Gaussian 09 GINC-KIMIK2022 CBGUSER 000257283 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.1788999999998 0 1 AuxInfo=1/0/N:18,20,22,15,16,19,12,11,13,21,8,10,14,7,9,17,6,5,3,4,2,1/CRV:5.3,6.3,10.3,13.3,16.3,18.1,19.1,20.1/rA:44OOO1O1O1CCCCCCCCC3CC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s6s7;s1s7;s8;s10s11;s7;s3s6;s6;s8;s1s4s13;s11;s14s16;s13;s2s5;s21;s7;s8;s9;s10;s11;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;s19;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7818.inp" -scrdir="/scratch/" chk=000257283.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 000257283 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 18 18 18 19 20 20 20 21 22 22 22 10 17 9 21 14 17 21 8 9 14 15 9 10 13 23 11 16 24 25 12 26 12 18 27 28 29 17 20 30 19 31 32 33 19 34 35 36 37 38 39 40 41 22 42 43 44 1.4634 1.3906 1.4594 1.3902 1.2016 1.1993 1.2055 1.5723 1.5562 1.5647 1.5323 1.5361 1.5522 1.545 1.1277 1.5453 1.5174 1.1253 1.1187 1.5261 1.1152 1.5446 1.5344 1.1183 1.1119 1.1087 1.5316 1.5187 1.1204 1.49 1.1009 1.0953 1.1011 1.3397 1.0809 1.0955 1.0978 1.0959 1.0781 1.0981 1.1 1.1006 1.4862 1.1016 1.1014 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 10 9 8 8 8 9 9 14 9 9 9 10 10 13 6 6 6 11 11 16 2 2 2 6 6 7 1 1 1 7 7 12 8 8 8 12 12 18 10 10 10 11 11 28 7 7 7 17 17 20 3 3 6 6 6 6 31 31 32 8 8 19 1 1 4 11 11 11 35 35 36 14 14 16 13 13 13 39 39 40 2 2 5 21 21 21 42 42 43 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 17 21 9 14 15 14 15 15 10 13 23 13 23 23 11 16 24 16 24 24 6 7 25 7 25 25 7 12 26 12 26 26 12 18 27 18 27 27 11 28 29 28 29 29 17 20 30 20 30 30 6 19 19 31 32 33 32 33 33 19 34 34 4 13 13 35 36 37 36 37 37 16 38 38 39 40 41 40 41 41 5 22 22 42 43 44 43 44 44 111.3265 118.2219 112.6381 102.6869 113.153 111.9296 111.4314 104.3853 111.4397 120.1296 104.9562 105.5429 108.4628 105.7622 115.2078 103.577 108.6931 115.7309 107.3492 105.758 105.1006 109.8282 108.1943 112.0056 111.3186 110.2045 106.5095 105.8967 104.806 113.6717 112.1888 112.9245 111.5101 111.4863 109.0507 108.4583 108.5541 107.6644 114.2186 108.356 109.688 109.3839 110.5612 104.1237 104.1352 118.0879 109.0018 108.8084 108.129 108.2734 125.8822 127.554 106.5398 110.7232 112.0906 111.4361 107.9107 105.8335 108.5853 112.729 120.3688 126.8529 118.5842 110.7361 130.6782 112.3171 111.1569 111.7673 106.97 107.8107 106.5106 110.5087 120.5853 128.9047 111.9097 110.9978 111.3345 107.349 107.9091 107.1159 121.6871 108.3353 129.9434 111.0328 112.7378 110.2083 108.22 106.9699 107.4367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 17 17 17 10 10 21 21 21 9 9 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 8 8 9 9 15 15 8 8 8 9 9 9 14 14 14 10 10 10 13 13 13 23 23 23 9 9 9 13 13 13 23 23 23 9 9 9 10 10 10 23 23 23 6 6 6 16 16 16 24 24 24 6 6 11 11 24 24 1 1 1 7 7 7 26 26 26 8 8 8 18 18 18 27 27 27 8 8 8 12 12 12 27 27 27 7 7 20 20 30 30 7 7 7 17 17 17 30 30 30 3 3 6 6 8 8 34 34 2 2 2 5 5 5 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 21 21 21 21 21 21 10 10 10 17 17 9 9 9 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 22 22 22 22 22 22 7 12 26 4 13 6 7 25 5 22 11 16 24 11 16 24 11 16 24 2 7 25 2 7 25 2 7 25 3 19 3 19 3 19 31 32 33 31 32 33 31 32 33 2 6 25 2 6 25 2 6 25 1 12 26 1 12 26 1 12 26 17 20 30 17 20 30 17 20 30 12 18 27 12 18 27 12 18 27 19 34 19 34 19 34 11 28 29 11 28 29 11 28 29 10 28 29 10 28 29 10 28 29 35 36 37 35 36 37 35 36 37 1 4 1 4 1 4 39 40 41 39 40 41 39 40 41 16 38 16 38 14 38 14 38 42 43 44 42 43 44 8.4334 129.7537 -110.6297 -179.9021 -0.2933 -115.3555 123.9905 3.6609 -13.036 168.8905 92.9178 -139.6865 -27.5601 -146.5079 -19.1122 93.0142 -34.5927 92.803 -155.0706 -150.2959 -31.0874 92.802 94.5903 -146.2013 -22.3119 -21.8808 97.3277 -138.7829 -163.9113 17.7669 -42.8503 138.8278 77.8066 -100.5152 -166.3869 -45.8289 76.101 65.4736 -173.9684 -52.0386 -55.5153 65.0426 -173.0275 67.1877 -49.1984 -173.7092 -56.9207 -173.3068 62.1823 -175.6145 67.9994 -56.5115 -144.9228 98.8545 -30.797 -12.9356 -129.1582 101.1902 100.0262 -16.1964 -145.8479 139.2787 18.5314 -105.5017 12.4029 -108.3445 127.6224 -102.4354 136.8173 12.7841 -74.7285 163.8809 45.1349 164.2822 42.8915 -75.8545 46.4816 -74.9091 166.3449 15.0694 -167.3135 142.1372 -40.2457 -99.1815 78.4356 172.5858 50.3988 -62.6667 -70.8329 166.9801 53.9146 58.4476 -63.7395 -176.805 48.1286 169.7512 -76.1535 171.2627 -67.1146 46.9806 -72.0275 49.5951 163.6904 53.5798 173.3924 -67.748 -69.5687 50.2439 169.1035 173.1504 -67.037 51.8226 -7.9199 171.6271 118.8561 -61.5969 -123.7533 55.7937 55.7662 175.676 -65.0923 -62.5406 57.3692 176.6009 -179.8394 -59.9295 59.3021 172.1918 -8.1703 -9.5233 170.1146 -3.6827 176.7179 178.8867 -0.7126 132.917 11.2919 -108.7396 -44.9447 -166.5698 73.3987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 14243 LenP2D= 46097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.12D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00124 0.00311 0.00322 0.00411 0.00528 0.00574 0.00594 0.00886 0.01095 0.01303 0.01362 0.01808 0.01943 0.02011 0.02628 0.03052 0.03207 0.03461 0.03483 0.03650 0.03847 0.04000 0.04103 0.04361 0.04511 0.04553 0.04620 0.04746 0.04821 0.04973 0.05337 0.05378 0.05419 0.05487 0.05547 0.05589 0.05767 0.05899 0.06007 0.06295 0.06406 0.06748 0.07333 0.07567 0.07721 0.08238 0.09034 0.09291 0.09661 0.11724 0.12959 0.13606 0.14287 0.14976 0.15314 0.15830 0.15942 0.15986 0.15995 0.16001 0.16008 0.16015 0.16033 0.16046 0.16080 0.16162 0.16509 0.16665 0.16761 0.18028 0.19315 0.20470 0.20992 0.21806 0.23146 0.23473 0.24912 0.25004 0.25048 0.25419 0.25884 0.26956 0.27281 0.27702 0.28464 0.28741 0.28881 0.29165 0.29721 0.30115 0.30375 0.31018 0.31073 0.31262 0.31604 0.31711 0.32039 0.32391 0.32399 0.32590 0.32757 0.33155 0.33345 0.33472 0.33494 0.33586 0.33754 0.33880 0.33933 0.33989 0.34036 0.34136 0.34212 0.34220 0.34961 0.35852 0.36199 0.37809 0.43678 0.45881 0.47750 0.53318 0.85465 1.03128 1.04746 RFO step: Lambda=-1.20321371D-07. 