Gaussian 09 GINC-KIMIK2076 CBGUSER 000066432 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:17,22,12,15,20,13,18,9,11,10,8,19,16,21,14,6,5,4,7,3,1,2/CRV:5.3,7.3,12.3,13.3,14.3,15.3/rA:50OOCCCCCCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s3;s5;s6;s13;s14s15;s12;s14;s16;s18;s2s19s20;s2;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s1;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17093.inp" -scrdir="/scratch/" chk=000066432.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066432 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 17 18 18 19 19 20 20 22 22 22 7 44 21 22 4 7 8 12 5 9 23 6 13 24 10 14 25 11 26 10 27 28 11 29 30 31 32 33 34 17 35 36 15 37 38 16 18 16 39 40 19 41 42 43 20 45 21 46 21 47 48 49 50 1.4144 0.9722 1.3602 1.4271 1.5419 1.5406 1.5335 1.5503 1.5285 1.5261 1.1029 1.5589 1.5298 1.0975 1.5526 1.5263 1.1012 1.5414 1.0974 1.5409 1.0997 1.0906 1.5397 1.0948 1.0956 1.0965 1.0963 1.0959 1.0958 1.5083 1.0955 1.0944 1.5257 1.0956 1.0977 1.4124 1.4061 1.5093 1.0976 1.0968 1.4061 1.0967 1.0882 1.0972 1.3966 1.0859 1.3917 1.0882 1.3888 1.0848 1.0953 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 7 21 4 4 4 7 7 8 3 3 3 5 5 9 4 4 4 6 6 13 5 5 5 10 10 14 1 1 1 3 3 11 3 3 3 10 10 27 4 4 4 11 11 29 6 6 6 8 8 31 7 7 7 9 9 33 3 3 3 17 17 35 5 5 5 15 15 37 6 6 16 13 13 13 16 16 39 14 14 15 12 12 12 41 41 42 14 14 20 16 16 21 18 18 21 2 2 19 2 2 2 48 48 49 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 44 22 7 8 12 8 12 12 5 9 23 9 23 23 6 13 24 13 24 24 10 14 25 14 25 25 3 11 26 11 26 26 10 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 17 35 36 35 36 36 15 37 38 37 38 38 16 18 18 16 39 40 39 40 40 15 19 19 41 42 43 42 43 43 20 45 45 21 46 46 21 47 47 19 20 20 48 49 50 49 50 50 107.4847 117.107 99.297 108.1306 114.7918 114.8703 110.3274 109.2715 112.1739 103.4614 108.6114 119.3476 106.8218 105.9325 108.6616 112.587 109.5943 108.9658 109.6511 107.3488 111.211 111.2487 107.541 115.0822 106.2522 104.9044 113.0673 111.7745 107.9025 103.9915 110.5698 109.5002 111.8446 108.4655 115.2594 107.0275 109.611 104.0268 104.0005 111.9817 111.5962 111.2323 110.4824 107.5853 113.5748 109.9532 109.9464 110.0592 106.8885 106.1122 106.2333 112.0857 110.0308 110.792 110.8581 106.8965 110.5625 112.212 110.9274 109.23 108.209 105.5058 109.8272 111.28 110.0559 108.803 109.9085 106.9139 120.5098 121.1603 118.1943 114.0272 108.9723 108.6011 107.8109 109.7977 107.4293 122.3492 119.8763 117.7321 110.1509 118.4918 108.9383 107.2301 104.7967 106.3388 121.2906 121.125 117.5828 120.8412 119.7899 119.3687 120.1017 116.0725 123.8253 120.1696 120.1788 119.6508 111.5424 107.1786 111.5306 106.9889 112.2578 106.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 44 44 44 22 22 21 21 21 7 7 7 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 13 13 13 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 14 14 14 25 25 25 5 5 10 10 25 25 1 1 1 3 3 3 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 3 3 3 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 6 6 18 18 6 6 16 16 13 13 39 39 40 40 14 14 15 15 14 14 45 45 16 16 46 46 18 18 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 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 8 8 8 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 21 21 22 22 22 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 11 26 19 20 48 49 50 5 9 23 5 9 23 5 9 23 1 11 26 1 11 26 1 11 26 10 27 28 10 27 28 10 27 28 17 35 36 17 35 36 17 35 36 6 13 24 6 13 24 6 13 24 11 29 30 11 29 30 11 29 30 10 14 25 10 14 25 10 14 25 15 37 38 15 37 38 15 37 38 8 31 32 8 31 32 8 31 32 16 18 16 18 16 18 9 33 34 9 33 34 9 33 34 6 31 32 6 31 32 6 31 32 7 33 34 7 33 34 7 33 34 41 42 43 41 42 43 41 42 43 16 39 40 16 39 40 16 39 40 15 19 15 19 20 45 20 45 14 19 14 19 14 19 21 46 21 46 21 47 21 47 2 20 2 20 2 19 2 19 174.4498 57.5076 -62.9425 -179.6662 0.0052 -63.1204 -179.9177 63.2863 177.4642 47.5413 -64.6959 -62.4014 167.6758 55.4385 59.8603 -70.0625 177.7002 -163.2662 -41.8245 75.624 81.6817 -156.8765 -39.4281 -42.3511 79.0907 -163.4609 55.7312 -62.0742 -178.1848 165.5567 47.7512 -68.3594 -69.8535 172.341 56.2304 179.6975 57.479 -60.2514 68.5432 -53.6753 -171.4058 -58.6601 179.1214 61.391 61.4827 -177.7181 -58.3188 -177.3492 -56.5499 62.8494 -57.416 63.3833 -177.2174 -34.7976 -155.0058 84.3172 -160.2345 79.5572 -41.1198 79.3825 -40.8258 -161.5028 -53.7371 176.5601 62.2083 -176.7438 53.5535 -60.7983 66.029 -63.6738 -178.0256 174.2097 53.6706 -64.6606 -65.1654 174.2954 55.9642 53.5136 -67.0255 174.6432 50.3372 -73.4799 170.0433 177.9903 54.1733 -62.3035 -66.399 169.784 53.3072 -23.5932 160.7171 -151.2273 33.0829 92.3914 -83.2984 143.746 22.6056 -96.1967 21.4462 -99.6941 141.5036 -96.7414 142.1183 23.3159 -51.853 71.9063 -173.2834 66.8095 -169.4311 -54.6208 179.0328 -57.2079 57.6024 8.1249 130.0925 -111.3937 128.8379 -109.1946 9.3193 -111.7474 10.2202 128.7341 -105.3111 18.6188 140.2626 18.6391 142.569 -95.7872 133.0205 -103.0497 18.5942 45.019 -75.4712 167.7917 167.0455 46.5552 -70.1819 -76.1992 163.3106 46.5735 4.0573 -178.3652 179.8726 -2.5499 177.9265 -1.6005 2.1397 -177.3873 -14.7201 167.653 106.4176 -71.2093 -136.8373 45.5358 1.5177 -178.6446 179.2057 -0.9567 -0.6422 179.6122 178.9009 -0.8446 179.6954 0.0223 -0.1429 -179.816 179.8597 -0.4672 -0.4155 179.2577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88956 LenC2= 15527 LenP2D= 49239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.55D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00267 0.00386 0.00493 0.00548 0.00616 0.00653 0.01044 0.01168 0.01258 0.01333 0.01522 0.01562 0.01711 0.02068 0.02079 0.02097 0.02182 0.02187 0.02218 0.02220 0.02287 0.02447 0.03036 0.03295 0.03484 0.03604 0.03697 0.03906 0.03964 0.04397 0.04646 0.04703 0.04744 0.04825 0.04957 0.04961 0.05061 0.05189 0.05321 0.05415 0.05497 0.05606 0.05682 0.05752 0.05837 0.05853 0.05985 0.06165 0.06891 0.07070 0.07197 0.07767 0.07926 0.08020 0.08234 0.08296 0.08790 0.09125 0.09550 0.09994 0.10023 0.10679 0.11057 0.11585 0.11679 0.12667 0.13707 0.14300 0.15064 0.15614 0.15805 0.15989 0.15999 0.16001 0.16004 0.16015 0.16176 0.16289 0.16439 0.16947 0.18111 0.18886 0.19512 0.20906 0.21679 0.22333 0.23386 0.23992 0.24439 0.24544 0.24760 0.26479 0.26768 0.26969 0.27210 0.27516 0.28053 0.28207 0.28760 0.29043 0.29141 0.29708 0.29868 0.30799 0.31450 0.33170 0.33443 0.33533 0.33759 0.33801 0.33940 0.33949 0.33973 0.34017 0.34045 0.34081 0.34093 0.34139 0.34151 0.34165 0.34205 0.34208 0.34217 0.34235 0.34281 0.34314 0.34338 0.34560 0.34898 0.35024 0.35304 0.35365 0.36537 0.38951 0.40400 0.41421 0.43207 0.44181 0.45817 0.46862 0.47614 0.52848 0.53259 RFO step: Lambda=-8.19562204D-07. 