 7.073371 2.684108 3.206952 5.844764 4.753794 4.193857 6.120834 4.986316 3.517950 4.976942 6.001401 2.171329 5.296886 4.960606 4.438716 3.764969 1.107410 2.122453 2.650318 6.823177 7.080821 6.498545 4.313768 3.740087 5.673161 4.575236 4.620135 6.075047 2.540988 6.155421 4.921239 5.576937 5.698611 5.195143 4.417300 3.216332 4.386928 1.779172 0.000000 7.797848 4.366708 5.319460 6.978894 5.777922 4.761041 7.676433 5.386344 3.520513 6.154386 6.774924 2.199822 7.074796 6.644451 6.557830 5.784732 2.791075 4.104756 1.105581 7.859114 8.545224 8.200516 3.702822 3.810760 5.623579 5.034257 5.531080 7.126146 2.511913 8.003330 6.471958 7.200221 7.488913 7.397150 6.614978 5.089044 6.577434 3.240269 2.435485 0.000000 7.175785 5.000581 5.860786 6.550734 5.353972 4.160570 7.563614 4.702274 2.780684 5.859707 6.188112 2.198888 7.275317 6.741301 7.070053 6.264426 3.516818 4.732256 1.105792 7.281323 8.346188 8.150418 2.445218 3.144078 4.626922 4.605163 5.192240 6.661743 2.533986 8.278467 6.625319 7.310028 7.577214 7.921096 7.337141 5.641856 7.229593 3.853278 3.689134 1.786745 0.000000 7.741465 4.977560 5.212638 6.539977 5.131824 4.275468 7.428845 5.288239 2.825410 5.185580 6.595698 2.204126 7.144607 5.832460 6.613026 5.261868 2.818182 4.306407 1.107798 7.249481 8.365886 7.795860 3.039368 2.614891 5.494784 5.303424 4.342407 6.037798 3.104200 8.184208 6.726296 6.204395 6.805237 7.293651 6.940347 4.426178 6.135431 2.681350 2.976278 1.788632 1.786560 0.000000 0.4967253 0.3810763 0.3130778 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= 233 233 233 233 233 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 12136 LenP2D= 40104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.38D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 233 233 233 233 233 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -827.151581191889 -827.144757694632 0.006823497257 -827.443946954783 -0.299189260151 -827.433147497593 0.010799457189 -827.563986865916 -0.130839368323 -827.579598274168 -0.015611408252 -827.581179188802 -0.001580914634 -827.581355049728 -0.000175860926 -827.581364773704 -0.000009723975 -827.581300999170 0.000063774533 -827.581301563453 -0.000000564282 -827.581301974132 -0.000000410680 -827.581302770082 -0.000000795950 -827.581302832165 -0.000000062083 -827.581302835383 -0.000000003218 -827.581302835916 -0.000000000533 -827.581302835976 -0.000000000060 -827.581302835955 0.000000000021 -827.581302836 18 8.241505008132e+02 -5.174705876020e+03 1.899245439260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 402653184 MDV= 11402070 LenX= 11402070 LenY= 11345933 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.12108079e-01 1.13301056e+00 -1.70146773e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 7 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 -0.061992943 -0.029269151 0.038279116 -0.011907694 -0.029241078 0.060913599 0.000077098 -0.003700679 -0.014101264 0.000687737 -0.003104905 -0.010005728 -0.008948678 0.000055178 -0.002019430 0.001080704 -0.011500866 0.003478108 -0.018650340 0.006568189 -0.003036253 0.010636337 -0.000946856 0.007057898 0.003134483 -0.003419809 -0.007285333 0.003504799 -0.004193815 -0.011497429 0.051605177 0.023577998 -0.035866139 0.006577301 -0.005844769 0.005650032 -0.000289748 -0.005248569 0.011278325 -0.007110357 0.009806587 -0.004541888 0.011133605 0.004168909 0.014059387 0.008222555 0.010939329 0.002173402 0.006117434 0.000596107 -0.003415664 0.006116379 0.041571589 -0.047395181 0.002076006 -0.003122676 0.004362995 0.000024019 0.001402218 0.003252017 0.002197064 -0.001184088 -0.001373802 -0.007063220 -0.004896024 0.006583677 0.000788677 0.000290884 0.002389552 0.002457259 0.000532915 0.002352107 -0.001449642 -0.003664171 -0.000348080 -0.003124528 -0.000966791 -0.000930225 -0.002478224 0.002467492 0.000116772 -0.000647940 0.001717389 0.000731180 0.002805699 0.004411605 -0.007027408 0.001220365 0.002591860 -0.001689452 -0.002673219 0.007295456 -0.002312313 0.002039016 0.000698036 0.000193019 0.010732329 0.002541308 -0.005828687 0.002971104 -0.002149586 -0.000546064 -0.002469608 -0.002164716 -0.005504807 -0.011543248 0.005978153 0.002009789 -0.000519290 -0.003371845 -0.001291565 0.002284079 -0.006603902 0.003969520 -0.002527456 -0.002155643 0.000844047 0.003659302 0.002517049 0.004558257 -0.000355743 -0.006566401 -0.000964145 0.001603351 0.003588090 -0.007271942 0.061992943 0.013443515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -827.601328521483 -827.601667076259 -0.000338554776 -827.601665410808 0.000001665450 -827.601668609992 -0.000003199184 -827.601671170825 -0.000002560832 -827.601689664803 -0.000018493979 -827.601691346500 -0.000001681696 -827.601690884655 0.000000461845 -827.601691429081 -0.000000544427 -827.601691438849 -0.000000009768 -827.601691440534 -0.000000001685 -827.601691440981 -0.000000000447 -827.601691440969 0.000000000012 -827.601691440983 -0.000000000014 -827.601691441 14 8.233706709443e+02 -5.121919775500e+03 1.873375065741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 402653184 MDV= 11402070 LenX= 11402070 LenY= 11345933 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= 27966 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 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 -18.752756 -18.719560 -14.027854 -9.990025 -9.982737 -9.943981 -9.930214 -9.910924 -9.910160 -9.909429 -9.908541 -9.904873 -9.904287 -9.903838 -9.900882 -9.900341 -9.898362 -9.890884 -9.886784 -0.948296 -0.934687 -0.847789 -0.780299 -0.740177 -0.725749 -0.705732 -0.677116 -0.660754 -0.637155 -0.633513 -0.601321 -0.583527 -0.550935 -0.535702 -0.515299 -0.482051 -0.473958 -0.461420 -0.454764 -0.434439 -0.427604 -0.417832 -0.410264 -0.405080 -0.396556 -0.384331 -0.379283 -0.374210 -0.369580 -0.365436 -0.358482 -0.351523 -0.345567 -0.338811 -0.333675 -0.325307 -0.321500 -0.320377 -0.311296 -0.309662 -0.305395 -0.297675 -0.291698 -0.289413 -0.282072 -0.281352 -0.272785 -0.209685 -0.192559 -0.192093 -0.188149 -0.061881 -0.030064 -0.004191 0.064099 0.073719 0.075146 0.084334 0.086447 0.092830 0.102259 0.103804 0.109359 0.117239 0.121384 0.124310 0.129690 0.135003 0.137557 0.139253 0.144130 0.148921 0.155915 0.160232 0.166067 0.169462 0.172918 0.180921 0.183739 0.185387 0.187298 0.197596 0.198857 0.210629 0.212028 0.218219 0.223321 0.225263 0.230118 0.233582 0.244659 0.251467 0.255108 0.265285 0.273583 0.277961 0.284899 0.291666 0.296888 0.303594 0.309471 0.314940 0.319394 0.330850 0.342846 0.344121 0.350245 0.356809 0.361938 0.362666 0.374393 0.379814 0.391162 0.395536 0.408785 0.415939 0.422157 0.424988 0.437792 0.441291 0.445662 0.461553 0.468934 0.478127 0.482990 0.486517 0.499463 0.507617 0.512456 0.524418 0.526510 0.545831 0.549259 0.554361 0.570611 0.581326 0.595229 0.602239 0.623718 0.644107 0.649119 0.659627 0.680463 0.700818 0.739179 0.760455 0.796132 0.800904 0.812216 0.820990 0.833354 0.846781 0.851587 0.869888 0.898803 0.901145 0.915445 0.919832 0.953656 0.964927 0.973343 0.981703 0.995391 1.016167 1.028545 1.044953 1.051524 1.060653 1.064746 1.078661 1.088090 1.096121 1.103201 1.125239 1.129080 1.147785 1.160275 1.175908 1.190249 1.205539 1.224396 1.230809 1.256234 1.265293 1.283063 1.294785 1.324869 1.356187 1.361408 1.404009 1.446477 1.453460 1.482925 1.528452 1.582376 1.724265 1.790346 22.394610 22.462583 22.495544 22.531168 22.554590 22.574597 22.613784 22.635724 22.650180 22.651046 22.669427 22.682494 22.693029 22.700881 22.708371 22.810111 31.542312 41.561351 41.611776 29.116651 29.117226 22.045928 15.957158 15.955946 15.958225 15.958621 15.957467 15.956094 15.959542 15.957015 15.954131 15.954804 15.955528 15.957961 15.956474 15.954296 15.957428 15.956732 2.655510 2.379448 2.064634 1.449805 1.367901 1.423246 1.411211 1.478919 1.540388 1.470256 1.442734 1.523714 1.532054 1.494565 1.445857 1.322332 1.404022 1.228521 1.265983 1.299259 1.015737 1.241941 1.176966 0.994407 1.192156 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1.926680 2.038643 2.570148 1.848028 1.906806 1.998943 1.930434 2.038713 2.153852 2.348309 2.149581 2.264451 2.423095 2.486655 2.609262 2.581443 2.700054 2.720931 2.755861 2.646347 2.961698 2.792396 2.660908 2.936308 2.858799 2.902183 3.016932 2.831571 3.040635 2.893696 