1 2 3 0.00140205 0.00000120 0.00000000 0.00000068 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 2.84692 2.66947 2.81116 2.66461 2.38193 2.34450 2.36049 2.97811 2.95193 2.95694 2.95201 2.93796 2.94505 2.95643 2.10138 2.94325 2.88107 2.10815 2.09419 2.91065 2.08747 2.93813 2.92733 2.08995 2.09063 2.09758 2.90938 2.94033 2.08546 2.80186 2.07991 2.08763 2.08127 2.57928 2.06852 2.09226 2.08838 2.08645 2.06421 2.08431 2.08766 2.07781 2.84988 2.07866 2.08205 2.08954 1.92918 2.03302 1.97561 1.79981 1.96070 1.93575 1.96756 1.80957 2.06579 2.08657 1.81713 1.81749 1.82464 1.82093 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1.92632 1.95559 1.87563 1.88906 1.87232 1.91269 2.14593 2.22409 1.95991 1.89191 1.93874 1.89577 1.89557 1.87983 2.14951 1.92298 2.21067 1.92284 1.94056 1.88518 1.93200 1.89749 1.88425 0.27224 2.40255 -1.80104 -3.11943 0.07073 -2.10739 1.95208 -0.08309 -0.25435 2.87878 1.60587 -2.41363 -0.47291 -2.58442 -0.32074 1.61998 -0.64717 1.61651 -2.72595 -2.90766 -0.70015 1.39182 1.36222 -2.71346 -0.62148 -0.65807 1.54944 -2.64178 -2.87199 0.30618 -0.75197 2.42620 1.36413 -1.74088 -2.94075 -0.86078 1.25290 1.08518 -3.11803 -1.00435 -1.00953 1.07045 -3.09906 1.53418 -0.60265 -2.72064 -0.71189 -2.84871 1.31648 -2.73379 1.41257 -0.70543 -2.86155 1.43434 -0.86701 -0.49566 -2.48295 1.49889 1.41029 -0.57700 -2.87835 2.88112 0.82805 -1.38917 0.52669 -1.52638 2.53958 -1.38198 2.84814 0.63091 -1.27697 2.89112 0.81778 2.86801 0.75292 -1.32042 0.82644 -1.28865 2.92120 0.24828 -2.96858 2.49909 -0.71777 -1.73545 1.33087 3.12338 0.96624 -1.01661 -1.17706 2.94898 0.96613 1.12323 -1.03392 -3.01677 0.87925 3.02746 -1.24736 3.03436 -1.10062 0.90776 -1.21215 0.93606 2.94443 0.93999 3.02049 -1.17735 -1.20546 0.87504 2.96038 3.02482 -1.17787 0.90748 -0.37922 2.81520 1.83363 -1.25514 -2.42329 0.77113 0.71807 2.81253 -1.40859 -1.29302 0.80144 2.86350 2.95856 -1.23016 0.83190 3.01156 -0.09928 -0.16740 3.00495 -0.05525 3.05384 -3.11916 -0.01006 2.77500 0.62644 -1.43793 -0.37542 -2.52399 1.69483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000016 0.009063 0.001402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.961845e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 18 18 18 19 20 20 20 21 22 22 22 10 17 9 21 14 17 21 8 9 14 15 9 10 13 23 11 16 24 25 12 26 12 18 27 28 29 17 20 30 19 31 32 33 19 34 35 36 37 38 39 40 41 22 42 43 44 1.5065 1.4126 1.4876 1.4101 1.2605 1.2407 1.2491 1.5759 1.5621 1.5647 1.5621 1.5547 1.5585 1.5645 1.112 1.5575 1.5246 1.1156 1.1082 1.5402 1.1046 1.5548 1.5491 1.106 1.1063 1.11 1.5396 1.556 1.1036 1.4827 1.1006 1.1047 1.1014 1.3649 1.0946 1.1072 1.1051 1.1041 1.0923 1.103 1.1047 1.0995 1.5081 1.1 1.1018 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 10 9 8 8 8 9 9 14 9 9 9 10 10 13 6 6 6 11 11 16 2 2 2 6 6 7 1 1 1 7 7 12 8 8 8 12 12 18 10 10 10 11 11 28 7 7 7 17 17 20 3 3 6 6 6 6 31 31 32 8 8 19 1 1 4 11 11 11 35 35 36 14 14 16 13 13 13 39 39 40 2 2 5 21 21 21 42 42 43 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 17 21 9 14 15 14 15 15 10 13 23 13 23 23 11 16 24 16 24 24 6 7 25 7 25 25 7 12 26 12 26 26 12 18 27 18 27 27 11 28 29 28 29 29 17 20 30 20 30 30 6 19 19 31 32 33 32 33 33 19 34 34 4 13 13 35 36 37 36 37 37 16 38 38 39 40 41 40 41 41 5 22 22 42 43 44 43 44 44 110.5339 116.4833 113.1938 103.1217 112.3399 110.9104 112.7326 103.6809 118.3612 119.5515 104.1138 104.1343 104.544 104.3315 116.1084 103.1156 108.5274 117.3022 105.9213 105.18 105.9001 113.6405 105.8756 115.1819 109.2866 106.5499 103.8557 104.3143 106.078 116.117 112.5181 112.643 111.1867 112.0968 108.7045 108.1413 109.0251 107.583 118.6641 107.532 106.6458 108.5679 108.5424 106.2341 102.0696 120.008 110.9106 106.7183 108.4514 107.9953 125.4431 127.1016 107.4185 109.2274 110.2436 112.7931 108.5372 107.6954 108.2282 113.0459 122.0271 124.7722 121.6892 109.7275 128.514 111.2528 110.3696 112.0468 107.4666 108.2347 107.2746 109.5876 122.9506 127.4346 112.2912 108.4099 111.0857 108.621 108.6061 107.695 123.1629 110.1865 126.6488 110.1726 111.187 108.0149 110.695 108.7137 107.9588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 17 17 17 10 10 21 21 21 9 9 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 8 8 9 9 15 15 8 8 8 9 9 9 14 14 14 10 10 10 13 13 13 23 23 23 9 9 9 13 13 13 23 23 23 9 9 9 10 10 10 23 23 23 6 6 6 16 16 16 24 24 24 6 6 11 11 24 24 1 1 1 7 7 7 26 26 26 8 8 8 18 18 18 27 27 27 8 8 8 12 12 12 27 27 27 7 7 20 20 30 30 7 7 7 17 17 17 30 30 30 3 3 6 6 8 8 34 34 2 2 2 5 5 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 21 21 21 21 21 10 10 10 17 17 9 9 9 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 22 22 22 22 22 7 12 26 4 13 6 7 25 5 22 11 16 24 11 16 24 11 16 24 2 7 25 2 7 25 2 7 25 3 19 3 19 3 19 31 32 33 31 32 33 31 32 33 2 6 25 2 6 25 2 6 25 1 12 26 1 12 26 1 12 26 17 20 30 17 20 30 17 20 30 12 18 27 12 18 27 12 18 27 19 34 19 34 19 34 11 28 29 11 28 29 11 28 29 10 28 29 10 28 29 10 28 29 35 36 37 35 36 37 35 36 37 1 4 1 4 1 4 39 40 41 39 40 41 39 40 41 16 38 16 38 14 38 14 38 42 43 44 42 43 15.5886 137.6523 -103.2015 -178.6877 4.0973 -120.8215 111.7593 -4.841 -14.5545 164.9776 92.0027 -138.3044 -27.1031 -148.0912 -18.3983 92.803 -37.0919 92.601 -156.1977 -166.6325 -40.1432 79.7253 78.0203 -155.4904 -35.6219 -37.7392 88.7501 -151.3814 -164.5126 17.5664 -43.0476 139.0313 78.2015 -99.7195 -168.489 -49.313 71.7923 62.1769 -178.647 -57.5418 -57.8401 61.336 -177.5588 87.9509 -34.4797 -155.8437 -40.7357 -163.1663 75.4697 -156.5821 80.9873 -40.3767 -163.9838 82.1543 -49.7131 -28.4294 -142.2913 85.8413 80.7811 -33.0807 -164.9482 165.1323 47.5386 -79.5161 30.2314 -87.3624 145.583 -79.1355 163.2708 36.2161 -73.1593 165.6578 46.8632 164.337 43.1541 -75.6405 47.3568 -73.8261 167.3793 14.2375 -170.0825 143.1973 -41.1226 -99.4208 76.2593 178.941 55.3485 -58.2582 -67.4588 168.9487 55.342 64.3506 -59.2419 -172.8486 50.3945 173.4737 -71.4558 173.8676 -63.0532 52.0173 -69.4377 53.6415 168.712 53.8563 173.0617 -67.4586 -69.0649 50.1406 169.6202 173.3105 -67.484 51.9957 -21.7887 161.2401 104.9541 -72.0171 -138.9246 44.1042 41.045 161.0557 -80.8014 -74.1434 45.8673 164.0102 169.4311 -70.5582 47.5847 172.5145 -5.7169 -9.6092 172.1594 -3.1626 174.9683 -178.7037 -0.5728 158.9662 35.8605 -82.42 -21.522 -144.6277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1788999999998 AuxInfo=1/0/N:18,20,22,15,16,19,12,11,13,21,8,10,14,7,9,17,6,5,3,4,2,1/CRV:5.3,6.3,10.3,13.3,16.3,18.1,19.1,20.1/rA:44OOO1O1O1CCCCCCCCC3CC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s6s7;s1s7;s8;s10s11;s7;s3s6;s6;s8;s1s4s13;s11;s14s16;s13;s2s5;s21;s7;s8;s9;s10;s11;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;s19;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.946178 0.000000 6.598351 3.350127 0.000000 2.228892 5.033647 7.933689 0.000000 5.701429 2.268585 3.385134 6.144468 0.000000 4.369524 2.394800 2.468952 6.042887 3.833664 0.000000 2.417036 2.451590 4.485596 3.606570 3.814300 2.563778 0.000000 4.364144 3.755446 3.606211 6.172480 5.163856 1.572347 2.843535 0.000000 3.700731 1.459398 3.015671 4.926547 2.738454 1.556238 1.536106 2.603432 0.000000 1.463450 3.030897 5.268955 3.474480 4.954486 2.943239 1.552203 2.970775 2.551866 0.000000 3.801849 4.389371 4.941540 5.872110 6.202495 2.632488 3.230321 1.545322 3.496929 2.578515 0.000000 2.386228 4.255892 5.732036 4.444525 6.137785 3.278391 2.576898 2.554264 3.470788 1.526089 1.544616 0.000000 2.405731 3.089509 5.609332 2.485662 3.953552 4.009565 1.544976 4.371805 2.670040 2.466066 4.648999 3.667055 