1 2 3 0.00129406 0.00000182 0.00000000 0.00000400 0.00000365 0.00000365 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 2.78079 1.87119 2.65930 2.76411 2.96594 2.93730 2.92029 2.96227 2.90892 2.93363 2.10969 2.95017 2.91740 2.10024 2.94050 2.90575 2.10979 2.96134 2.10621 2.93331 2.10033 2.08774 2.96214 2.08681 2.09109 2.09363 2.09077 2.08993 2.08955 2.92334 2.09090 2.09159 2.91602 2.09126 2.09734 2.70336 2.67577 2.88800 2.09826 2.09222 2.66708 2.08166 2.08953 2.09114 2.66909 2.06895 2.66968 2.07129 2.67342 2.06755 2.09393 2.07894 2.09390 1.89590 2.04632 1.71538 1.87688 1.95735 2.01150 1.93182 1.95706 1.98007 1.81784 1.84812 2.09169 1.84967 1.86038 1.89697 1.98078 1.90983 1.90366 1.89723 1.87385 1.95072 1.94413 1.84093 1.99629 1.85077 1.86958 1.96004 1.97915 1.90183 1.83010 1.88349 1.90588 1.94009 1.89810 1.94169 1.89920 1.92289 1.85949 1.80677 1.95794 1.93147 1.95865 1.93826 1.87194 1.95991 1.90917 1.91928 1.92476 1.88910 1.85884 1.84509 1.90014 1.94550 1.94358 1.95359 1.87624 2.02138 1.89661 1.91005 1.88674 1.89215 1.84924 1.92300 1.93158 1.90475 1.91021 1.92465 1.86900 2.11115 2.11640 2.05474 1.98023 1.89616 1.92946 1.89128 1.91152 1.85017 2.12786 2.09158 2.06350 1.93009 1.95258 1.91960 1.89489 1.89344 1.87135 2.14158 2.08590 2.05571 2.11861 2.10179 2.06279 2.07324 2.08869 2.12126 2.01734 2.17921 2.08663 1.94500 1.83654 1.94523 1.91358 1.90869 1.91353 -3.10298 1.10939 -1.01716 3.14116 -0.00262 -1.06718 -3.13992 1.07047 3.13769 0.83425 -1.12416 -1.05330 2.92645 0.96804 1.10610 -1.19734 3.12743 -2.89987 -0.74327 1.28683 1.39517 -2.73142 -0.70132 -0.84860 1.30800 -2.94509 0.99606 -1.09445 -3.13721 2.88849 0.79797 -1.24478 -1.16351 3.02916 0.98641 -2.91636 1.24004 -0.77180 1.47033 -0.65645 -2.66829 -0.80253 -2.92931 1.34203 1.01837 3.13967 -1.05107 -3.10424 -0.98293 1.10951 -1.00205 1.11925 -3.07149 -0.60316 -2.71859 1.47467 -2.83996 1.32780 -0.76213 1.34640 -0.76903 -2.85896 -0.93274 3.09324 1.07075 -3.10053 0.92545 -1.09704 1.14462 -1.11258 -3.13507 3.02339 0.90832 -1.14417 -1.14224 3.02588 0.97339 0.91061 -1.20446 3.02624 0.93676 -1.20617 3.04139 -3.11687 1.02338 -1.01223 -1.06066 3.07959 1.04397 -0.40431 2.78403 -2.63722 0.55112 1.60051 -1.49433 2.54085 0.45104 -1.61575 0.39655 -1.69325 2.52314 -1.61805 2.57533 0.50853 -0.97794 1.15617 -3.09991 1.11192 -3.03715 -1.01005 -3.13861 -1.00449 1.02261 0.12721 2.18821 -1.99416 2.24216 -1.98002 0.12079 -1.94594 0.11506 2.21588 -0.94829 1.16626 -3.03923 1.18373 -2.98490 -0.90720 -3.10225 -0.98770 1.08999 0.79412 -1.31049 2.94933 2.92189 0.81728 -1.20608 -1.30960 2.86898 0.84562 0.07108 -3.09494 -3.11566 0.00150 3.09730 -0.04346 0.00099 -3.13976 -0.26484 2.90080 1.84252 -1.27502 -2.42985 0.73580 -0.00247 3.13910 3.11558 -0.02603 -0.00252 3.14098 3.13824 -0.00144 3.14044 0.00092 -0.00113 -3.14066 -3.13778 0.00154 0.00187 3.14119 0.00007 -0.00005 0.00027 0.00020 0.00014 -0.00003 -0.00007 0.00001 -0.00007 -0.00007 -0.00002 0.00001 0.00001 -0.00004 0.00004 -0.00002 0.00000 -0.00001 -0.00005 -0.00006 0.00003 -0.00001 0.00007 0.00002 -0.00004 0.00003 -0.00001 -0.00004 0.00001 -0.00014 -0.00001 0.00001 -0.00007 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00002 -0.00004 0.00001 -0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00004 0.00003 -0.00002 0.00002 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00008 0.00005 0.00006 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00011 0.00006 -0.00002 0.00002 0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00004 -0.00006 0.00003 0.00003 -0.00004 -0.00001 -0.00003 0.00001 0.00006 0.00001 -0.00006 -0.00009 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 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0.00006 0.00018 0.00000 -0.00003 0.00004 -0.00013 -0.00003 -0.00003 -0.00016 -0.00027 -0.00007 -0.00005 0.00020 -0.00002 -0.00006 0.00004 -0.00010 -0.00014 -0.00004 -0.00029 -0.00006 0.00003 -0.00030 -0.00004 0.00000 0.00012 -0.00002 -0.00004 -0.00002 0.00000 -0.00005 -0.00002 0.00005 -0.00022 -0.00004 -0.00001 -0.00006 -0.00001 -0.00011 -0.00008 -0.00010 -0.00006 -0.00010 -0.00018 -0.00022 0.00012 -0.00043 0.00037 -0.00006 -0.00022 0.00021 0.00007 0.00017 -0.00029 0.00042 -0.00020 -0.00029 -0.00002 -0.00033 0.00037 -0.00006 -0.00020 0.00024 -0.00035 -0.00008 -0.00012 0.00031 0.00002 0.00023 -0.00040 0.00021 -0.00048 0.00023 0.00079 -0.00028 -0.00043 -0.00022 0.00012 0.00045 0.00008 0.00004 0.00030 0.00025 -0.00018 0.00004 -0.00024 -0.00016 -0.00013 0.00003 0.00001 -0.00025 0.00022 0.00014 -0.00010 0.00047 -0.00027 -0.00030 -0.00001 0.00021 -0.00018 -0.00013 0.00061 -0.00076 0.00007 0.00044 0.00019 -0.00007 -0.00014 0.00006 0.00003 -0.00007 -0.00011 0.00010 0.00001 0.00010 0.00023 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-0.00048 -0.00052 -0.00018 -0.00022 -0.00053 -0.00057 0.00030 0.00047 0.00007 0.00051 0.00068 0.00029 -0.00038 -0.00022 -0.00061 -0.00156 -0.00180 -0.00164 -0.00181 -0.00205 -0.00189 -0.00146 -0.00170 -0.00154 -0.00086 -0.00051 -0.00046 -0.00035 -0.00001 0.00004 -0.00070 -0.00036 -0.00030 -0.00095 -0.00167 -0.00153 -0.00184 -0.00256 -0.00242 -0.00168 -0.00241 -0.00226 -0.00064 -0.00071 -0.00070 -0.00056 -0.00063 -0.00062 -0.00060 -0.00067 -0.00066 -0.00003 0.00003 0.00002 0.00008 -0.00006 0.00002 -0.00010 -0.00003 0.00062 0.00057 0.00090 0.00084 0.00071 0.00066 0.00000 -0.00005 0.00006 0.00001 0.00005 0.00000 -0.00003 -0.00007 -0.00020 -0.00006 -0.00015 -0.00001 0.00019 0.00004 0.00023 0.00008 2.78103 1.87117 2.65999 2.76475 2.96665 2.93694 2.92012 2.96237 2.90858 2.93331 2.10975 2.95035 2.91740 2.10020 2.94054 2.90562 2.10977 2.96131 2.10605 2.93304 2.10026 2.08769 2.96234 2.08679 2.09104 2.09367 2.09066 2.08979 2.08951 2.92305 2.09084 2.09161 2.91572 2.09122 2.09734 2.70348 2.67574 2.88796 2.09824 2.09222 2.66703 2.08164 2.08959 2.09092 2.66905 2.06893 2.66962 2.07127 2.67330 2.06747 2.09383 2.07888 2.09379 1.89572 2.04610 1.71550 1.87645 1.95772 2.01144 1.93161 1.95727 1.98014 1.81801 1.84783 2.09211 1.84947 1.86010 1.89695 1.98045 1.91020 1.90360 1.89703 1.87409 1.95037 1.94405 1.84081 1.99660 1.85079 1.86981 1.95964 1.97936 1.90135 1.83033 1.88428 1.90560 1.93965 1.89787 1.94181 1.89965 1.92296 1.85953 1.80708 1.95819 1.93128 1.95868 1.93802 1.87177 1.95978 1.90919 1.91929 1.92450 1.88932 1.85898 1.84499 1.90061 1.94523 1.94328 1.95358 1.87645 2.02120 1.89648 1.91066 1.88598 1.89222 1.84968 1.92319 1.93152 1.90460 1.91028 1.92467 1.86892 2.11103 2.11650 2.05475 1.98033 1.89639 1.92937 1.89116 1.91147 1.85010 2.12795 2.09152 2.06347 1.92942 1.95275 1.91952 1.89459 1.89429 1.87142 2.14164 2.08582 2.05572 2.11854 2.10209 2.06256 2.07308 2.08881 2.12129 2.01701 2.17933 2.08684 1.94476 1.83630 1.94505 1.91379 1.90897 1.91370 -3.10824 1.10396 -1.02202 3.14110 -0.00282 -1.06716 -3.13987 1.07055 3.13757 0.83339 -1.12466 -1.05357 2.92543 0.96737 1.10603 -1.19815 3.12698 -2.89981 -0.74304 1.28721 1.39567 -2.73074 -0.70049 -0.84814 1.30863 -2.94430 0.99698 -1.09368 -3.13641 2.88927 0.79861 -1.24413 -1.16289 3.02963 0.98690 -2.91436 1.24328 -0.76935 1.47212 -0.65343 -2.66606 -0.80065 -2.92620 1.34436 1.01822 3.13921 -1.05118 -3.10368 -0.98269 1.11011 -1.00176 1.11923 -3.07116 -0.60201 -2.71781 1.47562 -2.83940 1.32799 -0.76177 1.34718 -0.76862 -2.85837 -0.93279 3.09314 1.07048 -3.10012 0.92580 -1.09686 1.14489 -1.11237 -3.13503 3.02385 0.90863 -1.14364 -1.14206 3.02590 0.97363 0.91065 -1.20458 3.02634 0.93769 -1.20485 3.04252 -3.11610 1.02455 -1.01126 -1.05943 3.08122 1.04540 -0.40479 2.78351 -2.63740 0.55090 1.59999 -1.49490 2.54115 0.45151 -1.61568 0.39707 -1.69257 2.52342 -1.61843 2.57511 0.50792 -0.97950 1.15438 -3.10155 1.11011 -3.03920 -1.01194 -3.14006 -1.00619 1.02107 0.12635 2.18769 -1.99462 2.24181 -1.98003 0.12084 -1.94664 0.11470 2.21557 -0.94924 1.16459 -3.04076 1.18190 -2.98746 -0.90962 -3.10393 -0.99011 1.08773 0.79348 -1.31121 2.94863 2.92133 0.81664 -1.20671 -1.31019 2.86831 0.84496 0.07105 -3.09491 -3.11564 0.00158 3.09723 -0.04344 0.00089 -3.13979 -0.26422 2.90137 1.84342 -1.27417 -2.42914 0.73645 -0.00247 3.13905 3.11564 -0.02602 -0.00248 3.14098 3.13821 -0.00151 3.14025 0.00086 -0.00128 -3.14067 -3.13760 0.00158 0.00209 3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000031 0.009170 0.001294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.694244e-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 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 17 18 18 19 19 20 20 22 22 22 7 44 21 22 4 7 8 12 5 9 23 6 13 24 10 14 25 11 26 10 27 28 11 29 30 31 32 33 34 17 35 36 15 37 38 16 18 16 39 40 19 41 42 43 20 45 21 46 21 47 48 49 50 1.4715 0.9902 1.4072 1.4627 1.5695 1.5544 1.5453 1.5676 1.5393 1.5524 1.1164 1.5612 1.5438 1.1114 1.556 1.5377 1.1165 1.5671 1.1146 1.5522 1.1114 1.1048 1.5675 1.1043 1.1066 1.1079 1.1064 1.1059 1.1057 1.547 1.1065 1.1068 1.5431 1.1066 1.1099 1.4306 1.416 1.5283 1.1104 1.1072 1.4114 1.1016 1.1057 1.1066 1.4124 1.0948 1.4127 1.0961 1.4147 1.0941 1.1081 1.1001 1.108 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 7 21 4 4 4 7 7 8 3 3 3 5 5 9 4 4 4 6 6 13 5 5 5 10 10 14 1 1 1 3 3 11 3 3 3 10 10 27 4 4 4 11 11 29 6 6 6 8 8 31 7 7 7 9 9 33 3 3 3 17 17 35 5 5 5 15 15 37 6 6 16 13 13 13 16 16 39 14 14 15 12 12 12 41 41 42 14 14 20 16 16 21 18 18 21 2 2 19 2 2 2 48 48 49 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 44 22 7 8 12 8 12 12 5 9 23 9 23 23 6 13 24 13 24 24 10 14 25 14 25 25 3 11 26 11 26 26 10 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 17 35 36 35 36 36 15 37 38 37 38 38 16 18 18 16 39 40 39 40 40 15 19 19 41 42 43 42 43 43 20 45 45 21 46 46 21 47 47 19 20 20 48 49 50 49 50 50 108.6271 117.2455 98.2841 107.5372 112.1478 115.2504 110.6853 112.1313 113.4496 104.1544 105.8896 119.8451 105.9782 106.5921 108.6884 113.4904 109.4252 109.0718 108.7033 107.3636 111.7679 111.3905 105.4773 114.3791 106.0414 107.1191 112.3023 113.3972 108.9668 104.8571 107.9162 109.1987 111.1587 108.7529 111.2507 108.8159 110.1732 106.5409 103.5204 112.1817 110.665 112.2221 111.054 107.2542 112.2948 109.3873 109.9667 110.2805 108.2374 106.5037 105.7159 108.87 111.4689 111.3589 111.9325 107.5006 115.8164 108.6678 109.4378 108.1025 108.4121 105.9537 110.1801 110.6714 109.134 109.4472 110.2742 107.0856 120.9598 121.2607 117.7277 113.4591 108.6419 110.55 108.3622 109.5219 106.0072 121.9173 119.8386 118.2299 110.586 111.8744 109.9852 108.5691 108.4862 107.2203 122.7034 119.5134 117.7832 121.3872 120.4238 118.189 118.7879 119.6729 121.5391 115.5852 124.8597 119.555 111.4403 105.2263 111.4536 109.6402 109.36 109.637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 44 44 44 22 22 21 21 21 7 7 7 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 13 13 13 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 14 14 14 25 25 25 5 5 10 10 25 25 1 1 1 3 3 3 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 3 3 3 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 6 6 18 18 6 6 16 16 13 13 39 39 40 40 14 14 15 15 14 14 45 45 16 16 46 46 18 18 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 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 8 8 8 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 7 7 7 21 21 22 22 22 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 11 26 19 20 48 49 50 5 9 23 5 9 23 5 9 23 1 11 26 1 11 26 1 11 26 10 27 28 10 27 28 10 27 28 17 35 36 17 35 36 17 35 36 6 13 24 6 13 24 6 13 24 11 29 30 11 29 30 11 29 30 10 14 25 10 14 25 10 14 25 15 37 38 15 37 38 15 37 38 8 31 32 8 31 32 8 31 32 16 18 16 18 16 18 9 33 34 9 33 34 9 33 34 6 31 32 6 31 32 6 31 32 7 33 34 7 33 34 7 33 34 41 42 43 41 42 43 41 42 43 16 39 40 16 39 40 16 39 40 15 19 15 19 20 45 20 45 14 19 14 19 14 19 21 46 21 46 21 47 21 47 2 20 2 20 2 19 2 -177.7877 63.5631 -58.279 179.9753 -0.1504 -61.1451 -179.9042 61.3336 179.7764 47.7992 -64.4097 -60.3494 167.6734 55.4645 63.3748 -68.6024 179.1886 -166.1502 -42.5864 73.7297 79.9372 -156.4989 -40.1828 -48.6211 74.9428 -168.7411 57.0702 -62.7077 -179.7488 165.4981 45.7203 -71.3208 -66.664 173.5581 56.517 -167.0953 71.0491 -44.2211 84.2439 -37.6116 -152.8819 -45.9813 -167.8369 76.8929 58.3483 179.89 -60.2219 -177.8596 -56.3179 63.5702 -57.4132 64.1286 -175.9833 -34.5583 -155.7635 84.4926 -162.7176 76.0772 -43.6667 77.143 -44.0622 -163.8061 -53.4419 177.2298 61.3496 -177.6475 53.0242 -62.856 65.5821 -63.7462 -179.6265 173.2273 52.0431 -65.5559 -65.4455 173.3704 55.7713 52.1738 -69.0103 173.3906 53.6726 -69.1085 174.2591 -178.5832 58.6356 -57.9968 -60.7714 176.4475 59.8151 -23.1654 159.5131 -151.1018 31.5768 91.7027 -85.6188 145.5799 25.8429 -92.5757 22.7208 -97.0162 144.5652 -92.7075 147.5555 29.1369 -56.0321 66.2439 -177.612 63.7083 -174.0157 -57.8716 -179.8289 -57.5529 58.5912 7.2886 125.375 -114.257 128.4665 -113.4471 6.9209 -111.494 6.5924 126.9604 -54.3332 66.8218 -174.1352 67.823 -171.022 -51.979 -177.746 -56.591 62.452 45.4995 -75.0858 168.9843 167.4117 46.8264 -69.1034 -75.0344 164.3803 48.4505 4.0727 -177.3272 -178.5139 0.0862 177.4619 -2.49 0.0568 -179.8952 -15.1744 166.2038 105.5687 -73.053 -139.2201 42.1582 -0.1417 179.8573 178.5097 -1.4914 -0.1447 179.9647 179.8081 -0.0826 179.9341 0.0526 -0.0649 -179.9464 -179.7816 0.0881 0.1069 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:17,22,12,15,20,13,18,9,11,10,8,19,16,21,14,6,5,4,7,3,1,2/CRV:5.3,7.3,12.3,13.3,14.3,15.3/rA:50OOCCCCCCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s3;s5;s6;s13;s14s15;s12;s14;s16;s18;s2s19s20;s2;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s1;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.966091 0.000000 2.466060 8.537753 0.000000 3.646248 7.928941 1.541909 0.000000 4.944690 6.452485 2.548093 1.528495 0.000000 5.421298 5.709230 3.002472 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6.487310 3.007737 7.456358 5.710443 4.337014 1.415956 3.859912 2.436459 6.249642 0.000000 9.168643 2.386051 6.655916 5.814536 4.301347 3.874435 8.025972 6.387751 6.825481 5.021953 8.184163 6.869408 3.855622 2.459187 2.523495 1.411358 7.792279 2.791745 0.000000 9.083887 2.501509 6.707913 6.349300 5.020401 3.888987 8.158010 5.922714 7.690430 4.398293 8.758442 6.958408 5.222465 2.482123 4.372696 2.845730 7.467560 1.412419 2.443128 0.000000 9.745953 1.407243 7.272080 6.658436 5.191068 4.396006 8.707600 6.734693 7.832218 5.243619 9.076885 7.466223 5.021670 2.859137 3.840721 2.462648 8.165960 2.433278 1.412732 1.414711 0.000000 11.922120 1.462705 9.513042 9.038670 7.598625 6.671215 10.978757 8.802944 10.256388 7.268399 11.456357 9.628853 7.466689 5.164263 6.237179 4.911293 10.115516 4.299698 3.721357 2.888857 2.450410 