2.919511 3.031863 2.903562 3.004547 2.772707 2.839798 2.820290 2.746452 2.736784 2.771422 2.723561 2.757310 2.736596 2.875557 2.690582 2.797101 2.806079 2.866696 2.818572 2.871882 2.893528 2.940367 2.867638 2.868504 2.829696 2.918498 3.062109 3.078851 2.973901 3.858555 5.151105 5.284860 57.418113 57.410505 57.402665 57.413192 57.414124 57.406479 57.404856 57.392501 57.398461 57.384634 57.383144 57.382899 57.393510 57.385608 57.387095 57.403240 80.072578 105.842540 105.841577 8.233706709443D+02 PT3951S Sat Oct 7 08:29:18 2017 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 O O N 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|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 1.13254 0.85913 0.97943 0.85023 1.16275 1.15326 1.05305 0.29403 0.36704 0.33143 1.13249 0.85920 0.96645 0.87488 1.23354 1.12292 1.02661 0.42184 0.40300 0.25097 1.15921 0.83102 0.81967 0.71376 1.00818 1.08205 0.98150 0.17118 0.22899 0.11401 1.17430 0.81398 0.72108 0.63933 0.89540 0.85973 0.88318 0.11125 0.09937 0.14040 1.17441 0.81382 0.74587 0.45930 0.87701 0.85193 0.83898 -0.09771 0.01652 0.01631 1.17441 0.81383 0.74716 0.45396 0.89137 0.84662 0.82994 -0.11068 0.02589 0.05347 1.17432 0.81416 0.72310 0.65922 0.90009 0.86945 0.87512 0.17123 0.11134 0.10610 1.17421 0.81412 0.72271 0.67470 0.86575 0.91890 0.92145 0.12920 0.22260 0.20857 1.17427 0.81411 0.71975 0.70744 0.86837 0.91736 0.88927 0.08735 0.22639 0.17076 1.17425 0.81416 0.71907 0.69439 0.92751 0.85837 0.89212 0.21287 0.09874 0.18500 1.17474 0.81374 0.79669 0.38176 0.88176 0.80426 0.73232 0.06940 0.12293 0.13494 1.17437 0.81413 0.72577 0.55623 0.85646 0.83586 0.90448 0.01251 0.02518 0.13750 1.17428 0.81420 0.72228 0.63957 0.87641 0.90486 0.88161 0.08486 0.14228 0.13069 1.17431 0.81417 0.72423 0.63172 0.90049 0.86296 0.88945 0.15712 0.09769 0.11570 1.17434 0.81420 0.73439 0.63495 0.81212 0.89416 0.91873 0.08842 0.16086 0.15632 1.17432 0.81420 0.73157 0.65345 0.93238 0.91183 0.78962 0.17856 0.16910 0.07170 1.17427 0.81408 0.72407 0.67278 0.88245 0.87643 0.91877 0.16401 0.12326 0.15830 1.17456 0.81396 0.78843 0.26999 0.84920 0.78397 0.83822 0.09359 0.09294 0.05835 1.17426 0.81428 0.72415 0.70551 0.87339 0.91436 0.91533 0.15530 0.23047 0.22831 0.50803 0.25240 0.51123 0.25334 0.51656 0.29505 0.51157 0.28324 0.51439 0.28905 0.50529 0.24368 0.50058 0.22146 0.51492 0.28513 0.51108 0.27743 0.51381 0.22967 0.51274 0.29317 0.50997 0.22681 0.51260 0.27428 0.51691 0.27566 0.51681 0.28963 0.51037 0.24507 0.51783 0.27717 0.51418 0.26471 0.51662 0.29366 0.50806 0.26755 0.51094 0.26411 0.51103 0.26914 0.51082 0.28351 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 O O N 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 -0.182893 -0.291913 -0.109563 -0.338011 0.303569 0.274045 -0.404138 -0.652214 -0.575066 -0.576483 0.087470 -0.042483 -0.371045 -0.367829 -0.388485 -0.426722 -0.508412 0.236786 -0.735344 0.239562 0.235424 0.188383 0.205189 0.196552 0.251032 0.277967 0.199946 0.211490 0.256517 0.194089 0.263223 0.213127 0.207434 0.193564 0.244562 0.205001 0.221111 0.189714 0.224392 0.224954 0.219834 0.205666 0.00000 9.28237153e-01 1.25621619e+00 -1.81727554e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3593 3.1930 -4.6191 6.0908 -119.0216 -110.5458 -120.4623 -10.8957 0.9145 0.1545 -2.3450 6.1308 -3.7858 -10.8957 0.9145 0.1545 29.4758 13.2376 -15.4837 17.3419 33.8600 -13.2556 -11.4378 6.2958 -3.6246 -17.4258 -2833.3535 -1824.8639 -1148.1283 -18.6842 109.7145 12.5998 38.8963 16.4481 13.5058 -840.6660 -643.0513 -499.0559 51.8236 36.4378 11.0721 0 -827.6016914 4.829E-9 5.788E-5 -1.7434855,4.5581003,-2.8146147,-8.1006727,0.6799087,0.1148886 C01 [X(C16H23N1O2)] 0.9282372 1.2562162 -1.8172755 @ -0.000070717 -0.000025311 0.000014038 -0.000045540 0.000154320 -0.000262763 0.000029405 -0.000048350 0.000164069 0.000041524 0.000158072 0.000037235 -0.000094862 -0.000072718 -0.000017457 -0.000108860 0.000042587 0.000057440 0.000051111 -0.000067069 -0.000039862 0.000105144 0.000076956 0.000016739 0.000022417 -0.000011154 -0.000035763 0.000046708 0.000031148 -0.000061414 0.000168568 -0.000023604 0.000008317 -0.000028747 0.000049372 0.000054998 0.000021387 -0.000044542 -0.000009549 0.000025164 -0.000078490 0.000072766 0.000034380 -0.000109685 -0.000011843 -0.000089973 -0.000000739 -0.000052566 -0.000029616 -0.000027524 -0.000018983 -0.000017927 -0.000141947 0.000145511 0.000011461 -0.000018790 -0.000007034 0.000032287 -0.000048492 0.000003101 0.000049067 -0.000022040 0.000050168 -0.000007628 0.000077970 -0.000084062 -0.000032256 0.000001179 -0.000013114 -0.000001152 0.000027914 0.000031625 -0.000022546 -0.000016773 -0.000030921 -0.000037393 0.000002758 0.000010468 -0.000014959 0.000008091 0.000004455 0.000029814 0.000017028 0.000055411 0.000002518 -0.000013789 -0.000015206 0.000063482 0.000058507 -0.000014996 0.000017678 -0.000083834 -0.000012084 0.000016390 0.000001123 -0.000011419 -0.000062364 0.000010166 0.000040372 -0.000004733 0.000085551 -0.000025229 -0.000040721 -0.000021789 -0.000030014 -0.000062961 0.000000135 -0.000017680 -0.000022409 0.000033979 -0.000004088 0.000058557 -0.000016643 -0.000010111 -0.000009459 0.000021222 0.000038902 -0.000019704 0.000021522 -0.000000294 -0.000003013 0.000006822 -0.000011578 0.000000476 0.000006860 -0.000007587 238.17669999999987 AuxInfo=1/0/N:19,14,13,10,7,16,15,9,17,8,12,6,5,4,11,18,3,1,2/CRV:12.3,13.3,15.3,16.3,18.1,19.1/rA:42O1O1NCC3C3CCCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s6;s5;s1s4s8;s9;s7;s10;s3s13;s3s14;s12;s2s3s17;s12;s4;s7;s7;s9;s9;s8;s8;s10;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000179733 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,14,13,10,7,16,15,9,17,8,12,6,5,4,11,18,3,1,2/CRV:12.3,13.3,15.3,16.3,18.1,19.1/rA:42O1O1NCC3C3CCCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s6;s5;s1s4s8;s9;s7;s10;s3s13;s3s14;s12;s2s3s17;s12;s4;s7;s7;s9;s9;s8;s8;s10;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19997.inp" -scrdir="/scratch/" chk=000179733-Freq.chk nprocshared=4 mem=3GB #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 000179733 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 16 16 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000504 0.000124 0.076064 0.026664 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.346847e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1597.5723271997 236 548 236 71 71 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 42 42 42 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 0 238.17669999999987 AuxInfo=1/0/N:19,14,13,10,7,16,15,9,17,8,12,6,5,4,11,18,3,1,2/CRV:12.3,13.3,15.3,16.3,18.1,19.1/rA:42O1O1NCC3C3CCCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s6;s5;s1s4s8;s9;s7;s10;s3s13;s3s14;s12;s2s3s17;s12;s4;s7;s7;s9;s9;s8;s8;s10;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.035131 0.000000 5.397629 2.314497 0.000000 2.486015 4.295865 3.623166 0.000000 3.623337 3.880121 3.019107 1.528137 0.000000 3.621617 3.483687 3.422386 2.402200 1.371420 0.000000 3.063949 4.203400 3.334271 1.568645 2.679113 3.604602 0.000000 2.488636 3.606487 4.213838 2.504578 2.397915 1.521790 3.612683 0.000000 5.009725 3.801941 3.922617 3.880429 2.595735 1.512051 5.006641 2.625287 0.000000 5.020448 4.699997 3.148808 2.653744 1.516790 2.582681 3.431318 3.871595 3.218241 0.000000 1.253850 4.209069 4.377075 1.547211 2.408909 2.401818 2.541293 1.531661 3.844770 3.862411 0.000000 5.757851 3.000331 3.680458 4.783947 3.605853 2.584874 5.568920 3.356058 1.563728 4.182398 4.658043 0.000000 3.678131 3.067229 2.595132 2.661120 3.290693 3.857967 1.551255 3.796756 5.053762 4.086464 3.151368 5.164805 0.000000 5.804354 4.660899 2.544676 3.363605 2.613301 3.709823 3.430825 4.889139 4.303661 1.555566 4.725765 4.840696 3.799141 0.000000 5.066117 2.715895 1.489381 3.575518 3.606139 4.185131 2.670469 4.572640 5.036916 3.948156 4.307643 4.872965 1.552327 3.208047 0.000000 6.252974 3.704870 1.478694 4.066740 3.217993 3.908895 3.918283 5.041380 4.234244 2.614052 5.152689 4.243390 3.644024 1.547267 2.531471 0.000000 6.209269 2.419069 2.552483 4.830007 3.666904 3.157377 5.237787 4.106259 2.585726 3.911234 5.073839 1.557485 4.614551 4.054026 3.893719 3.064289 0.000000 5.349405 1.278896 1.389434 4.014779 