0.000000 5.896711 3.282321 1.201561 7.431082 3.926780 1.564651 3.866276 2.449701 2.586267 4.489055 3.804051 4.719064 5.197669 0.000000 4.571919 2.553719 3.092057 6.434860 4.410516 1.532313 3.438937 2.591312 2.551960 3.224829 2.953381 3.615728 4.761636 2.446919 0.000000 5.876523 4.811988 3.477918 7.671019 5.902346 2.427984 4.263415 1.517440 3.722694 4.478035 2.593593 3.923146 5.768413 2.326750 3.281801 0.000000 1.390589 3.987056 6.782413 1.199313 5.262848 4.845811 2.426585 5.004393 3.768044 2.357043 4.795275 3.458683 1.531554 6.242745 5.291138 6.503316 0.000000 4.878841 5.893223 6.030470 6.860481 7.588513 3.959377 4.508864 2.545461 4.886192 3.887990 1.534393 2.498196 5.841532 4.834707 4.335247 2.949365 5.885151 0.000000 6.573892 4.630008 2.417927 8.255186 5.351524 2.448608 4.681295 2.380848 3.719372 5.133551 3.674671 4.911864 6.124154 1.490019 3.260635 1.339723 7.062701 4.254430 0.000000 3.446803 2.862431 5.672564 3.083228 3.174834 4.573145 2.627314 5.350910 3.061392 3.528925 5.779932 4.932024 1.518683 5.568558 5.140012 6.655948 2.480292 7.108363 6.746249 0.000000 5.118796 1.390239 3.408348 5.804502 1.205451 3.419963 3.539245 4.871599 2.445711 4.354196 5.697568 5.609394 3.816867 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0.000000 2.318624 5.477197 8.068629 0.000000 5.909522 2.339981 3.478119 6.160856 0.000000 4.533361 2.434407 2.514886 6.200030 3.970510 0.000000 2.413069 2.546547 4.557353 3.614029 3.719794 2.631337 0.000000 4.465633 3.858441 3.672682 6.316450 5.162851 1.575946 3.008634 0.000000 3.862856 1.487602 3.022330 5.061897 2.787578 1.562092 1.554704 2.619702 0.000000 1.506524 3.459071 5.422738 3.578452 5.136073 3.072880 1.558452 3.097206 2.673537 0.000000 3.878401 4.635699 5.029016 6.030859 6.286018 2.658901 3.344982 1.557501 3.526003 2.662171 0.000000 2.406115 4.559242 5.789769 4.585709 6.172466 3.290622 2.629540 2.567790 3.481155 1.540249 1.554791 0.000000 2.415372 3.072727 5.628824 2.507659 3.759577 4.059483 1.564478 4.571155 2.695170 2.463156 4.801640 3.793511 0.000000 6.049657 3.115541 1.260465 7.560071 3.996291 1.564744 3.949483 2.460014 2.575523 4.618364 3.839690 4.735852 5.262920 0.000000 4.822811 2.735760 3.134310 6.680254 4.804736 1.562136 3.458377 2.606793 2.601219 3.363813 2.995267 3.661273 4.710729 2.458646 0.000000 5.984724 4.814214 3.538490 7.808424 5.860729 2.428665 4.433030 1.524595 3.726549 4.613522 2.632213 3.957814 5.976811 2.327694 3.288728 0.000000 1.412623 4.377823 6.900902 1.240653 5.298783 4.967888 2.413541 5.133296 3.882171 2.399597 4.910920 3.545914 1.539576 6.353276 5.454182 6.633430 0.000000 4.892232 6.131152 6.148243 6.984531 7.611827 4.003565 4.661497 2.576942 4.924927 3.956708 1.549079 2.513334 6.066076 4.895825 4.393469 3.020152 5.985911 0.000000 6.720158 4.519413 2.458011 8.396994 5.326147 2.456776 4.830165 2.411754 3.719269 5.285839 3.737349 4.960839 6.284087 1.482679 3.268830 1.364896 7.196495 4.351620 0.000000 3.329073 2.907203 5.874930 3.144190 3.664247 4.664607 2.702485 5.549122 3.294348 3.365686 5.787750 4.877404 1.555953 5.766847 4.948502 6.897677 2.483849 7.192226 6.999294 0.000000 5.592172 1.410052 3.167976 6.119678 1.249119 3.502359 3.529966 4.913733 2.464143 4.703584 5.893442 5.824505 3.685758 3.684414 3.964924 5.676538 5.163874 7.331852 5.139245 3.304174 0.000000 6.633650 2.393779 3.785843 7.136397 2.466480 4.518548 4.813246 6.051111 3.760973 5.764206 6.944766 6.940565 4.854363 4.544780 4.536758 6.705564 6.240269 8.428670 6.019427 4.066775 1.508089 0.000000 2.761681 3.403716 4.850490 3.797247 4.107962 2.981014 1.112000 2.876761 2.120564 2.129720 3.310346 2.627830 2.131993 4.131735 4.114139 4.219619 2.736555 4.358186 4.760711 3.551066 4.206445 5.612711 0.000000 4.294144 4.080215 4.065937 5.881049 4.970841 2.201234 2.749754 1.115583 2.637581 3.144605 2.150255 2.651064 4.218670 2.970352 3.517794 2.111786 4.774385 2.887430 2.950704 5.413897 4.975954 6.287557 2.226460 0.000000 4.562685 2.083982 2.888698 5.435407 2.241809 2.193576 2.150987 3.024619 1.108196 3.533172 4.194989 4.206151 3.038961 2.632133 3.496539 3.876808 4.355430 5.423892 3.713127 3.743146 2.429457 3.885523 2.265432 2.731110 0.000000 2.100386 3.268568 5.398662 4.099125 5.289973 3.153408 2.228815 3.510076 2.916525 1.104643 3.007937 2.214195 2.950371 4.690453 2.921795 4.934925 2.973985 4.409124 5.472625 3.349883 4.609020 5.421499 3.071182 3.850651 3.950690 0.000000 4.266130 4.675843 5.071007 6.518870 6.597143 2.804001 3.856220 2.180303 3.857906 2.995244 1.105952 2.182103 5.257451 3.949411 2.528428 3.008085 5.379809 2.158206 3.919364 5.996724 6.008255 6.858110 4.092328 3.059715 4.687046 2.927633 0.000000 2.556766 5.385358 6.734822 4.795810 7.139803 4.220319 3.538352 3.512231 4.463219 2.150099 2.176410 1.106316 4.479682 5.676964 4.282385 4.785925 3.910874 2.752611 5.844704 5.434830 6.703825 7.716840 3.627235 3.701475 5.261400 2.517266 2.456603 0.000000 2.569900 5.079283 6.208820 4.397307 6.340257 3.828966 2.805307 2.889385 3.826675 2.141010 2.178781 1.109991 3.839133 5.149916 4.526964 4.195907 3.491449 2.660879 5.269156 5.162578 6.205334 7.461505 2.369094 2.537983 4.305834 3.088076 3.082827 1.772743 0.000000 3.249495 3.595825 5.870239 2.768025 3.572453 4.590778 2.213122 5.033425 3.132237 3.374570 5.458711 4.511725 1.103580 5.592315 5.479775 6.335082 2.159556 6.613739 6.582389 2.167914 3.860929 5.129824 2.328167 4.475063 3.079798 3.995579 6.048390 5.277662 4.327522 0.000000 5.439287 2.413989 2.849916 7.076359 4.446803 2.187262 3.935879 3.541506 2.854834 4.065602 4.082162 4.628036 4.962842 2.641028 1.100643 4.085028 5.881850 5.488185 3.728080 4.891945 3.443580 3.703215 4.712717 4.354768 3.663569 3.503755 3.611001 5.246337 5.472474 5.699208 0.000000 5.594051 3.794325 3.472572 7.596461 5.739925 2.203395 4.383639 2.774539 3.553633 4.126723 3.029961 4.059816 5.727506 2.689013 1.104728 3.022777 6.371165 4.166810 3.036419 6.037523 4.940585 5.429900 4.897075 3.845776 4.339602 3.709373 2.351953 4.566339 4.938048 6.482260 1.790242 0.000000 4.087940 2.972131 4.147103 6.045881 5.232155 2.233002 3.249190 2.987917 2.873550 2.734876 2.854341 3.158039 4.365549 3.462855 1.101360 3.973404 4.859049 4.311061 4.219031 4.551899 4.340902 4.895276 4.030289 3.819409 3.929041 2.046073 2.267056 3.582065 4.156643 5.283639 1.778012 1.787343 0.000000 6.567543 5.881209 4.552769 8.441905 6.890490 3.476771 5.260187 2.300568 4.733603 5.287934 2.964988 4.357236 6.805161 3.384145 4.219535 1.094614 7.312128 2.760479 2.182948 7.826593 6.756413 7.800110 4.914250 2.700437 4.853397 5.671725 3.385784 5.057528 4.473389 7.139594 5.074118 3.794319 4.802529 0.000000 5.052682 6.428903 6.374969 6.921378 7.616654 4.343999 4.726604 2.797061 5.077642 4.259807 2.206552 2.843437 6.074918 5.136974 5.056835 3.175432 5.994920 1.107176 