0.000000 3.987796 8.217089 2.160824 1.116399 2.135885 2.671530 2.549186 2.647579 2.155486 3.190645 2.783694 3.529924 2.809253 4.087763 4.240469 4.657199 4.781702 5.204911 6.052179 6.497077 6.853729 9.206519 0.000000 5.216525 6.462957 2.844569 2.177773 1.111397 2.187510 4.165415 3.417422 2.974205 2.856887 4.181556 2.797705 2.154690 2.822582 2.671360 3.027970 4.088242 4.031903 4.303368 5.076927 5.183495 7.535384 3.067029 0.000000 5.620361 6.191603 3.352077 2.704243 2.148010 1.116454 4.414658 2.779991 4.166046 2.151245 5.009116 4.423662 2.727725 2.149774 3.439851 3.081029 5.386187 3.028497 4.316609 4.298431 4.818705 7.036908 2.374105 3.072389 0.000000 2.115130 10.222070 2.173507 2.668824 4.101755 4.429806 1.114559 2.710846 3.015911 4.105838 2.201518 3.511849 5.087560 5.966484 6.492335 6.790173 4.252689 6.831195 8.180250 8.224653 8.821816 11.068372 2.358572 4.702622 4.206001 0.000000 3.566354 8.423130 2.174345 2.747069 3.396326 2.844813 2.756984 1.111446 4.049251 2.181200 4.020603 3.531206 4.582171 4.264464 5.640405 5.411576 4.044825 4.800784 6.677649 6.205007 7.025488 9.084615 2.404380 4.070061 2.583918 2.383751 0.000000 3.145050 8.785479 2.201420 3.497418 4.037038 3.535888 2.985859 1.104782 4.643870 2.193806 4.416526 2.819921 5.500397 4.785241 6.371918 6.017396 2.667077 5.103514 7.205963 6.472363 7.412819 9.327760 3.675225 4.267724 3.781184 3.137408 1.776240 0.000000 4.634877 9.298402 3.425931 2.218987 3.107035 4.438341 3.323452 4.631902 1.104293 5.140383 2.232894 4.128026 3.108284 5.568280 4.552926 5.602016 5.612203 6.903635 6.937011 8.037895 8.047158 10.495563 2.419406 3.570526 4.434419 3.573370 4.667154 5.535698 0.000000 4.213916 9.050110 2.915341 2.201568 2.862388 4.318509 3.192686 4.340984 1.106559 4.741105 2.219858 2.907105 3.363663 5.371676 4.516348 5.452526 4.398242 6.645584 6.755025 7.762487 7.805229 10.208039 3.075651 2.745697 4.736519 3.929350 4.791458 5.089375 1.780122 0.000000 4.945736 6.535612 2.858423 3.404852 2.894381 2.189348 4.363638 2.197514 4.716854 1.107900 5.251944 2.833710 4.293680 2.841848 4.617664 4.001684 3.120440 3.135915 5.032005 4.390094 5.203867 7.143153 3.944166 2.727665 3.076547 4.749870 3.102785 2.523614 5.547462 4.793033 0.000000 5.421116 6.508758 3.498667 3.919930 3.535218 2.195703 4.761321 2.169899 5.437592 1.106386 5.869907 4.123697 4.717457 2.845459 5.110402 4.261466 4.355267 2.752646 5.218959 4.096696 5.167855 6.952680 3.963278 3.874542 2.477660 4.736086 2.475688 2.497971 6.101893 5.826138 1.774248 0.000000 2.582780 11.012805 3.022287 3.253172 4.559393 5.654884 2.190862 4.497574 2.223267 5.540176 1.105943 3.108344 5.378662 7.002388 6.688248 7.422370 4.094798 8.109608 8.789684 9.387098 9.687628 12.046729 3.793267 4.595660 5.895391 3.051591 4.831367 4.878370 2.940417 2.370790 5.668291 6.519033 0.000000 3.088930 11.138986 3.384341 3.177134 4.645423 5.632359 2.224135 4.614727 2.230359 5.741159 1.105744 4.182242 5.191743 7.053625 6.683492 7.466010 5.268070 8.202660 8.866494 9.505544 9.797948 12.196398 3.172680 5.076984 5.531023 2.396304 4.530575 5.169634 2.401336 3.007883 6.188959 6.607794 1.783610 0.000000 2.870220 9.542737 2.189025 2.922260 3.663488 4.564016 2.627373 3.514435 2.752616 4.166007 2.648007 1.106457 4.880597 5.715860 5.832422 6.251061 2.163567 6.650809 7.518183 7.863854 8.246029 10.465925 3.888861 3.257030 5.193767 3.709304 4.330169 3.766457 3.832677 2.406001 3.898324 5.188517 2.325244 3.737339 0.000000 4.002423 7.878320 2.199334 2.723352 2.699989 3.322848 3.475731 2.966752 3.287497 2.941615 3.804562 1.106819 4.066083 4.216636 4.680776 4.807113 2.167890 5.052774 5.984920 6.196093 6.599213 8.750281 3.752149 2.023081 4.209236 4.328459 3.960195 3.357915 4.286159 2.940798 2.409449 3.974316 3.861337 4.889832 1.767063 0.000000 6.342665 7.070165 4.268962 2.785593 2.194141 3.501439 4.986231 5.039550 2.824639 4.757041 4.375563 4.736021 1.106647 3.984736 2.177817 3.501425 6.239920 5.399949 4.684729 6.249100 5.943913 8.374390 3.121566 2.558492 3.701174 5.235153 5.211540 6.082089 2.504863 2.835864 5.045051 5.644821 4.989660 4.822296 4.789613 4.292813 0.000000 6.515995 6.443989 4.312041 2.867712 2.176794 2.716870 5.086093 4.572274 3.583308 4.164185 4.906989 5.205261 1.109863 3.180700 2.190849 2.954174 6.575560 4.495188 4.169871 5.391214 5.251264 7.640997 2.644743 3.073885 2.444992 4.998508 4.448490 5.673887 3.292699 4.025254 4.770793 4.795534 5.772137 5.243387 5.559953 4.854278 1.782742 0.000000 7.699795 5.148703 5.338205 4.243080 2.886119 3.630463 6.515420 5.768522 4.698290 4.870031 6.204589 5.342060 2.170111 3.195596 1.110351 2.153511 6.598647 4.390924 2.893636 4.817072 4.199005 6.499870 4.797020 2.590704 4.258486 6.904568 6.204170 6.692853 4.745672 4.353402 4.785608 5.617872 6.641940 6.894685 5.619498 4.462054 2.414607 3.083965 0.000000 8.455067 4.930821 6.077382 4.755598 3.492334 3.941873 7.115837 6.325751 5.295388 5.442985 6.813335 6.482658 2.192334 3.395449 1.107155 2.166155 7.796742 4.545330 2.700898 4.843992 4.079793 6.333003 4.919349 3.736447 4.133635 7.245721 6.468597 7.353625 5.042989 5.260326 5.675560 6.009711 7.459053 7.292453 6.812110 5.754986 2.585101 2.468238 1.771063 0.000000 2.349197 10.388625 2.864637 4.370534 5.142720 5.331716 3.108957 3.241885 4.763663 4.203680 4.128464 2.192012 6.623499 6.525659 7.520206 7.488290 1.101569 7.027417 8.691191 8.305068 9.064285 11.024329 4.994507 4.910386 5.860111 3.920322 4.073684 2.677238 5.842843 4.803900 3.915610 4.841194 3.932573 5.029689 2.557422 3.089759 6.842096 7.106311 7.477297 8.569402 0.000000 3.753013 8.889489 2.980324 4.320127 4.559242 4.400884 3.964992 2.804528 5.140934 3.110633 5.018261 2.211411 6.091602 5.314369 6.685310 6.359526 1.105733 5.593608 7.417941 6.781453 7.613625 9.419095 4.998476 4.203776 5.119108 4.650081 3.850347 2.267107 6.203306 5.103131 2.503637 3.638316 5.033531 6.016292 3.097324 2.509652 6.533283 6.638273 6.640216 7.777626 1.792168 0.000000 3.848555 9.813658 3.576745 4.786369 5.140267 5.469119 4.265226 4.090743 5.099700 4.493223 4.883409 2.188099 6.563778 6.364510 7.174711 7.143265 1.106586 6.855443 8.209471 7.968121 8.589003 10.466948 5.675021 4.537918 6.270556 5.225038 5.128893 3.744731 6.197222 4.760130 3.801502 5.231272 4.517304 5.929353 2.447125 2.519657 6.735671 7.281651 6.889724 8.259467 1.791928 1.780915 0.000000 0.990194 12.006026 3.361340 4.371103 5.799175 6.277085 2.019083 4.128002 4.189481 5.611874 2.748789 3.840820 6.929600 7.777465 8.272631 8.612967 4.003396 8.570571 9.992607 9.964104 10.609819 12.812895 4.495647 6.039016 6.314726 2.360970 4.217466 3.995364 4.925012 4.720207 5.902055 6.268359 2.738048 2.958187 3.644735 4.924412 6.896188 7.072388 8.446340 9.117190 3.205209 4.711733 4.710540 0.000000 7.359624 4.645865 5.190270 5.201832 4.240956 2.777319 6.578935 4.104189 6.698482 2.660374 7.465115 5.602113 4.978029 2.175083 4.755301 3.434141 5.919836 1.094839 3.886413 2.152955 3.414440 4.939000 5.275935 4.449090 3.136530 6.578030 4.363230 4.509026 7.213952 6.938236 2.850757 2.050100 8.116689 8.213838 6.629539 5.094469 6.037754 5.072814 5.285467 5.501068 6.606209 5.139424 6.594394 8.229183 0.000000 9.917834 