3.249584 3.057527 4.050182 3.713519 3.231477 3.730076 4.316167 2.567965 3.180916 3.601465 2.453186 2.556888 1.535262 0.000000 7.139487 4.315214 5.010729 6.232028 4.962048 3.917152 7.091454 4.669507 2.547077 5.327466 6.068156 1.544965 6.694366 6.007586 6.294962 5.368849 2.544896 3.898256 0.000000 2.790573 5.403945 4.555449 1.113161 2.182180 3.149165 2.152892 3.268303 4.559116 2.921431 2.171245 5.661908 3.555121 3.730783 4.477898 4.750440 5.770908 5.055694 7.032127 0.000000 2.716169 4.957566 4.374508 2.140477 3.544494 4.353393 1.108170 4.029853 5.826688 4.394834 2.678268 6.431955 2.165941 4.477126 3.534362 5.015674 6.221591 5.000096 7.960411 2.397183 0.000000 4.052979 4.855263 3.466551 2.204333 3.039077 4.212430 1.107365 4.512372 5.517569 3.287663 3.498935 6.121588 2.199420 2.950903 2.813234 3.666866 5.608996 4.476791 7.598778 2.439970 1.769590 0.000000 5.184351 4.600167 4.992702 4.474054 3.358284 2.147341 5.748758 2.798154 1.109728 4.076797 4.149539 2.171833 5.882470 5.309153 6.030820 5.337138 3.519369 4.219005 2.678151 5.035854 6.448086 6.338274 0.000000 5.762953 4.481973 4.087173 4.254594 2.783711 2.174414 5.374688 3.541949 1.108238 2.848263 4.550352 2.178938 5.547187 3.943474 5.341217 4.000445 2.799054 3.640729 2.791164 4.786390 6.276028 5.682112 1.775838 0.000000 2.809734 4.533455 5.268950 3.329986 3.212161 2.214669 4.571572 1.108273 2.934526 4.601025 2.189407 3.790115 4.865643 5.790041 5.680622 6.022608 4.837364 4.675311 4.851656 3.854578 4.858921 5.460151 2.665169 3.855910 0.000000 2.872654 2.907635 4.098518 3.187685 3.118902 2.202804 3.914086 1.110073 3.001471 4.551570 2.167319 3.191197 3.657734 5.334315 4.373718 5.179513 3.874536 3.359385 4.518049 4.106330 4.315186 4.891862 3.227525 4.032384 1.775876 0.000000 5.751439 4.928669 3.533579 3.560305 2.161972 2.718589 4.452120 4.194929 2.791949 1.107119 4.537198 3.760640 4.936562 2.175472 4.626192 2.868377 3.587660 3.853000 4.656434 3.856830 5.428328 4.370992 3.621100 2.091861 4.790919 4.847739 0.000000 5.192183 5.719529 4.154695 2.866155 2.143120 3.278759 3.719839 4.410707 3.998045 1.111193 4.159017 5.151523 4.704351 2.160324 4.754952 3.532888 5.003651 4.810904 6.233215 2.689856 4.520643 3.421891 4.683523 3.569460 5.006721 5.242957 1.772444 0.000000 5.336057 2.575597 3.923817 4.815315 3.923234 2.782137 5.511597 3.022554 2.190349 4.805487 4.382964 1.107511 4.956960 5.440810 4.863600 4.804955 2.157140 2.654841 2.171248 5.770524 6.253596 6.225065 2.547157 3.090657 3.427279 2.534318 4.580961 5.758084 0.000000 4.126411 3.787387 3.473487 3.526454 4.353641 4.927862 2.159808 4.699937 6.138656 5.102518 3.899645 6.178233 1.109321 4.673052 2.129810 4.493318 5.578947 4.082823 7.696570 4.274729 2.310121 2.647133 6.938605 6.654999 5.720214 4.469578 5.995519 5.635602 5.882411 0.000000 3.237459 2.441054 2.840419 2.792906 3.320035 3.482573 2.201950 3.122822 4.620587 4.407678 2.736397 4.611629 1.103577 4.405526 2.166012 4.115286 4.290214 2.909198 6.132790 3.814566 2.653976 3.104972 5.341350 5.303655 4.158713 2.746719 5.121540 5.111106 4.206413 1.763937 0.000000 6.805434 5.641016 3.462256 4.329217 3.532708 4.598550 4.421809 5.873022 5.000667 2.177783 5.732077 5.563704 4.853566 1.108894 4.159270 2.157221 4.737643 4.502848 6.555615 4.518073 5.416022 3.787302 5.970152 4.427024 6.706976 6.370966 2.475346 2.443840 6.288388 5.662589 5.504687 0.000000 5.504417 4.914217 2.827106 3.114363 2.898976 4.152084 2.785196 5.076433 5.030571 2.195162 4.583785 5.587821 3.321868 1.104583 2.938609 2.179969 4.813015 4.047770 6.876010 3.379270 3.741549 2.050113 6.001439 4.824220 6.024565 5.509915 3.092453 2.489950 6.032120 4.033501 4.135160 1.770065 0.000000 5.712701 3.783562 2.101529 3.990813 4.079546 4.908921 2.905749 5.424127 5.775943 4.084674 4.988222 5.727981 2.191423 3.003416 1.106502 2.513116 4.646988 3.345793 7.104666 4.700610 3.733019 2.619333 6.805698 5.915076 6.525275 5.359223 4.833860 4.747143 5.845331 2.494112 3.086086 3.777504 2.505723 0.000000 5.648609 2.557689 2.104639 4.507550 4.546623 4.910300 3.561582 5.143769 5.630993 4.968341 4.997565 5.182895 2.152516 4.215961 1.106883 3.278045 4.129142 2.655550 