4.527129 7.359103 7.516929 8.740455 4.170233 2.681651 5.378474 4.932420 3.091312 3.242945 2.539272 6.453796 6.120742 4.945234 5.053432 2.802150 0.000000 4.873397 6.785895 7.103545 6.999862 8.396810 4.836033 5.169112 3.531666 5.651440 4.182247 2.193784 2.672121 6.438996 5.867507 5.019019 4.096411 6.103726 1.105121 5.404117 7.535620 8.056778 9.114100 4.928027 3.821174 6.247732 4.570259 2.547820 2.451365 2.849699 7.060036 6.116896 4.797551 4.719371 3.820305 1.783713 0.000000 5.896695 6.592418 6.144468 8.023197 8.077007 4.288582 5.458699 2.914966 5.458122 4.838174 2.214201 3.492238 6.937181 4.894628 4.554798 2.808027 6.981437 1.104102 4.087675 7.987949 7.760745 8.774608 5.200622 3.420028 5.923024 5.156580 2.471678 3.714762 3.731928 7.483677 5.614880 4.071256 4.643583 2.280108 1.791621 1.779043 0.000000 7.810226 5.385195 2.840166 9.453831 5.964132 3.501254 5.880530 3.469747 4.702113 6.377950 4.735863 6.019745 7.300089 2.270099 4.178158 2.206503 8.260763 5.169731 1.092332 7.974856 5.837627 6.600776 5.777683 3.934482 4.577219 6.543615 4.868210 6.878783 6.294117 7.538088 4.494974 3.812125 5.180989 2.653356 5.302340 6.225886 4.737592 0.000000 3.288954 2.749118 5.786385 3.640141 4.124404 4.463350 2.896738 5.431962 3.348419 3.152799 5.516341 4.684103 2.222490 5.643748 4.399725 6.776467 2.869887 6.981014 6.882005 1.102969 3.436667 3.951711 3.924746 5.513372 4.061520 2.783106 5.528203 5.119166 5.193373 3.099930 4.294840 5.463408 3.866340 7.713139 7.311435 7.262774 7.720810 7.868586 0.000000 3.644306 3.998750 6.962496 2.776372 4.517268 5.734450 3.583554 6.524399 4.359836 4.080688 6.645324 5.570916 2.174203 6.861405 5.991523 7.914817 2.575321 7.986536 8.072412 1.104741 4.266973 4.900910 4.304478 6.321635 4.743194 4.093073 6.874857 6.006049 5.771444 2.551770 5.943181 7.068632 5.505457 8.807744 8.116444 8.234742 8.846400 9.055600 1.793081 0.000000 4.310693 2.611808 5.450199 4.079330 2.821228 4.724214 3.149289 5.796939 3.279751 4.121116 6.293466 5.581450 2.204752 5.567039 5.091471 7.004843 3.445022 7.730824 6.901641 1.099528 2.539135 3.239980 3.937433 5.654490 3.507888 4.095450 6.500870 6.257388 5.851113 2.440684 4.849646 6.195262 4.907789 7.996887 7.867460 8.196068 8.446118 7.794591 1.788681 1.779838 0.000000 7.353469 3.317260 4.572706 7.558225 2.660459 5.488208 5.552603 6.982124 4.594437 6.614709 7.925428 7.845814 5.369142 5.431413 5.618963 7.620672 6.783640 9.396264 6.889361 4.481874 2.151374 1.099980 6.285962 7.112076 4.540121 6.336537 7.900784 8.640906 8.287190 5.473198 4.799594 6.514135 5.965573 8.710973 9.640647 10.093802 9.769906 7.409862 4.538955 5.155260 3.499849 0.000000 6.337896 2.515731 4.427233 6.885988 3.281956 4.718556 4.846495 6.247237 4.000594 5.549336 6.917288 6.809251 4.794453 5.011611 4.431469 7.032943 6.019717 8.447648 6.475785 3.781169 2.165471 1.101773 5.788830 6.577984 4.389182 5.030956 6.710866 7.459139 7.437403 5.258906 3.568296 5.347672 4.577052 8.118030 8.861183 9.023963 8.829205 7.137708 3.416451 4.550060 3.129149 1.811196 0.000000 7.270233 2.819556 3.252830 8.009615 3.017906 4.471139 5.343542 6.028956 4.071562 6.229453 7.009712 7.243750 5.649798 4.184410 4.382813 6.451773 7.030176 8.443732 5.598198 5.011676 2.128006 1.105735 6.093031 6.387611 4.180879 5.847718 6.842116 8.033547 7.817183 5.954966 3.438569 5.110407 4.932979 7.532802 8.803071 9.187685 8.652067 6.042377 4.802743 5.912627 4.257753 1.792504 1.785447 0.000000 0.3351797 0.2929378 0.1737210 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= 258 258 258 258 258 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 14148 LenP2D= 45589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.21D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 258 258 258 258 258 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1035.27788894233 -1035.43897279348 -0.161083851147 -1035.53695801199 -0.097985218514 -1034.87490301827 0.662054993728 -1035.72542817252 -0.850525154253 -1035.77777417672 -0.052346004205 -1035.77974392069 -0.001969743964 -1035.77984686086 -0.000102940172 -1035.77986614072 -0.000019279857 -1035.77987271622 -0.000006575504 -1035.78032042809 -0.000447711867 -1035.78032175385 -0.000001325759 -1035.78032142065 0.000000333196 -1035.78032184929 -0.000000428633 -1035.78032186358 -0.000000014290 -1035.78032186510 -0.000000001524 -1035.78032186527 -0.000000000173 -1035.78032186522 0.000000000050 -1035.78032186527 -0.000000000050 -1035.78032187 19 1.032057379231e+03 -6.449034565348e+03 2.365806616982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14893559e+00 -1.62745362e+00 4.43730013e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001141893 -0.004926882 0.008516461 0.005297359 -0.002965099 0.011001734 -0.045614603 0.070705194 -0.015451462 0.063240708 0.031430036 -0.008216279 -0.016009765 0.019975083 -0.061519419 -0.000908688 -0.006959649 -0.015195483 -0.002954763 -0.009890594 -0.009669278 -0.000631701 0.000716148 -0.001521374 -0.000705696 -0.000706834 -0.009566000 -0.000733789 -0.003019452 0.006139370 0.002569074 -0.004216340 0.005251535 0.000935550 -0.004702060 0.011022432 0.004102094 -0.004407814 -0.011105325 0.044603711 -0.068109318 0.013198937 -0.000190552 0.004271667 0.013917412 0.016005787 -0.004898716 0.004416341 -0.040887855 -0.021737811 -0.001667025 -0.001273291 -0.004414389 0.004684924 -0.014672721 0.014976767 -0.000514327 -0.001073076 0.017061290 -0.003083990 0.010765356 -0.011036707 0.046561548 -0.004666140 0.015760717 0.013403102 0.001613273 0.008142132 0.010338807 -0.005082977 -0.002792768 0.006998073 0.001762961 -0.002574608 0.006294907 0.003307609 -0.004886912 -0.008207165 0.002633781 -0.001170418 -0.006983376 -0.003387639 0.001522050 -0.000602365 -0.002162290 0.002858519 -0.003425721 -0.000144701 0.003019229 0.008731733 -0.001646372 -0.000649504 -0.001373970 -0.003480487 -0.005363088 0.000640944 -0.004567801 -0.001552423 0.002774706 -0.002602970 -0.008508181 -0.002938939 0.002185349 -0.000186786 -0.007423356 0.003768351 -0.000844020 0.003537830 -0.004616314 -0.003269024 0.001038903 -0.009092148 -0.004818657 -0.003865321 0.001093262 0.000632743 0.002312146 0.004083282 -0.000926786 -0.001110072 -0.000342660 -0.000368049 -0.000722125 -0.000696283 0.001269218 -0.002413806 0.000530587 -0.002421295 -0.002466477 -0.001494706 -0.000016611 -0.001739190 0.070705194 0.015618453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1035.80605009637 -1035.80607900994 -0.000028913568 -1035.80610943569 -0.000030425749 -1035.80610351965 0.000005916042 -1035.80611063230 -0.000007112649 -1035.80611065260 -0.000000020299 -1035.80611068998 -0.000000037381 -1035.80611069385 -0.000000003870 -1035.80611069406 -0.000000000211 -1035.80611069423 -0.000000000166 -1035.80611069426 -0.000000000033 -1035.80611069 11 1.030854151363e+03 -6.376119194777e+03 2.330092559477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 -18.806527 -18.805268 -18.766687 -18.765267 -18.759899 -10.035276 -10.026097 -9.996544 -9.980133 -9.977315 -9.947800 -9.945595 -9.940936 -9.939765 -9.935843 -9.932729 -9.929880 -9.917398 -9.909017 -9.906657 -9.905192 -9.897513 -1.010562 -1.005609 -0.960521 -0.940420 -0.935856 -0.814643 -0.766517 -0.749620 -0.725804 -0.698189 -0.690992 -0.662608 -0.641856 -0.623776 -0.603334 -0.593187 -0.563052 -0.546299 -0.517185 -0.514291 -0.503389 -0.480626 -0.470108 -0.453445 -0.446167 -0.440216 -0.431272 -0.425256 -0.416255 -0.413695 -0.402484 -0.395814 -0.390852 -0.385645 -0.380096 -0.378107 -0.371749 -0.366894 -0.361440 -0.359981 -0.354448 -0.348991 -0.345491 -0.340979 -0.338751 -0.333229 -0.321381 -0.319192 -0.315260 -0.309993 -0.307726 -0.302146 -0.301540 -0.287742 -0.260193 -0.257429 -0.253141 -0.234125 -0.224061 -0.209468 -0.108005 -0.051827 -0.045269 -0.010952 0.026694 0.038629 0.051565 0.061622 0.070867 0.077409 0.084568 0.089110 0.094071 0.100058 0.107062 0.112070 0.118806 0.119311 0.121957 0.124058 0.126607 0.130053 0.138835 0.140465 0.143836 0.149335 0.152702 0.156506 0.160482 0.167350 0.169045 0.173356 0.175187 0.180320 0.181965 0.187513 0.192845 0.195547 0.203665 0.211517 0.218380 0.222680 0.234368 0.242042 0.247654 0.249160 0.259881 0.265653 0.269573 0.276658 0.282280 0.290326 0.292951 0.299350 0.311573 0.316820 0.317010 0.319816 0.329323 0.338731 0.344500 0.352586 0.354043 0.356793 0.365511 0.374009 0.376258 0.382665 0.386951 0.395001 0.396267 0.412859 0.414127 0.418793 0.424671 0.444551 0.450134 0.451978 0.455251 0.470984 0.473111 0.475144 0.485789 0.492623 0.502810 0.508269 0.512861 0.522757 0.545668 0.560200 0.563943 0.587561 0.588119 0.598915 0.616541 0.633771 0.652596 0.665568 0.671500 0.688093 0.710669 0.725368 0.749234 0.764957 0.774391 0.797303 0.808666 0.813222 0.820193 0.833656 0.841224 0.857469 0.873159 0.881676 0.889797 0.900429 0.908742 0.924899 0.936533 0.954134 0.962311 0.971998 0.988756 1.006808 1.011132 1.027221 1.036259 1.041095 1.059794 1.068867 1.070843 1.079171 1.084127 1.099583 1.117068 1.129806 1.137296 1.148343 1.161063 1.176061 1.180954 1.201527 1.206827 1.230968 1.252023 1.272561 1.277493 1.315164 1.335181 1.351587 1.369523 1.404883 1.470182 1.564867 1.596126 1.678899 1.696685 1.733278 1.807600 1.824636 22.348628 22.393298 22.438640 22.501545 22.508720 22.538335 22.567011 22.605235 22.612697 22.624210 22.640070 22.649679 22.662327 22.685565 22.694452 22.700437 22.742223 41.523762 41.530472 41.551960 41.557802 41.569232 29.115130 29.115180 29.116690 29.116719 29.116769 15.957525 15.955941 15.954777 15.958465 15.958398 15.954726 15.957099 15.956717 15.956394 15.957077 15.958712 15.953543 15.956190 15.954679 15.956478 15.955361 15.956328 2.466999 2.461736 2.636465 2.718793 2.800490 1.436099 1.557699 1.424244 1.524169 1.590343 1.508585 1.441430 1.509809 1.465651 1.556793 1.611691 1.469224 1.488021 1.574680 1.552214 1.311668 1.349629 1.345084 1.367471 1.383733 1.496220 1.214666 1.579023 1.259081 1.347972 1.348942 1.498394 1.366963 1.382206 1.251841 1.770294 1.526897 1.812349 1.496998 1.346531 1.326424 1.240143 1.443090 1.432085 1.327504 1.538278 1.599763 1.594630 1.564457 1.331841 1.580738 1.599369 1.657745 1.893624 2.079897 1.777426 2.249340 2.419581 2.380684 2.300461 1.745968 2.226608 2.285825 1.702188 2.085727 2.007894 1.150237 1.212407 1.323733 1.310138 1.286898 1.502354 1.289165 1.517755 1.415459 1.367294 1.335904 1.316043 1.377099 1.217869 1.490527 1.295229 1.388108 1.321038 1.201837 1.455022 1.440987 1.477974 1.209310 1.378034 1.522511 1.403718 1.375412 1.493407 1.503837 1.367858 1.529169 1.543335 1.684309 1.492146 1.503602 1.951656 1.549311 1.360794 1.530626 1.768870 1.662061 1.764635 1.479919 1.804747 1.655680 1.878802 1.600595 1.726596 1.910828 1.726733 1.721686 1.801847 1.651818 1.907296 1.802363 1.620283 1.944792 1.587815 2.133906 1.739427 2.375065 2.183408 2.124579 2.176718 2.071089 2.226728 1.903672 1.920266 2.098077 2.337923 1.848226 1.979810 2.088628 2.728540 2.121971 2.744460 2.278986 2.074871 2.190950 2.894789 2.190487 2.260395 2.088673 2.121112 2.104627 2.242302 2.212253 2.129633 2.365153 2.539077 2.100541 2.103023 2.331105 2.318065 2.267158 2.277641 2.050105 2.643361 2.360126 2.313711 2.605022 2.610004 2.637254 2.756098 2.637671 2.912594 2.704244 2.876041 2.770524 2.788585 2.877633 2.951960 2.912631 2.978347 2.933310 3.004519 2.942927 2.873750 3.008248 2.930850 2.792062 2.981710 2.738317 2.831114 2.753325 2.734203 2.696038 2.872454 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13247 0.85917 0.95660 0.90890 1.05233 1.15687 1.18682 0.26626 0.33570 0.36396 1.13239 0.85927 0.94500 0.92758 1.23520 0.99620 1.18703 0.43679 0.19042 0.37241 1.13253 0.85913 0.97756 0.85989 1.23214 1.13790 0.99631 0.36111 0.27906 0.35680 1.13254 0.85912 0.98030 0.84508 1.09355 1.17151 1.11004 0.22558 0.40022 0.38042 1.13253 0.85914 0.97591 0.86222 1.06934 1.25296 1.05471 0.38751 0.42786 0.21384 1.17436 0.81380 0.71604 0.60103 0.86017 0.85417 0.86341 0.03390 -0.03326 -0.05011 1.17431 0.81396 0.72084 0.61108 0.86179 0.88195 0.88206 0.03915 0.05327 0.07666 1.17432 0.81396 0.72114 0.64290 0.88098 0.85380 0.89271 0.01855 0.01936 0.17158 1.17444 0.81385 0.73204 0.68929 0.88878 0.73306 0.91925 0.08244 -0.01334 0.12233 1.17449 0.81388 0.74370 0.57918 0.67379 0.91559 0.93991 0.01748 0.11416 0.15218 1.17433 0.81409 0.72223 0.56828 0.85152 0.85979 0.90180 0.04164 -0.01960 0.13164 1.17429 0.81411 0.72518 0.63873 0.88133 0.85253 0.93134 0.12755 0.09159 0.23427 1.17430 0.81405 0.72294 0.62519 0.83164 0.86651 0.93053 0.05819 0.02209 0.20041 1.17467 0.81370 0.79183 0.36538 0.88386 0.88378 0.68670 0.10135 0.05821 0.15444 1.17423 0.81417 0.72164 0.73772 0.92990 0.94662 0.83418 0.24281 0.25349 0.12897 1.17453 0.81393 0.76573 0.54181 0.90604 0.95310 0.69405 -0.01144 0.13612 0.21334 1.17468 0.81384 0.80338 0.27580 0.91328 0.76647 0.74542 0.06675 0.14917 0.13748 1.17424 0.81429 0.72214 0.72391 0.92532 0.86452 0.91874 0.23510 0.13835 0.23767 1.17442 0.81402 0.75403 0.55967 0.94635 0.89567 0.76811 0.13947 0.05905 0.24310 1.17423 0.81428 0.72366 0.71473 0.94374 0.85746 0.90929 0.21366 0.15425 0.20365 1.17470 0.81390 0.81510 0.23031 0.73087 0.82160 0.86211 0.14159 0.05566 0.04077 1.17416 0.81432 0.72718 0.71872 0.92910 0.90027 0.91937 0.21302 0.17933 0.19689 0.51449 0.27058 0.50962 0.26777 0.50841 0.22798 0.51897 0.23581 0.51914 0.23297 0.51183 0.25193 0.51042 0.27779 0.51187 0.22116 0.50762 0.22166 0.51073 0.26475 0.51519 0.25647 0.51393 0.23071 0.51018 0.27293 0.50993 0.25981 0.51292 0.26563 0.50889 0.22372 0.51038 0.26246 0.50884 0.24575 0.51448 0.23881 0.50524 0.24970 0.50510 0.25032 0.49936 0.23151 