2.556262 7.413168 6.439549 4.932342 4.762181 8.730089 7.297061 7.273782 5.995484 8.720445 7.576522 4.212897 3.457102 2.719228 2.181755 8.584975 3.887655 1.096078 3.425431 2.158733 4.015208 6.698006 4.882167 5.170123 8.911611 7.582279 8.156047 7.271216 7.124517 5.980666 6.268563 9.294767 9.364475 8.116872 6.657016 4.856736 4.550889 2.911223 2.533155 9.503347 8.293134 8.937960 10.715953 4.982189 0.000000 9.730839 2.800184 7.452192 7.241973 5.985708 4.747331 8.899005 6.518149 8.633752 5.009028 9.617572 7.678352 6.281788 3.461515 5.466731 3.939573 8.014050 2.173019 3.445970 1.094102 2.194937 2.595140 7.360942 6.028885 5.106780 8.937409 6.786268 6.932100 9.027427 8.724045 4.963654 4.510426 10.237245 10.375087 8.638772 6.954840 7.320526 6.411679 5.888201 5.919240 8.824195 7.219619 8.502047 10.620420 2.464453 4.341072 0.000000 11.691503 2.133584 9.350523 9.041436 7.628630 6.671788 10.858146 8.608732 10.279943 7.059343 11.409848 9.330760 7.698997 5.215736 6.520705 5.142156 9.670321 4.226408 4.089165 2.873894 2.773735 1.108060 9.298345 7.452577 7.161701 11.018007 8.993643 9.026106 10.630339 10.178857 6.795883 6.722707 11.931825 12.218492 10.195705 8.443784 8.610727 7.977540 6.677136 6.783931 10.596927 8.920811 9.954045 12.615357 4.732455 4.512738 2.386715 0.000000 12.949842 2.048174 10.518974 9.983868 8.512720 7.670686 11.983854 9.861741 11.143648 8.327669 12.395890 10.600137 8.266926 6.145368 6.948348 5.734995 11.113461 5.366320 4.434132 3.962503 3.329929 1.100127 10.162257 8.419471 8.030570 12.086093 10.145154 10.404369 11.336204 11.053747 8.181195 8.042603 12.973210 13.127823 11.399760 9.686461 9.117592 8.447929 7.149587 6.924280 12.045622 10.439212 11.421076 13.839862 6.035963 4.487296 3.688819 1.804861 0.000000 11.925863 2.133735 9.556846 9.102729 7.736984 6.655524 10.973979 8.714189 10.402914 7.217738 11.542018 9.827009 7.628209 5.216018 6.531645 5.143483 10.294405 4.226009 4.090500 2.874723 2.775271 1.108043 9.146317 7.816081 6.868452 10.957467 8.878606 9.225204 10.621759 10.470248 7.231759 6.766517 12.205906 12.229200 10.716298 9.031991 8.602793 7.655830 6.958018 6.610383 11.134172 9.552318 10.745158 12.789120 4.730561 4.513906 2.387020 1.808198 1.804812 0.000000 0.7116556 0.1320765 0.1193351 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= 264 264 266 266 266 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 17766 NPrTT= 88956 LenC2= 15470 LenP2D= 48892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.12D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 264 264 265 266 266 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -927.617434459222 -927.748318288671 -0.130883829449 -928.069776620434 -0.321458331763 -928.077982685810 -0.008206065375 -928.087369027828 -0.009386342018 -928.088852260849 -0.001483233021 -928.088907496067 -0.000055235218 -928.088915282326 -0.000007786259 -928.088861575827 0.000053706499 -928.088870409348 -0.000008833522 -928.088869864567 0.000000544781 -928.088870579363 -0.000000714796 -928.088870590287 -0.000000010924 -928.088870590786 -0.000000000499 -928.088870590902 -0.000000000116 -928.088870590880 0.000000000022 -928.088870591 16 9.246527266245e+02 -5.949280855393e+03 2.202295289645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250490 IEndB= 250490 NGot= 402653184 MDV= 402495787 LenX= 402495787 LenY= 402419170 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.62242621e-01 -1.15906980e-01 -5.25183337e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014976472 0.026059114 0.010473951 -0.025512483 -0.024508730 0.013656981 0.001163848 0.009693235 -0.005762837 -0.007303740 0.000813630 0.006874466 0.000284309 -0.002373639 -0.011936732 0.002993596 0.002242802 0.006999136 -0.011332273 -0.011631437 0.003209634 -0.008079612 -0.006758674 -0.011490458 -0.000167370 -0.010687660 0.002703398 -0.002996554 -0.000232491 0.000427836 0.004449425 -0.011095002 -0.005535252 -0.004324071 -0.006743996 -0.011661419 -0.000680992 0.001335322 0.002358771 0.009225177 0.004798286 -0.003740267 0.000295128 -0.003361961 -0.001999208 -0.005584580 -0.001377735 0.003790149 0.010926515 0.019718243 0.033427727 0.002852837 -0.002131757 0.001101213 0.002611566 -0.010646065 0.002139729 0.014665132 0.020605156 -0.010748076 0.007908308 0.008195792 -0.003977220 -0.018536408 0.004123286 0.002264958 -0.000571889 0.002976011 -0.007906078 -0.000592735 0.002923657 0.007458636 0.005628747 -0.004223627 -0.008139743 -0.006718783 -0.002316545 -0.011557936 0.001876982 -0.003917498 -0.008176542 0.004182111 0.006019113 0.005392673 -0.002056060 -0.006489122 -0.000946246 -0.002777285 -0.001589557 0.006287108 -0.002145733 0.001464333 0.007067441 -0.004981194 0.004315216 -0.003697360 0.003675404 0.004675785 0.004933565 0.004778509 -0.004774433 -0.003938209 0.003158913 -0.006384371 0.000971896 -0.007987291 -0.002863741 -0.001553889 0.005010530 -0.004646080 0.002624589 0.000632542 -0.000210831 -0.007681161 0.000320520 -0.002946633 0.007397982 -0.005745736 -0.005172092 0.000902047 0.005234955 0.001883218 -0.003256618 0.000318603 -0.001347314 -0.007266690 -0.004657776 0.006870258 0.005159577 0.016911565 -0.001787928 -0.003248237 0.004915849 0.004323443 -0.001389071 -0.003238489 -0.004147988 0.001595100 -0.006542942 0.002158991 0.000405775 0.004424484 0.008283203 0.000435153 -0.003810733 -0.004903002 0.002466544 0.002922704 0.005791818 -0.006916787 0.033427727 0.007862856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -928.116885302131 -928.116913414408 -0.000028112277 -928.116914025537 -0.000000611129 -928.116916725250 -0.000002699713 -928.116955555551 -0.000038830301 -928.116961276644 -0.000005721094 -928.116960909341 0.000000367304 -928.116961360875 -0.000000451534 -928.116961367232 -0.000000006357 -928.116961367629 -0.000000000397 -928.116961367726 -0.000000000098 -928.116961367741 -0.000000000015 -928.116961368 12 9.232481149713e+02 -5.898000028335e+03 2.177490726762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250490 IEndB= 250490 NGot= 402653184 MDV= 402495787 LenX= 402495787 LenY= 402419170 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783185 -18.753309 -9.952182 -9.944819 -9.940699 -9.903395 -9.897630 -9.897151 -9.896413 -9.895228 -9.893562 -9.891770 -9.891493 -9.891023 -9.889435 -9.888034 -9.887497 -9.886470 -9.883870 -9.880137 -9.877828 -9.860741 -0.958242 -0.920301 -0.783570 -0.767627 -0.729089 -0.708208 -0.685649 -0.674191 -0.662591 -0.642385 -0.631374 -0.617245 -0.602405 -0.562501 -0.546613 -0.543527 -0.534422 -0.511549 -0.501678 -0.488112 -0.462249 -0.458989 -0.448069 -0.428172 -0.425204 -0.412066 -0.405463 -0.401260 -0.395133 -0.383551 -0.381094 -0.375045 -0.366654 -0.364748 -0.361575 -0.351514 -0.343468 -0.337044 -0.331794 -0.330207 -0.320202 -0.315425 -0.310666 -0.304522 -0.300361 -0.297196 -0.292259 -0.286245 -0.283967 -0.275887 -0.271079 -0.267545 -0.260191 -0.255107 -0.250358 -0.241133 -0.231764 -0.210583 -0.207572 -0.178779 -0.028819 -0.013127 0.037716 0.051029 0.076519 0.081393 0.087037 0.092043 0.097437 0.099549 0.105150 0.107608 0.112089 0.119118 0.123045 0.128866 0.136448 0.141369 0.143767 0.145887 