6.531379 5.462926 4.267519 3.803453 6.596220 6.024676 6.231559 4.716508 5.549190 5.828224 5.028965 2.352472 2.461223 5.111138 4.001669 1.791323 0.000000 6.864431 3.938631 2.115388 4.724394 3.587569 4.013478 4.836050 5.301719 3.931601 2.871586 5.687500 3.811422 4.551011 2.176818 3.445861 1.101048 2.588496 2.673276 4.690188 5.404070 5.943703 4.664573 5.015691 3.524573 6.184042 5.435140 2.684768 3.837003 4.558614 5.456861 4.845494 2.475041 3.085255 3.558597 4.042907 0.000000 7.054200 4.324605 2.108554 4.885881 4.228462 4.988103 4.441293 6.042907 5.327852 3.547974 6.032742 5.217597 4.049067 2.172714 2.718077 1.109580 3.893068 3.292101 6.276812 5.516598 5.481636 4.013432 6.434086 5.072523 7.058918 6.112853 3.843425 4.323573 5.737922 4.691020 4.675296 2.446349 2.489036 2.326101 3.291888 1.771302 0.000000 6.732893 3.360940 2.725427 5.021309 3.689487 3.432028 5.480466 4.663413 2.759957 3.499415 5.527134 2.180838 5.059301 3.565109 4.204384 2.653356 1.103875 2.232468 2.851302 5.833495 6.534301 5.657874 3.743706 2.517088 5.372745 4.653922 2.976311 4.555301 3.067216 6.056637 4.937562 4.036564 4.489221 4.739605 4.599213 1.861609 3.477639 0.000000 7.073370 2.684107 3.206951 5.844763 4.753794 4.193857 6.120833 4.986316 3.517950 4.976942 6.001401 2.171329 5.296885 4.960606 4.438715 3.764969 1.107410 2.122453 2.650318 6.823176 7.080820 6.498545 4.313768 3.740087 5.673161 4.575236 4.620134 6.075046 2.540988 6.155420 4.921238 5.576937 5.698610 5.195143 4.417299 3.216332 4.386928 1.779172 0.000000 7.797848 4.366708 5.319460 6.978894 5.777921 4.761041 7.676433 5.386344 3.520513 6.154386 6.774924 2.199822 7.074795 6.644451 6.557829 5.784732 2.791075 4.104756 1.105580 7.859114 8.545223 8.200516 3.702821 3.810759 5.623578 5.034256 5.531080 7.126145 2.511913 8.003329 6.471957 7.200221 7.488912 7.397150 6.614978 5.089044 6.577434 3.240269 2.435485 0.000000 7.175785 5.000581 5.860787 6.550735 5.353972 4.160570 7.563615 4.702274 2.780684 5.859707 6.188113 2.198888 7.275317 6.741301 7.070053 6.264426 3.516818 4.732256 1.105792 7.281324 8.346188 8.150418 2.445219 3.144078 4.626922 4.605164 5.192239 6.661742 2.533987 8.278467 6.625319 7.310029 7.577214 7.921097 7.337141 5.641856 7.229594 3.853278 3.689134 1.786744 0.000000 7.741465 4.977560 5.212638 6.539977 5.131824 4.275469 7.428846 5.288239 2.825411 5.185580 6.595698 2.204127 7.144607 5.832461 6.613026 5.261868 2.818182 4.306408 1.107798 7.249482 8.365887 7.795860 3.039369 2.614892 5.494785 5.303424 4.342407 6.037798 3.104200 8.184208 6.726296 6.204396 6.805236 7.293652 6.940347 4.426178 6.135431 2.681350 2.976278 1.788632 1.786560 0.000000 C16H23NO2 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 0 238.17669999999987 AuxInfo=1/0/N:19,14,13,10,7,16,15,9,17,8,12,6,5,4,11,18,3,1,2/CRV:12.3,13.3,15.3,16.3,18.1,19.1/rA:42O1O1NCC3C3CCCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s6;s5;s1s4s8;s9;s7;s10;s3s13;s3s14;s12;s2s3s17;s12;s4;s7;s7;s9;s9;s8;s8;s10;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4967252 0.3810763 0.3130778 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= 12880 NPrTT= 64729 LenC2= 12136 LenP2D= 40104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.38D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 232 232 232 232 232 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -827.174676212246 -827.094711902813 0.079964309433 -827.424572589046 -0.329860686234 -827.464607090404 -0.040034501358 -827.593444935873 -0.128837845469 -827.599265555104 -0.005820619231 -827.601687515609 -0.002421960505 -827.601892489150 -0.000204973542 -827.601913935471 -0.000021446321 -827.601916429407 -0.000002493935 -827.601641770995 0.000274658412 -827.601642780304 -0.000001009309 -827.601642421633 0.000000358671 -827.601642891431 -0.000000469798 -827.601642911443 -0.000000020012 -827.601642913315 -0.000000001872 -827.601642913754 -0.000000000438 -827.601642913709 0.000000000045 -827.601642913780 -0.000000000071 -827.601642914 19 8.233708918949e+02 -5.121919849869e+03 1.873374987861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 402653184 MDV= 11401674 LenX= 11401674 LenY= 11345537 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730675. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 2.24D+02 5.13D+00. AX will form 68 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 7.29D+01 1.66D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.19D-01 1.79D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 5.10D-05 4.02D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 79 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 3.32D-09 4.02D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 4 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 2.38D-13 6.64D-08. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 3.36D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 592 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.767 11.480 170.045 -0.201 -12.916 152.203 320.238 29.318 298.060 -8.968 -54.317 287.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT27484.500S Sat Oct 7 15:43:06 2017 -18.75275 -18.71956 -14.02786 -9.99002 -9.98274 -9.94399 -9.93020 -9.91092 -9.91016 -9.90943 -9.90854 -9.90488 -9.90429 -9.90384 -9.90087 -9.90034 -9.89836 -9.89087 -9.88678 -0.94829 -0.93469 -0.84779 -0.78030 -0.74018 -0.72575 -0.70573 -0.67711 -0.66075 -0.63715 -0.63351 -0.60132 -0.58353 -0.55094 -0.53570 -0.51530 -0.48205 -0.47396 -0.46142 -0.45476 -0.43444 -0.42760 -0.41783 -0.41026 -0.40507 -0.39655 -0.38433 -0.37928 -0.37421 -0.36958 -0.36543 -0.35848 -0.35152 -0.34557 -0.33881 -0.33368 -0.32531 -0.32150 -0.32038 -0.31130 -0.30966 -0.30540 -0.29768 -0.29170 -0.28941 -0.28207 -0.28135 -0.27279 -0.20970 -0.19256 -0.19209 -0.18815 -0.06187 -0.03006 -0.00419 0.06412 0.07372 0.07515 0.08435 0.08645 0.09283 0.10226 0.10383 0.10936 0.11724 0.12139 0.12431 0.12969 0.13501 0.13755 0.13926 0.14414 0.14893 0.15591 0.16024 0.16608 0.16946 0.17292 0.18093 0.18376 0.18539 0.18731 0.19759 0.19886 0.21063 0.21203 0.21823 0.22331 0.22527 0.23012 0.23359 0.24466 0.25146 0.25510 0.26529 0.27358 0.27796 0.28490 0.29168 0.29688 0.30359 0.30946 0.31497 0.31941 0.33086 0.34285 0.34413 0.35024 0.35680 0.36196 0.36267 0.37440 0.37982 0.39117 0.39554 0.40879 0.41594 0.42216 0.42501 0.43779 0.44129 0.44567 0.46156 0.46898 0.47814 0.48303 0.48651 0.49948 0.50762 0.51248 0.52444 0.52647 0.54583 0.54924 0.55435 0.57061 0.58133 0.59518 0.60220 0.62374 0.64411 0.64912 0.65965 0.68045 0.70082 0.73918 0.76047 0.79616 0.80087 0.81222 0.82101 0.83340 0.84678 0.85159 0.86991 0.89880 0.90114 0.91546 0.91984 0.95367 0.96494 0.97335 0.98170 0.99540 1.01619 1.02854 1.04495 1.05154 1.06063 1.06475 1.07866 1.08807 1.09610 1.10321 1.12523 1.12909 1.14779 1.16029 1.17591 1.19026 1.20554 1.22439 1.23081 1.25625 1.26529 1.28306 1.29477 1.32487 1.35618 1.36141 1.40401 1.44648 1.45346 1.48290 1.52846 1.58238 1.72427 1.79035 22.39461 22.46259 22.49554 22.53117 22.55459 22.57460 22.61379 22.63572 22.65018 22.65105 22.66943 22.68250 22.69303 22.70088 22.70837 22.81011 31.54230 41.56135 41.61178 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 O O N 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 -0.182905 -0.291931 -0.109730 -0.338249 0.303275 0.274056 -0.403704 -0.652220 -0.574850 -0.575890 0.087597 -0.042547 -0.371156 -0.368048 -0.388261 -0.426693 -0.508298 0.236888 -0.735392 0.239549 0.235397 0.188266 0.205166 0.196496 0.251000 0.277956 0.199829 0.211402 0.256496 0.194074 0.263195 0.213123 0.207431 0.193518 0.244523 0.205002 0.221121 0.189654 0.224399 0.224950 0.219837 0.205673 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 O O N C C C C C C C C C C C C C C C C -0.182905 -0.291931 -0.109730 -0.098699 0.303275 0.274056 0.019959 -0.123264 -0.173188 -0.164660 0.087597 0.213949 0.086113 0.052506 0.049780 -0.000570 -0.094245 0.236888 -0.084932 0.00000 8.10309737e-01 -1.54650620e+00 1.64163504e+00 1.93766661e+02 1.14803859e+01 1.70045434e+02 -2.00635025e-01 -1.29157440e+01 1.52203226e+02 -10.7542 -8.5048 -0.0004 -0.0002 0.0007 11.2107 52.3929 64.1298 89.9771 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.2821 64.0937 89.9638 116.1605 138.3499 168.2308 186.3965 208.8254 216.0973 227.0135 233.5103 253.7287 279.6862 