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 O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.219081 -0.282291 -0.192439 -0.198345 -0.236024 0.166500 -0.115076 -0.189288 -0.142152 -0.124347 -0.045717 -0.470933 -0.245854 0.086081 -0.783733 -0.187200 0.153735 -0.754278 -0.353869 -0.708938 0.313374 -0.772361 0.214930 0.222611 0.263612 0.245213 0.247885 0.236248 0.211792 0.266962 0.270726 0.224522 0.228346 0.255358 0.216888 0.230265 0.221447 0.267394 0.227164 0.245403 0.246702 0.245056 0.244583 0.269130 0.00000 -1.39670061e+00 -1.60041967e+00 9.70462498e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5501 -4.0679 2.4667 5.9359 -167.6224 -116.1664 -132.5858 4.2288 -2.4288 9.2332 -28.8309 22.6251 6.2057 4.2288 -2.4288 9.2332 -186.3237 -16.1878 52.6682 -26.1318 -45.9945 35.6090 1.4896 -26.9112 37.0279 -11.9619 -4808.2529 -3529.9871 -659.8175 -145.3601 66.6076 -144.1830 266.6214 -35.1694 234.7814 -1217.5163 -772.0019 -790.2827 131.0153 -14.1203 -29.0587 0 -1035.8061107 4.89E-9 3.815E-5 -21.4350464,16.8212267,4.6138197,3.1440071,-1.8057592,6.8646468 C01 [X(C17H22O5)] -1.3967006 -1.6004197 0.9704625 @ -0.000051374 -0.000031629 -0.000010633 0.000070907 -0.000186767 -0.000016495 -0.000046348 0.000089216 -0.000003726 -0.000005889 -0.000003754 0.000008230 -0.000012493 -0.000028284 0.000095741 -0.000019834 -0.000034333 -0.000008507 -0.000042533 -0.000034588 -0.000015729 -0.000002151 0.000032802 0.000032065 -0.000039036 0.000150796 0.000082329 0.000064650 -0.000019554 0.000008399 0.000000978 -0.000002953 -0.000008146 -0.000010574 -0.000001083 0.000001538 0.000031588 0.000009956 0.000050717 0.000025392 -0.000119905 0.000030052 0.000011261 -0.000000618 -0.000008212 0.000017290 -0.000031976 -0.000001655 0.000008319 0.000018419 -0.000072796 -0.000007753 -0.000004298 0.000011326 -0.000018200 0.000070510 0.000008318 0.000000114 0.000016723 -0.000055704 -0.000009813 0.000136151 -0.000161379 0.000006286 -0.000019993 0.000010904 0.000017059 -0.000003709 0.000003549 -0.000000651 0.000000302 -0.000007992 -0.000003368 -0.000008123 -0.000006496 -0.000005905 0.000003040 -0.000009956 -0.000000430 0.000001687 0.000004515 0.000002944 0.000001335 -0.000006640 -0.000005600 -0.000002783 -0.000002691 0.000001082 0.000003854 -0.000016374 0.000005960 0.000004253 0.000007611 0.000003163 0.000005538 0.000015317 0.000000789 0.000001145 0.000002738 -0.000018151 0.000009432 0.000012620 -0.000009030 -0.000001884 0.000000360 -0.000005893 -0.000000867 -0.000002425 -0.000003750 0.000001887 0.000004308 -0.000004312 -0.000002413 0.000011553 0.000014177 0.000008187 0.000001826 0.000011593 -0.000017113 -0.000012618 0.000007955 -0.000015097 0.000008866 0.000009625 0.000000463 0.000002643 0.000006564 0.000002810 0.000000594 0.000005393 0.000003219 0.000012055 284.1788999999998 AuxInfo=1/0/N:18,20,22,15,16,19,12,11,13,21,8,10,14,7,9,17,6,5,3,4,2,1/CRV:5.3,6.3,10.3,13.3,16.3,18.1,19.1,20.1/rA:44OOO1O1O1CCCCCCCCC3CC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s6s7;s1s7;s8;s10s11;s7;s3s6;s6;s8;s1s4s13;s11;s14s16;s13;s2s5;s21;s7;s8;s9;s10;s11;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;s19;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000257283 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.1788999999998 0 1 AuxInfo=1/0/N:18,20,22,15,16,19,12,11,13,21,8,10,14,7,9,17,6,5,3,4,2,1/CRV:5.3,6.3,10.3,13.3,16.3,18.1,19.1,20.1/rA:44OOO1O1O1CCCCCCCCC3CC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s6s7;s1s7;s8;s10s11;s7;s3s6;s6;s8;s1s4s13;s11;s14s16;s13;s2s5;s21;s7;s8;s9;s10;s11;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;s19;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8978.inp" -scrdir="/scratch/" chk=000257283-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 000257283 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000418 0.000090 0.113735 0.025974 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.693917e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1979.3663970988 264 616 264 82 82 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 44 44 44 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 0 284.1788999999998 AuxInfo=1/0/N:18,20,22,15,16,19,12,11,13,21,8,10,14,7,9,17,6,5,3,4,2,1/CRV:5.3,6.3,10.3,13.3,16.3,18.1,19.1,20.1/rA:44OOO1O1O1CCCCCCCCC3CC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s6s7;s1s7;s8;s10s11;s7;s3s6;s6;s8;s1s4s13;s11;s14s16;s13;s2s5;s21;s7;s8;s9;s10;s11;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;s19;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.511586 0.000000 6.790272 3.053257 0.000000 2.318624 5.477197 8.068630 0.000000 5.909522 2.339981 3.478119 6.160855 0.000000 4.533362 2.434407 2.514886 6.200030 3.970510 0.000000 2.413069 2.546547 4.557353 3.614029 3.719794 2.631338 0.000000 4.465634 3.858440 3.672682 6.316450 5.162851 1.575945 3.008635 0.000000 3.862856 1.487601 3.022331 5.061897 2.787578 1.562092 1.554704 2.619702 0.000000 1.506525 3.459071 5.422738 3.578453 5.136072 3.072880 1.558451 3.097206 2.673536 0.000000 3.878401 4.635699 5.029016 6.030858 6.286017 2.658901 3.344982 1.557501 3.526003 2.662171 0.000000 2.406115 4.559241 5.789769 4.585709 6.172465 3.290622 2.629540 2.567789 3.481155 1.540250 1.554790 0.000000 2.415372 3.072727 5.628824 2.507659 3.759576 4.059484 1.564477 4.571155 2.695170 2.463156 4.801640 3.793511 0.000000 6.049657 3.115541 1.260464 7.560071 3.996291 1.564744 3.949484 2.460014 2.575523 4.618364 3.839690 4.735852 5.262920 0.000000 4.822812 2.735760 3.134310 6.680255 4.804736 1.562136 3.458377 2.606793 2.601219 3.363813 2.995267 3.661272 4.710729 2.458646 0.000000 5.984724 4.814213 3.538490 7.808424 5.860729 2.428664 4.433031 1.524596 3.726549 4.613522 2.632213 3.957814 5.976811 2.327695 3.288727 0.000000 1.412623 4.377822 6.900902 1.240654 5.298782 4.967888 2.413540 5.133296 3.882171 2.399597 4.910920 3.545914 1.539576 6.353276 5.454182 6.633431 0.000000 4.892233 6.131152 6.148243 6.984532 7.611827 4.003566 4.661498 2.576943 4.924928 3.956709 1.549079 2.513334 6.066077 4.895826 4.393470 3.020152 5.985911 0.000000 6.720158 4.519412 2.458011 8.396994 5.326147 2.456775 4.830165 2.411754 3.719269 5.285838 3.737350 4.960839 6.284087 1.482679 3.268829 1.364896 7.196495 4.351620 0.000000 3.329073 2.907203 5.874930 3.144190 3.664247 4.664607 2.702484 5.549121 3.294348 3.365686 5.787750 4.877403 1.555953 5.766847 4.948502 6.897676 2.483848 7.192226 6.999293 0.000000 5.592172 1.410053 3.167976 6.119678 1.249120 3.502360 3.529967 4.913733 2.464143 4.703584 5.893443 5.824505 3.685758 3.684414 3.964924 5.676539 5.163874 7.331852 5.139245 3.304174 0.000000 6.633650 2.393779 3.785843 7.136397 2.466480 4.518548 4.813246 6.051111 3.760972 5.764205 6.944765 6.940564 4.854363 4.544780 4.536758 6.705564 6.240269 8.428670 