0.152725 0.154216 0.155706 0.164162 0.165913 0.168068 0.173211 0.175509 0.179142 0.181285 0.183887 0.188430 0.196237 0.198141 0.201156 0.203609 0.206248 0.212824 0.218720 0.221114 0.224680 0.233482 0.236244 0.238248 0.240747 0.249487 0.255528 0.260619 0.267333 0.272251 0.279500 0.285419 0.288762 0.293077 0.298810 0.302442 0.305675 0.308570 0.321329 0.324507 0.326414 0.332772 0.337442 0.346038 0.353594 0.356234 0.369600 0.372753 0.384296 0.386277 0.390650 0.394598 0.400961 0.405790 0.412802 0.417660 0.421121 0.424219 0.434582 0.437129 0.443502 0.446338 0.450349 0.453696 0.459932 0.468035 0.475715 0.480378 0.488429 0.497660 0.511228 0.521192 0.537065 0.542283 0.547506 0.562937 0.576014 0.578197 0.581219 0.585590 0.608667 0.619960 0.625290 0.634447 0.640642 0.656172 0.666469 0.695022 0.704704 0.730355 0.739785 0.752014 0.764262 0.780335 0.790767 0.807437 0.815808 0.822294 0.860600 0.873296 0.883381 0.886772 0.922086 0.925971 0.935453 0.938788 0.952675 0.971683 0.975708 0.986580 0.989371 1.005686 1.026637 1.033945 1.038790 1.048584 1.051599 1.061378 1.078197 1.081479 1.093910 1.101191 1.106227 1.114533 1.124680 1.126815 1.138146 1.148249 1.162628 1.185949 1.193177 1.224765 1.229509 1.246864 1.251836 1.260622 1.273930 1.293249 1.300846 1.321999 1.337444 1.365006 1.409417 1.445974 1.457339 1.476014 1.502156 1.553926 1.635052 1.653065 1.800655 1.826480 22.342112 22.492229 22.518778 22.558510 22.589113 22.601087 22.616735 22.620806 22.635882 22.660138 22.672646 22.704133 22.709064 22.716973 22.723179 22.744758 22.751227 22.770510 22.776479 22.820191 41.568085 41.569389 29.116559 29.117762 15.956504 15.958370 15.959357 15.954550 15.958010 15.957462 15.953786 15.954142 15.953967 15.956609 15.957108 15.956362 15.957280 15.957435 15.952889 15.956871 15.957131 15.956650 15.957566 15.956952 2.538326 2.528252 1.354467 1.436804 1.442478 1.364203 1.449445 1.620189 1.474374 1.472584 1.545054 1.509097 1.634921 1.431362 1.328882 1.385485 1.456734 1.467513 1.429243 1.394269 1.326011 1.291013 1.325430 1.131475 1.162860 1.264512 1.148860 1.234095 1.025233 1.144133 1.160514 1.229422 1.224859 1.119370 1.200299 1.204579 1.332148 1.222856 1.090281 1.140399 1.350380 1.422274 1.207034 1.394930 1.323724 1.406890 1.212781 1.412784 1.408755 1.308220 1.664777 1.499590 1.463898 1.397199 1.440782 1.567495 1.517928 2.185510 1.186152 1.647602 1.353183 1.618998 1.409182 1.880106 1.167706 1.104791 1.149010 1.134774 1.229405 1.345504 1.436671 1.202843 1.176084 1.251068 1.206640 1.360640 1.307007 1.248576 1.223533 1.243077 1.242612 1.311890 1.185208 1.468926 1.219144 1.508718 1.185501 1.280678 1.227525 1.222538 1.182054 1.346378 1.248798 1.613482 1.293322 1.337929 1.541466 1.520666 1.376628 1.276605 1.401283 1.318878 1.265252 1.278430 1.490752 1.460312 1.595772 1.357559 1.494182 1.512084 1.361711 1.611990 1.597431 1.452398 1.578945 1.831735 1.568608 1.666602 1.614001 1.657251 1.768825 1.553482 1.531998 1.619457 2.106386 1.654667 1.639725 1.819176 1.654868 1.846557 2.284415 1.958281 2.103213 1.777618 2.225739 2.109667 2.098236 1.917902 1.996786 2.065802 2.140915 1.954495 2.137672 2.338615 1.997842 2.014367 1.971257 2.109448 2.129957 2.307381 1.962164 1.785537 1.957220 2.027802 2.163767 2.031834 2.005627 2.058856 2.048447 2.079538 2.377961 1.949511 2.229471 2.644472 2.556979 2.302686 2.138014 2.076099 2.156756 2.034747 2.481223 2.400576 2.227458 2.312398 2.533863 2.605500 2.453935 2.449572 2.388092 2.792738 2.734130 2.820315 2.660667 2.768647 2.942383 2.926217 2.952825 2.937259 2.829671 3.016229 2.976349 2.971549 2.944858 2.796975 2.769341 2.952069 2.554064 2.773974 2.814604 2.796646 2.759843 2.749287 2.819323 2.929908 2.778390 2.714973 2.873843 2.770771 2.767990 2.798394 2.797685 2.870204 2.723541 2.799581 2.819782 2.850893 2.945978 2.831061 2.738241 2.906590 2.821570 2.904328 2.952753 3.018307 2.968797 2.987336 2.966329 3.081585 3.323890 3.301008 5.335038 4.938708 57.410459 57.419968 57.390800 57.416149 57.408947 57.410442 57.401914 57.412602 57.412332 57.404319 57.402561 57.388768 57.372977 57.390284 57.396554 57.396143 57.393817 57.393848 57.395952 57.384601 105.841590 105.844690 9.232481149713D+02 PT8422.700S 2017-05-30T21:59:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.428258 -0.239684 0.421474 -0.175335 -0.107347 -0.180870 -0.225088 -0.551110 -0.589158 -0.496183 -0.478429 -0.537424 -0.537273 0.258438 -0.586649 0.304906 -0.698653 -0.416536 -0.550626 -0.444582 0.349678 -0.562689 0.233884 0.258310 0.216917 0.221311 0.195865 0.231094 0.214136 0.242749 0.234569 0.189465 0.231812 0.205236 0.235672 0.225770 0.227701 0.222924 0.228414 0.229505 0.232592 0.237276 0.193585 0.338549 0.228558 0.256751 0.247363 0.222180 0.248094 0.221114 0.00000 -9.90340 -9.89763 -9.89715 -9.89641 -9.89523 -9.89356 -9.89177 -9.89149 -9.89102 -9.88944 -9.88803 -9.88750 -9.88647 -9.88387 -9.88014 -9.87783 -9.86074 -0.95824 -0.92030 -0.78357 -0.76763 -0.72909 -0.70821 -0.68565 -0.67419 -0.66259 -0.64238 -0.63137 -0.61725 -0.60240 -0.56250 -0.54661 -0.54353 -0.53442 -0.51155 -0.50168 -0.48811 -0.46225 -0.45899 -0.44807 -0.42817 -0.42520 -0.41207 -0.40546 -0.40126 -0.39513 -0.38355 -0.38109 -0.37504 -0.36665 -0.36475 -0.36157 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0.57601 0.57820 0.58122 0.58559 0.60867 0.61996 0.62529 0.63445 0.64064 0.65617 0.66647 0.69502 0.70470 0.73035 0.73979 0.75201 0.76426 0.78033 0.79077 0.80744 0.81581 0.82229 0.86060 0.87330 0.88338 0.88677 0.92209 0.92597 0.93545 0.93879 0.95267 0.97168 0.97571 0.98658 0.98937 1.00569 1.02664 1.03395 1.03879 1.04858 1.05160 1.06138 1.07820 1.08148 1.09391 1.10119 1.10623 1.11453 1.12468 1.12681 1.13815 1.14825 1.16263 1.18595 1.19318 1.22477 1.22951 1.24686 1.25184 1.26062 1.27393 1.29325 1.30085 1.32200 1.33744 1.36501 1.40942 1.44597 1.45734 1.47601 1.50216 1.55393 1.63505 1.65307 1.80065 1.82648 22.34211 22.49223 22.51878 22.55851 22.58911 22.60109 22.61673 22.62081 22.63588 22.66014 22.67265 22.70413 22.70906 22.71697 22.72318 22.74476 22.75123 22.77051 22.77648 22.82019 41.56809 41.56939 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13234 0.85942 0.94390 0.91950 0.98126 1.17706 1.28056 0.22342 0.45311 0.48317 1.13233 0.85936 0.94503 0.90111 0.99521 1.13698 1.29708 0.20421 0.32641 0.47065 1.17437 0.81386 0.71962 0.52858 0.84955 0.86397 0.85791 -0.08385 -0.07599 -0.08389 1.17434 0.81390 0.71458 0.63153 0.87059 0.84947 0.89180 0.04454 0.03901 0.12939 1.17430 0.81397 0.71829 0.59225 0.86559 0.86279 0.89487 0.04237 0.01944 0.11835 1.17431 0.81394 0.71872 0.60256 0.85792 0.87057 0.89273 0.01078 0.08953 0.12509 1.17450 0.81389 0.73662 0.61297 0.80590 0.80031 0.91540 0.06784 0.06900 0.21700 1.17428 0.81410 0.71799 0.68642 0.86174 0.91101 0.88974 0.11121 0.20287 0.18792 1.17429 0.81418 0.71972 0.65593 0.84105 0.90077 0.91433 0.10070 0.19115 0.24035 1.17428 0.81414 0.71903 0.65668 0.86559 0.87465 0.91844 0.09761 0.13737 0.21664 1.17432 0.81416 0.72118 0.63315 0.87871 0.86272 0.90933 0.16520 0.12068 0.18164 1.17428 0.81415 0.72067 0.65609 0.92108 0.87699 0.85902 0.18000 0.11446 0.13907 1.17427 0.81415 0.71808 0.67157 0.86974 