309.1406 320.0714 345.7288 361.4190 372.9409 381.7371 409.8143 430.0946 442.3986 467.1160 479.9354 484.2363 537.3451 568.0545 584.0815 617.4417 644.2284 646.2479 723.5210 752.3022 766.9218 798.3103 829.2759 834.9195 844.8504 852.6841 864.7480 909.5681 916.0479 927.1910 938.1346 952.5903 954.9577 979.2309 1010.5192 1034.0522 1042.9315 1059.3728 1078.8335 1094.6047 1101.5927 1107.8120 1127.1352 1136.4788 1147.9740 1172.8385 1180.6761 1189.0175 1199.8259 1206.2339 1221.5079 1237.7199 1241.2115 1259.7811 1274.2087 1278.8259 1280.9266 1289.5081 1309.9622 1319.0350 1325.2769 1334.1178 1339.1481 1340.7000 1349.2703 1357.3416 1362.1786 1370.3868 1388.7755 1413.9250 1419.5087 1441.8695 1448.2157 1453.6468 1454.6901 1466.6554 1472.9974 1476.2071 1477.2539 1479.7004 1484.1332 1557.0171 1653.5540 1671.8336 2938.4714 2950.6709 2958.3367 2966.4785 2967.4088 2967.8201 2975.3975 2986.1338 2991.4226 2995.2228 2996.2000 2999.4799 3015.1963 3015.7359 3020.4270 3030.0671 3047.8803 3051.9471 3056.4743 3063.6991 3071.1487 3072.7344 3091.5136 3.4534 5.6855 3.5118 4.9856 3.1825 4.6529 3.9078 2.7929 1.2631 2.4256 3.5962 2.0206 2.9379 2.9008 2.4155 2.3552 3.0149 2.7925 2.4155 2.8569 2.3766 2.6874 2.1984 2.8418 2.5103 3.7721 2.8816 4.2375 3.2603 3.6706 4.0677 3.4700 3.2845 2.4962 2.5964 1.9736 2.0049 2.0694 1.6717 2.4109 2.0170 1.8713 2.2116 2.2272 2.7468 1.8744 2.2824 2.4587 1.8768 1.7797 1.9754 2.5379 2.3497 2.0660 1.8799 1.4106 2.0937 1.7131 2.2169 1.6152 1.9999 1.6379 1.2561 1.3643 1.5429 1.6243 1.2756 1.2981 1.2922 1.3314 1.7990 1.3962 1.6990 1.4246 1.4767 1.4032 1.5089 1.3963 1.3008 1.6910 1.3689 1.2103 2.0319 1.0858 1.1145 1.0884 1.1814 1.1969 1.0959 1.0837 1.0491 1.0890 1.0634 1.0957 5.6778 8.8815 10.3517 1.0800 1.0636 1.0591 1.0606 1.0384 1.0685 1.0643 1.0617 1.0647 1.0714 1.0696 1.0691 1.0970 1.0968 1.0963 1.1011 1.1020 1.0963 1.0994 1.0986 1.0955 1.0995 1.0903 0.0056 0.0138 0.0167 0.0396 0.0359 0.0776 0.0800 0.0718 0.0348 0.0736 0.1155 0.0766 0.1354 0.1633 0.1458 0.1659 0.2320 0.2288 0.2074 0.2827 0.2590 0.3099 0.2826 0.3857 0.3468 0.6417 0.5479 0.8517 0.7323 0.8976 1.0009 1.0702 1.0952 0.8650 0.9749 0.7997 0.8234 0.8703 0.7161 1.0622 0.9832 0.9252 1.1202 1.1549 1.4686 1.0071 1.2895 1.4792 1.1824 1.1405 1.3062 1.7404 1.6587 1.4771 1.3593 1.0558 1.5933 1.3301 1.7967 1.3266 1.6659 1.3893 1.0768 1.1994 1.3926 1.4744 1.1928 1.2418 1.2451 1.2870 1.7625 1.4116 1.7416 1.4742 1.5486 1.4827 1.5980 1.4977 1.4120 1.8487 1.5146 1.3753 2.3934 1.2890 1.3651 1.3450 1.4709 1.4922 1.3889 1.3853 1.3470 1.4003 1.3718 1.4219 8.1100 14.3079 17.0470 5.4941 5.4561 5.4612 5.4991 5.3872 5.5450 5.5515 5.5779 5.6133 5.6634 5.6575 5.6671 5.8760 5.8769 5.8926 5.9562 6.0316 6.0163 6.0515 6.0755 6.0877 6.1165 6.1393 0.9919 0.1216 5.6228 8.2743 1.6216 0.1061 1.1663 1.1218 0.2214 2.2754 0.0817 0.7621 2.9831 1.1341 1.2181 3.8404 10.4733 2.8313 1.7783 1.5866 2.4597 1.8608 5.0957 4.9667 3.4873 2.3863 0.2139 11.4370 1.9334 4.5725 3.2708 0.7640 0.0316 2.6526 8.5171 0.9512 2.0251 4.4552 4.1059 6.7627 2.8450 2.1304 0.9888 2.3406 11.5543 0.5079 9.4598 5.5496 9.5550 4.8199 1.9880 0.8745 1.3797 0.8433 5.0501 12.0045 14.5237 18.6504 51.9170 1.3216 5.5130 15.7951 1.2762 11.3263 10.8347 8.6707 4.0300 3.1258 4.1269 22.8985 10.2401 2.4794 3.6761 2.4168 0.4625 21.7132 10.0889 0.4518 1.4998 2.5448 17.6050 12.3871 61.3940 22.0842 7.1194 7.0809 23.0139 10.0011 15.8349 13.8726 10.8249 23.8909 15.8284 19.7684 176.8663 97.4385 79.9906 15.5966 27.6925 38.9019 16.4319 54.4315 27.8996 20.0764 27.0008 63.3262 25.3349 94.0487 19.3201 6.5891 24.4897 17.4109 38.3864 10.3795 18.4631 3.9830 62.3226 33.5211 36.2666 41.4951 8 8 7 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 -0.11 0.03 0.17 0.10 -0.06 0.03 -0.02 -0.05 -0.01 0.02 -0.03 0.00 0.05 0.01 -0.06 0.00 0.06 -0.06 0.03 -0.01 -0.05 -0.07 0.06 -0.02 0.00 0.13 -0.09 0.12 0.02 -0.06 -0.06 0.02 0.06 0.01 -0.03 -0.01 0.05 0.04 -0.06 0.00 0.02 0.01 0.00 0.00 -0.07 -0.09 -0.08 -0.02 -0.04 -0.04 0.17 0.02 -0.05 0.05 0.01 -0.04 0.00 0.03 -0.11 0.03 0.03 -0.01 -0.03 0.04 -0.04 -0.08 -0.03 0.16 -0.24 0.02 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