6.019426 4.066775 1.508089 0.000000 2.761681 3.403716 4.850490 3.797247 4.107962 2.981015 1.112001 2.876761 2.120565 2.129720 3.310345 2.627830 2.131993 4.131736 4.114139 4.219619 2.736555 4.358186 4.760711 3.551066 4.206446 5.612711 0.000000 4.294144 4.080214 4.065937 5.881049 4.970840 2.201233 2.749754 1.115583 2.637581 3.144605 2.150255 2.651064 4.218670 2.970352 3.517794 2.111787 4.774385 2.887431 2.950704 5.413896 4.975954 6.287557 2.226460 0.000000 4.562685 2.083981 2.888699 5.435407 2.241809 2.193576 2.150987 3.024619 1.108196 3.533172 4.194989 4.206151 3.038961 2.632134 3.496539 3.876809 4.355429 5.423892 3.713128 3.743145 2.429458 3.885523 2.265432 2.731110 0.000000 2.100386 3.268568 5.398662 4.099125 5.289973 3.153409 2.228814 3.510076 2.916525 1.104643 3.007937 2.214196 2.950371 4.690453 2.921795 4.934925 2.973985 4.409124 5.472625 3.349882 4.609020 5.421499 3.071182 3.850651 3.950690 0.000000 4.266130 4.675843 5.071007 6.518870 6.597143 2.804001 3.856220 2.180303 3.857907 2.995244 1.105952 2.182103 5.257451 3.949411 2.528427 3.008085 5.379809 2.158206 3.919364 5.996724 6.008256 6.858110 4.092328 3.059715 4.687046 2.927633 0.000000 2.556767 5.385358 6.734822 4.795810 7.139803 4.220319 3.538352 3.512231 4.463219 2.150100 2.176410 1.106316 4.479682 5.676965 4.282385 4.785925 3.910874 2.752611 5.844703 5.434830 6.703826 7.716840 3.627235 3.701476 5.261400 2.517266 2.456603 0.000000 2.569900 5.079283 6.208820 4.397307 6.340256 3.828967 2.805307 2.889386 3.826675 2.141010 2.178781 1.109991 3.839133 5.149917 4.526964 4.195908 3.491449 2.660880 5.269156 5.162577 6.205335 7.461505 2.369093 2.537984 4.305834 3.088076 3.082828 1.772744 0.000000 3.249495 3.595824 5.870239 2.768025 3.572453 4.590778 2.213121 5.033425 3.132237 3.374569 5.458711 4.511725 1.103579 5.592315 5.479775 6.335083 2.159555 6.613739 6.582389 2.167913 3.860929 5.129824 2.328167 4.475063 3.079798 3.995578 6.048390 5.277662 4.327521 0.000000 5.439287 2.413989 2.849916 7.076358 4.446803 2.187262 3.935878 3.541506 2.854833 4.065602 4.082162 4.628036 4.962842 2.641027 1.100643 4.085028 5.881849 5.488184 3.728079 4.891945 3.443580 3.703215 4.712717 4.354767 3.663568 3.503755 3.611001 5.246337 5.472474 5.699207 0.000000 5.594050 3.794324 3.472572 7.596460 5.739925 2.203394 4.383638 2.774539 3.553632 4.126722 3.029961 4.059815 5.727506 2.689012 1.104727 3.022776 6.371165 4.166810 3.036418 6.037522 4.940584 5.429899 4.897075 3.845776 4.339601 3.709373 2.351953 4.566338 4.938048 6.482259 1.790241 0.000000 4.087941 2.972131 4.147103 6.045881 5.232155 2.233003 3.249190 2.987917 2.873549 2.734877 2.854341 3.158039 4.365549 3.462855 1.101360 3.973404 4.859049 4.311062 4.219031 4.551899 4.340902 4.895276 4.030289 3.819409 3.929041 2.046073 2.267056 3.582066 4.156643 5.283639 1.778011 1.787342 0.000000 6.567544 5.881208 4.552768 8.441905 6.890490 3.476770 5.260188 2.300568 4.733603 5.287933 2.964988 4.357235 6.805161 3.384145 4.219534 1.094613 7.312128 2.760480 2.182947 7.826592 6.756413 7.800109 4.914250 2.700437 4.853397 5.671725 3.385783 5.057528 4.473389 7.139594 5.074117 3.794319 4.802529 0.000000 5.052682 6.428902 6.374969 6.921378 7.616654 4.343998 4.726604 2.797061 5.077642 4.259807 2.206553 2.843437 6.074918 5.136974 5.056835 3.175433 5.994920 1.107176 4.527129 7.359102 7.516929 8.740455 4.170232 2.681651 5.378474 4.932420 3.091313 3.242945 2.539272 6.453796 6.120742 4.945234 5.053432 2.802150 0.000000 4.873397 6.785894 7.103545 6.999862 8.396809 4.836033 5.169112 3.531666 5.651440 4.182247 2.193784 2.672121 6.438995 5.867507 5.019018 4.096411 6.103726 1.105121 5.404117 7.535620 8.056778 9.114099 4.928027 3.821175 6.247732 4.570259 2.547820 2.451365 2.849699 7.060036 6.116896 4.797551 4.719371 3.820305 1.783714 0.000000 5.896696 6.592418 6.144468 8.023197 8.077007 4.288582 5.458699 2.914966 5.458123 4.838175 2.214202 3.492238 6.937181 4.894628 4.554798 2.808027 6.981437 1.104102 4.087675 7.987948 7.760745 8.774608 5.200622 3.420029 5.923024 5.156580 2.471678 3.714762 3.731930 7.483677 5.614880 4.071256 4.643582 2.280108 1.791622 1.779044 0.000000 7.810227 5.385195 2.840166 9.453831 5.964132 3.501253 5.880531 3.469747 4.702114 6.377950 4.735863 6.019745 7.300089 2.270100 4.178159 2.206503 8.260763 5.169731 1.092332 7.974855 5.837628 6.600776 5.777684 3.934481 4.577219 6.543616 4.868210 6.878783 6.294117 7.538088 4.494974 3.812125 5.180989 2.653355 5.302340 6.225886 4.737592 0.000000 3.288954 2.749119 5.786385 3.640141 4.124404 4.463350 2.896738 5.431962 3.348418 3.152799 5.516340 4.684103 2.222490 5.643749 4.399726 6.776467 2.869886 6.981014 6.882005 1.102969 3.436667 3.951711 3.924746 5.513372 4.061520 2.783106 5.528203 5.119167 5.193373 3.099930 4.294840 5.463408 3.866340 7.713139 7.311435 7.262774 7.720810 7.868587 0.000000 3.644306 3.998750 6.962496 2.776373 4.517267 5.734451 3.583554 6.524399 4.359836 4.080688 6.645324 5.570916 2.174204 6.861405 5.991523 7.914817 2.575321 7.986537 8.072412 1.104741 4.266973 4.900910 4.304478 6.321635 4.743193 4.093073 6.874857 6.006050 5.771444 2.551770 5.943181 7.068631 5.505458 8.807743 8.116445 8.234742 8.846401 9.055601 1.793081 0.000000 4.310693 2.611808 5.450198 4.079330 2.821227 4.724214 3.149288 5.796939 3.279750 4.121115 6.293465 5.581450 2.204752 5.567039 5.091471 7.004843 3.445022 7.730824 6.901640 1.099528 2.539134 3.239980 3.937433 5.654489 3.507887 4.095450 6.500870 6.257388 5.851112 2.440683 4.849646 6.195261 4.907789 7.996886 7.867459 8.196068 8.446118 7.794591 1.788681 1.779838 0.000000 7.353470 3.317261 4.572707 7.558224 2.660459 5.488208 5.552603 6.982124 4.594437 6.614709 7.925428 7.845814 5.369142 5.431413 5.618963 7.620673 6.783640 9.396265 6.889361 4.481874 2.151374 1.099980 6.285962 7.112075 4.540121 6.336537 7.900784 8.640906 8.287190 5.473198 4.799595 6.514135 5.965574 8.710973 9.640647 10.093802 9.769906 7.409863 4.538955 5.155259 3.499848 0.000000 6.337896 2.515732 4.427233 6.885988 3.281957 4.718557 4.846495 6.247237 4.000594 5.549336 6.917288 6.809251 4.794453 5.011611 4.431469 7.032943 6.019717 8.447648 6.475785 3.781169 2.165471 1.101774 5.788831 6.577984 4.389182 5.030956 6.710866 7.459139 7.437403 5.258906 3.568297 5.347671 4.577052 8.118029 8.861183 9.023962 8.829205 7.137709 3.416451 4.550059 3.129149 1.811197 0.000000 7.270233 2.819556 3.252829 8.009614 3.017905 4.471138 5.343542 6.028955 4.071561 6.229453 7.009711 7.243749 5.649798 4.184409 4.382813 6.451773 7.030175 8.443732 5.598197 5.011675 2.128005 1.105735 6.093031 6.387610 4.180878 5.847718 6.842116 8.033546 7.817183 5.954965 3.438569 5.110406 4.932978 7.532801 8.803070 9.187685 8.652067 6.042377 4.802743 5.912626 4.257752 1.792505 1.785448 0.000000 C17H22O5 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 