0.88747 0.90688 0.09258 0.15587 0.22145 1.17436 0.81377 0.74570 0.47607 0.89626 0.89783 0.79682 -0.04629 -0.14080 0.13434 1.17425 0.81414 0.72089 0.66712 0.88121 0.88548 0.91044 0.14642 0.17609 0.20410 1.17440 0.81381 0.75179 0.43840 0.91280 0.88817 0.77673 -0.15008 -0.07035 0.16254 1.17423 0.81431 0.72169 0.70850 0.93010 0.86266 0.91472 0.24987 0.14943 0.22383 1.17436 0.81395 0.74734 0.57856 0.91373 0.92303 0.78318 0.03002 0.15810 0.25592 1.17430 0.81398 0.74276 0.58463 0.92052 0.90820 0.81457 0.11788 0.21334 0.25549 1.17430 0.81407 0.74198 0.55007 0.91931 0.90391 0.81859 0.08309 0.13682 0.27292 1.17446 0.81397 0.77426 0.32750 0.75912 0.95022 0.82146 -0.03702 -0.07336 0.17111 1.17435 0.81432 0.74805 0.68455 0.87212 0.80460 0.95832 0.17417 0.11574 0.18993 0.51555 0.27129 0.51644 0.25353 0.51207 0.28726 0.51823 0.28149 0.51367 0.29908 0.51571 0.24697 0.51673 0.27555 0.51569 0.25200 0.51426 0.25754 0.51755 0.29690 0.51142 0.26407 0.51583 0.28246 0.51754 0.26625 0.51798 0.27765 0.51635 0.26456 0.51399 0.27173 0.51156 0.26612 0.51357 0.26064 0.50727 0.21869 0.51372 0.27734 0.51174 0.28596 0.49012 0.17286 0.51883 0.26121 0.51285 0.23382 0.51624 0.24630 0.51191 0.26928 0.51337 0.24458 0.51195 0.26983 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.453746 -0.268373 0.435878 -0.159161 -0.102220 -0.156144 -0.213438 -0.557284 -0.552465 -0.474425 -0.461085 -0.455813 -0.512048 0.251941 -0.580133 0.301779 -0.749351 -0.378207 -0.545666 -0.415064 0.318279 -0.536144 0.213169 0.230032 0.200676 0.200281 0.187248 0.237315 0.207720 0.232315 0.228200 0.185546 0.224507 0.201711 0.216210 0.204370 0.219091 0.214287 0.222316 0.225785 0.274040 0.208939 0.202292 0.337016 0.219957 0.253333 0.237456 0.218811 0.242049 0.218217 0.00000 2.11254678e-01 -1.32575913e-01 -5.21484189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5370 -0.3370 -1.3255 1.4693 -119.1839 -130.3249 -133.8310 -17.1033 -4.1960 -2.1758 8.5960 -2.5450 -6.0511 -17.1033 -4.1960 -2.1758 -53.1332 -14.5046 -2.6219 -47.7382 35.6133 -42.5543 4.3724 -5.9841 -3.2358 2.6095 -8145.3179 -1744.9782 -602.9137 -517.0532 -194.6167 32.9646 -17.8739 -23.8578 -3.6970 -1863.5047 -1712.8965 -395.5421 -19.3021 -14.4288 14.5307 0 -928.1169614 6.83E-9 6.394E-5 6.3909403,-1.8921227,-4.4988175,-12.7158547,-3.1195865,-1.6176741 C01 [X(C20H28O2)] 0.2112547 -0.1325759 -0.5214842 @ 0.000059507 0.000133616 -0.000125549 -0.000137627 -0.000224874 0.000085828 0.000092030 0.000146855 0.000061216 -0.000117520 -0.000182977 0.000009854 0.000119661 0.000020130 0.000037738 -0.000098918 0.000018231 -0.000048687 -0.000162019 -0.000093030 0.000006403 -0.000040512 -0.000015368 0.000041959 -0.000086953 0.000072252 -0.000019471 0.000091531 -0.000013094 0.000010740 0.000117116 0.000054724 -0.000033230 -0.000007079 0.000054767 0.000002043 -0.000080898 0.000000275 0.000016984 0.000023402 0.000027507 -0.000019193 0.000070428 -0.000001317 -0.000018678 0.000011024 -0.000035792 0.000016014 -0.000013841 -0.000070874 0.000017392 0.000018791 0.000006644 -0.000005059 -0.000021800 -0.000017537 0.000012021 -0.000090188 -0.000029886 0.000014369 0.000328824 0.000066828 -0.000068723 -0.000108998 0.000276967 -0.000077818 -0.000006817 -0.000015705 0.000027814 -0.000026809 0.000006645 -0.000040590 0.000009364 -0.000012015 0.000007294 0.000053319 0.000029660 0.000041818 0.000035636 -0.000021433 -0.000019973 -0.000015318 0.000002035 -0.000019459 0.000006250 -0.000021629 0.000000898 -0.000000184 -0.000024845 -0.000037588 0.000013887 0.000003339 0.000035947 0.000001190 -0.000006909 0.000006742 -0.000036026 -0.000013857 -0.000015523 0.000014302 0.000001772 0.000001543 0.000057496 0.000078538 -0.000002964 -0.000002046 0.000039794 0.000032945 0.000010334 0.000003160 0.000003804 0.000012366 -0.000005735 -0.000001798 -0.000016591 0.000001873 0.000001854 0.000011458 -0.000004597 -0.000005158 -0.000004056 -0.000054967 -0.000058624 -0.000002338 0.000032977 0.000002581 -0.000049554 -0.000007728 -0.000006359 -0.000027806 -0.000048987 0.000098340 -0.000002551 -0.000007607 -0.000002970 -0.000015532 0.000004745 0.000003023 0.000030659 -0.000003877 -0.000004897 -0.000002879 -0.000065578 0.000007115 -0.000008057 -0.000022792 0.000001870 -0.000005661 -0.000060327 0.000026163 272.21279999999985 AuxInfo=1/0/N:17,22,12,15,20,13,18,9,11,10,8,19,16,21,14,6,5,4,7,3,1,2/CRV:5.3,7.3,12.3,13.3,14.3,15.3/rA:50OOCCCCCCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s3;s5;s6;s13;s14s15;s12;s14;s16;s18;s2s19s20;s2;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s1;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000066432 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:17,22,12,15,20,13,18,9,11,10,8,19,16,21,14,6,5,4,7,3,1,2/CRV:5.3,7.3,12.3,13.3,14.3,15.3/rA:50OOCCCCCCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s3;s5;s6;s13;s14s15;s12;s14;s16;s18;s2s19s20;s2;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s1;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17907.inp" -scrdir="/scratch/" chk=000066432-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 000066432 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000330 0.000068 0.041295 0.007761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.327611e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1869.1442229370 276 640 276 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:17,22,12,15,20,13,18,9,11,10,8,19,16,21,14,6,5,4,7,3,1,2/CRV:5.3,7.3,12.3,13.3,14.3,15.3/rA:50OOCCCCCCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s3;s5;s6;s13;s14s15;s12;s14;s16;s18;s2s19s20;s2;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s1;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.136859 0.000000 2.513449 8.660659 0.000000 3.720542 8.018355 1.569510 0.000000 5.047166 6.527066 2.599185 1.539333 0.000000 5.471952 5.799145 3.020447 2.519290 1.561164 0.000000 1.471529 10.100660 1.554354 2.362705 3.807024 4.359805 0.000000 3.290304 8.133666 1.545350 2.512601 3.019463 2.581348 2.617902 0.000000 3.754806 9.132509 2.462717 1.552410 2.675443 3.985978 2.498695 3.821280 0.000000 4.727424 6.630474 2.555235 2.937492 2.580749 1.556044 3.959548 1.552241 4.418819 0.000000 2.540188 10.423573 2.474036 2.450476 3.898763 4.921856 1.567074 3.869228 1.567497 4.931055 0.000000 2.911158 8.790464 1.567565 2.603014 3.155049 3.739557 2.568001 2.582746 3.038300 3.131795 3.096826 0.000000 6.291470 6.224171 3.984935 2.578258 1.543821 2.528966 4.930748 4.435122 3.205000 3.926109 4.668764 4.572592 0.000000 6.940332 4.262640 4.465229 3.896930 2.559821 1.537658 5.866110 3.971428 5.223755 2.600175 6.329714 4.896723 2.926419 0.000000 7.553418 4.903235 5.127120 3.922545 2.531429 3.031070 6.275443 5.377143 4.595786 4.464003 6.082598 5.443230 1.543091 2.587243 0.000000 7.810184 3.703237 5.297876 4.405684 2.901993 2.583430 6.632874 5.125960 5.451839 3.880762 6.786345 5.614992 2.567945 1.430558 1.528266 0.000000 3.062578 9.459663 2.638646 4.003075 4.486355 4.690925 3.381332 3.031453 4.513983 3.624299 4.246616 1.546964 5.978863 5.742324 6.718812 6.643919 0.000000 7.700552 3.758976 5.348316 5.073229 3.866574 2.574689 