0 284.1788999999998 AuxInfo=1/0/N:18,20,22,15,16,19,12,11,13,21,8,10,14,7,9,17,6,5,3,4,2,1/CRV:5.3,6.3,10.3,13.3,16.3,18.1,19.1,20.1/rA:44OOO1O1O1CCCCCCCCC3CC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s6s7;s1s7;s8;s10s11;s7;s3s6;s6;s8;s1s4s13;s11;s14s16;s13;s2s5;s21;s7;s8;s9;s10;s11;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;s19;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3351797 0.2929378 0.1737210 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= 15576 NPrTT= 79134 LenC2= 14148 LenP2D= 45589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.21D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 258 258 258 258 258 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1035.30983135009 -1035.45387139473 -0.144040044643 -1035.50765416141 -0.053782766679 -1034.96096458010 0.546689581312 -1035.77216897946 -0.811204399366 -1035.80337725328 -0.031208273814 -1035.80590625176 -0.002528998481 -1035.80614756470 -0.000241312948 -1035.80619707475 -0.000049510048 -1035.80620623939 -0.000009164638 -1035.80598927944 0.000216959948 -1035.80598983211 -0.000000552666 -1035.80598974074 0.000000091368 -1035.80599042693 -0.000000686191 -1035.80599047193 -0.000000045002 -1035.80599047233 -0.000000000398 -1035.80599047270 -0.000000000371 -1035.80599047275 -0.000000000052 -1035.80599047278 -0.000000000026 -1035.80599047 19 1.030854684833e+03 -6.376120045716e+03 2.330092973312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135249. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 3.39D+02 1.04D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.81D+02 3.44D+00. 132 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 4.07D-01 4.60D-02. 132 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.39D-04 8.48D-04. 81 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.52D-08 7.54D-06. 6 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.16D-12 6.95D-08. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 7.17D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 618 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.142 5.649 216.542 -1.328 1.958 139.892 320.479 6.673 396.791 -15.285 -4.399 278.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5553.300S 2018-02-16T12:02:49.000+01:00 -18.80652 -18.80528 -18.76667 -18.76525 -18.75990 -10.03527 -10.02610 -9.99654 -9.98011 -9.97732 -9.94779 -9.94558 -9.94094 -9.93975 -9.93582 -9.93274 -9.92987 -9.91741 -9.90901 -9.90666 -9.90519 -9.89751 -1.01056 -1.00561 -0.96052 -0.94042 -0.93585 -0.81464 -0.76651 -0.74962 -0.72580 -0.69819 -0.69099 -0.66261 -0.64186 -0.62377 -0.60333 -0.59319 -0.56305 -0.54630 -0.51718 -0.51429 -0.50339 -0.48063 -0.47010 -0.45344 -0.44616 -0.44021 -0.43126 -0.42525 -0.41625 -0.41369 -0.40248 -0.39581 -0.39085 -0.38564 -0.38010 -0.37810 -0.37175 -0.36689 -0.36144 -0.35998 -0.35445 -0.34900 -0.34549 -0.34098 -0.33875 -0.33323 -0.32138 -0.31919 -0.31526 -0.31000 -0.30772 -0.30215 -0.30154 -0.28774 -0.26018 -0.25743 -0.25315 -0.23411 -0.22406 -0.20946 -0.10800 -0.05182 -0.04527 -0.01095 0.02668 0.03865 0.05158 0.06162 0.07086 0.07742 0.08458 0.08911 0.09407 0.10006 0.10707 0.11208 0.11880 0.11931 0.12195 0.12406 0.12661 0.13006 0.13885 0.14047 0.14384 0.14935 0.15270 0.15651 0.16050 0.16736 0.16905 0.17336 0.17519 0.18031 0.18197 0.18752 0.19285 0.19556 0.20367 0.21151 0.21838 0.22268 0.23436 0.24204 0.24765 0.24917 0.25989 0.26566 0.26959 0.27666 0.28230 0.29034 0.29295 0.29936 0.31158 0.31682 0.31703 0.31982 0.32932 0.33874 0.34451 0.35259 0.35405 0.35679 0.36551 0.37401 0.37627 0.38267 0.38696 0.39500 0.39627 0.41287 0.41414 0.41881 0.42466 0.44457 0.45018 0.45197 0.45529 0.47098 0.47313 0.47516 0.48576 0.49262 0.50284 0.50827 0.51285 0.52274 0.54569 0.56020 0.56394 0.58761 0.58813 0.59895 0.61656 0.63373 0.65263 0.66559 0.67151 0.68813 0.71068 0.72539 0.74924 0.76497 0.77443 0.79731 0.80869 0.81323 0.82020 0.83369 0.84123 0.85748 0.87317 0.88169 0.88981 0.90043 0.90875 0.92489 0.93653 0.95414 0.96231 0.97202 0.98877 1.00683 1.01115 1.02723 1.03625 1.04112 1.05980 1.06886 1.07085 1.07918 1.08412 1.09958 1.11707 1.12981 1.13730 1.14837 1.16106 1.17606 1.18096 1.20153 1.20685 1.23098 1.25202 1.27256 1.27750 1.31518 1.33519 1.35159 1.36953 1.40490 1.47017 1.56487 1.59614 1.67891 1.69668 1.73330 1.80760 1.82464 22.34863 22.39331 22.43864 22.50155 22.50872 22.53834 22.56701 22.60524 22.61270 22.62421 22.64007 22.64969 22.66233 22.68557 22.69445 22.70044 22.74223 41.52376 41.53048 41.55197 41.55782 41.56923 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 O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.219037 -0.282450 -0.192439 -0.198323 -0.236073 0.166705 -0.115375 -0.189736 -0.141470 -0.124418 -0.045799 -0.470779 -0.245611 0.086175 -0.783605 -0.187300 0.153541 -0.754298 -0.353854 -0.708874 0.313398 -0.772302 0.215052 0.222733 0.263419 0.245173 0.247948 0.236233 0.211786 0.266913 0.270688 0.224486 0.228298 0.255358 0.216889 0.230259 0.221456 0.267397 0.227099 0.245370 0.246679 0.245038 0.244555 0.269098 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 O O O O O C C C C C C C C C C C C C C C C C -0.219037 -0.282450 -0.192439 -0.198323 -0.236073 0.166705 0.099677 0.032997 0.121949 0.120755 0.202149 -0.022760 0.021302 0.086175 -0.060133 0.068058 0.153541 -0.085695 -0.086457 0.010273 0.313398 -0.013611 0.00000 -2.14534043e+00 -4.87588047e-01 7.83840530e-01 2.07141543e+02 5.64889783e+00 2.16541952e+02 -1.32838002e+00 1.95780371e+00 1.39892476e+02 -17.5202 -14.8168 -8.6509 0.0004 0.0007 0.0008 2.0440 43.9036 60.9679 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.2383 43.8767 60.9554 68.3003 75.2375 94.4453 112.0389 132.7840 151.4926 170.0514 193.6342 200.1470 222.7402 224.8641 237.6256 242.9413 247.6079 256.4414 281.8059 292.5517 300.0244 304.7759 327.7451 347.2642 371.0784 417.7449 421.7313 453.4251 477.0045 516.9359 535.3198 551.6244 593.5031 637.5848 644.3940 662.8561 680.0200 692.6536 702.7635 724.9794 749.8504 764.8231 793.5379 830.2500 847.3803 868.5708 882.7545 902.2930 910.1193 937.1559 938.7664 965.5813 969.8331 974.3427 996.0719 1000.5167 1024.0707 1037.6857 1045.5963 1054.3017 1060.2587 1074.1096 1082.5803 1105.8965 1124.1533 1134.9480 1144.8695 1146.0056 1157.2212 1169.4102 1179.8725 1195.2522 1203.2651 1243.1338 1260.6796 1270.2690 1277.5513 1295.1711 1306.6351 1312.5226 1317.3333 1325.3088 1330.2672 1340.1908 1350.4214 1353.7159 1376.0214 1381.1523 1388.7784 1392.1734 1393.6301 1452.5358 1453.5037 1460.9637 1466.5155 1471.9821 1477.4634 1484.7382 1488.5728 1490.9672 1585.7393 1624.2608 1658.8905 1700.3860 2911.9838 2949.4846 2970.5964 2976.1449 3001.2644 3001.6857 3002.1796 3003.6583 3013.4504 3027.0664 3047.6440 3050.6361 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