6.779757 4.517509 6.487311 3.007737 7.456359 5.710443 4.337014 1.415956 3.859912 2.436459 6.249642 0.000000 9.168643 2.386051 6.655916 5.814536 4.301348 3.874434 8.025972 6.387750 6.825481 5.021953 8.184163 6.869408 3.855623 2.459186 2.523495 1.411358 7.792279 2.791744 0.000000 9.083887 2.501510 6.707913 6.349300 5.020401 3.888987 8.158010 5.922713 7.690430 4.398292 8.758442 6.958408 5.222465 2.482123 4.372696 2.845729 7.467559 1.412419 2.443128 0.000000 9.745953 1.407243 7.272080 6.658436 5.191068 4.396007 8.707601 6.734693 7.832219 5.243620 9.076886 7.466224 5.021671 2.859138 3.840721 2.462649 8.165961 2.433278 1.412732 1.414711 0.000000 11.922120 1.462704 9.513042 9.038670 7.598625 6.671215 10.978757 8.802944 10.256388 7.268399 11.456357 9.628853 7.466689 5.164263 6.237179 4.911293 10.115515 4.299698 3.721356 2.888857 2.450409 0.000000 3.987796 8.217089 2.160823 1.116399 2.135886 2.671530 2.549186 2.647580 2.155487 3.190645 2.783694 3.529924 2.809254 4.087763 4.240469 4.657199 4.781701 5.204911 6.052179 6.497077 6.853729 9.206519 0.000000 5.216525 6.462957 2.844570 2.177774 1.111396 2.187510 4.165416 3.417423 2.974205 2.856887 4.181556 2.797705 2.154690 2.822582 2.671360 3.027969 4.088242 4.031903 4.303368 5.076927 5.183496 7.535384 3.067029 0.000000 5.620361 6.191603 3.352076 2.704243 2.148010 1.116454 4.414658 2.779990 4.166046 2.151245 5.009116 4.423662 2.727725 2.149773 3.439850 3.081028 5.386186 3.028497 4.316608 4.298431 4.818705 7.036908 2.374105 3.072389 0.000000 2.115130 10.222071 2.173506 2.668824 4.101755 4.429806 1.114558 2.710846 3.015911 4.105838 2.201518 3.511849 5.087560 5.966484 6.492335 6.790173 4.252689 6.831196 8.180250 8.224653 8.821817 11.068372 2.358573 4.702623 4.206001 0.000000 3.566354 8.423131 2.174344 2.747068 3.396326 2.844813 2.756984 1.111446 4.049250 2.181201 4.020602 3.531206 4.582171 4.264464 5.640404 5.411575 4.044825 4.800785 6.677649 6.205007 7.025489 9.084615 2.404380 4.070061 2.583918 2.383751 0.000000 3.145051 8.785479 2.201420 3.497417 4.037038 3.535888 2.985860 1.104782 4.643870 2.193806 4.416527 2.819921 5.500398 4.785240 6.371917 6.017396 2.667076 5.103514 7.205962 6.472362 7.412819 9.327759 3.675225 4.267724 3.781184 3.137409 1.776240 0.000000 4.634877 9.298402 3.425931 2.218986 3.107034 4.438340 3.323452 4.631902 1.104293 5.140382 2.232894 4.128025 3.108283 5.568279 4.552925 5.602015 5.612202 6.903635 6.937011 8.037894 8.047157 10.495562 2.419405 3.570525 4.434418 3.573369 4.667153 5.535698 0.000000 4.213915 9.050111 2.915340 2.201568 2.862387 4.318508 3.192686 4.340984 1.106559 4.741104 2.219858 2.907105 3.363662 5.371675 4.516347 5.452526 4.398241 6.645583 6.755024 7.762486 7.805229 10.208038 3.075651 2.745696 4.736519 3.929349 4.791457 5.089375 1.780122 0.000000 4.945736 6.535613 2.858423 3.404851 2.894381 2.189348 4.363638 2.197514 4.716854 1.107900 5.251944 2.833710 4.293681 2.841848 4.617663 4.001684 3.120439 3.135915 5.032004 4.390093 5.203867 7.143154 3.944165 2.727665 3.076547 4.749870 3.102785 2.523613 5.547461 4.793032 0.000000 5.421116 6.508758 3.498667 3.919930 3.535219 2.195703 4.761322 2.169899 5.437592 1.106386 5.869908 4.123696 4.717458 2.845459 5.110401 4.261465 4.355266 2.752646 5.218958 4.096695 5.167855 6.952680 3.963278 3.874542 2.477660 4.736086 2.475689 2.497971 6.101893 5.826138 1.774247 0.000000 2.582780 11.012805 3.022287 3.253172 4.559393 5.654883 2.190862 4.497575 2.223267 5.540176 1.105944 3.108343 5.378661 7.002387 6.688247 7.422369 4.094798 8.109607 8.789684 9.387097 9.687628 12.046728 3.793267 4.595659 5.895391 3.051591 4.831367 4.878370 2.940417 2.370790 5.668291 6.519033 0.000000 3.088929 11.138986 3.384341 3.177134 4.645423 5.632359 2.224134 4.614727 2.230359 5.741159 1.105744 4.182242 5.191743 7.053624 6.683492 7.466010 5.268070 8.202660 8.866494 9.505544 9.797948 12.196398 3.172680 5.076984 5.531023 2.396303 4.530574 5.169634 2.401336 3.007883 6.188958 6.607794 1.783610 0.000000 2.870219 9.542737 2.189025 2.922260 3.663487 4.564016 2.627373 3.514436 2.752616 4.166007 2.648007 1.106457 4.880597 5.715860 5.832422 6.251061 2.163567 6.650809 7.518183 7.863853 8.246029 10.465925 3.888861 3.257031 5.193766 3.709304 4.330168 3.766457 3.832677 2.406000 3.898323 5.188517 2.325244 3.737339 0.000000 4.002423 7.878321 2.199334 2.723352 2.699989 3.322847 3.475731 2.966752 3.287497 2.941614 3.804562 1.106820 4.066083 4.216636 4.680776 4.807112 2.167890 5.052774 5.984920 6.196093 6.599214 8.750280 3.752149 2.023081 4.209236 4.328459 3.960195 3.357914 4.286159 2.940798 2.409449 3.974315 3.861337 4.889832 1.767063 0.000000 6.342665 7.070166 4.268962 2.785594 2.194141 3.501439 4.986231 5.039551 2.824639 4.757041 4.375563 4.736022 1.106647 3.984736 2.177818 3.501426 6.239920 5.399949 4.684729 6.249100 5.943914 8.374390 3.121566 2.558492 3.701175 5.235153 5.211540 6.082089 2.504862 2.835864 5.045051 5.644821 4.989660 4.822296 4.789613 4.292813 0.000000 6.515994 6.443990 4.312041 2.867712 2.176794 2.716870 5.086093 4.572274 3.583308 4.164185 4.906989 5.205261 1.109863 3.180700 2.190848 2.954174 6.575560 4.495188 4.169871 5.391214 5.251264 7.640997 2.644743 3.073885 2.444992 4.998508 4.448490 5.673887 3.292698 4.025254 4.770794 4.795534 5.772137 5.243387 5.559953 4.854278 1.782742 0.000000 7.699795 5.148703 5.338205 4.243080 2.886119 3.630463 6.515420 5.768522 4.698290 4.870030 6.204589 5.342060 2.170111 3.195596 1.110352 2.153511 6.598646 4.390924 2.893637 4.817072 4.199005 6.499870 4.797020 2.590704 4.258486 6.904568 6.204170 6.692852 4.745671 4.353401 4.785608 5.617872 6.641939 6.894685 5.619497 4.462054 2.414607 3.083965 0.000000 8.455067 4.930822 6.077382 4.755598 3.492334 3.941873 7.115837 6.325752 5.295388 5.442985 6.813335 6.482658 2.192334 3.395449 1.107155 2.166156 7.796742 4.545330 2.700898 4.843992 4.079794 6.333004 4.919349 3.736446 4.133635 7.245721 6.468597 7.353625 5.042988 5.260326 5.675560 6.009711 7.459052 7.292453 6.812110 5.754986 2.585101 2.468238 1.771064 0.000000 2.349197 10.388626 2.864638 4.370534 5.142720 5.331717 3.108957 3.241886 4.763663 4.203680 4.128464 2.192012 6.623500 6.525659 7.520206 7.488291 1.101570 7.027418 8.691191 8.305068 9.064286 11.024329 4.994507 4.910386 5.860111 3.920322 4.073684 2.677238 5.842843 4.803900 3.915610 4.841194 3.932574 5.029689 2.557423 3.089759 6.842096 7.106312 7.477297 8.569403 0.000000 3.753013 8.889489 2.980324 4.320126 4.559242 4.400884 3.964992 2.804528 5.140934 3.110632 5.018261 2.211411 6.091602 5.314369 6.685309 6.359525 1.105733 5.593608 7.417940 6.781453 7.613625 9.419095 4.998475 4.203776 5.119107 4.650080 3.850347 2.267107 6.203305 5.103131 2.503636 3.638315 5.033531 6.016291 3.097323 2.509651 6.533283 6.638273 6.640216 7.777626 1.792169 0.000000 3.848555 9.813658 3.576745 4.786369 5.140267 5.469119 4.265226 4.090744 5.099700 4.493223 4.883409 2.188099 6.563779 6.364510 7.174711 7.143265 1.106586 6.855443 8.209471 7.968121 8.589004 10.466948 5.675021 4.537918 6.270556 5.225038 5.128894 3.744731 6.197222 4.760129 3.801502 5.231272 4.517304 5.929353 2.447125 2.519658 6.735671 7.281651 6.889724 8.259467 1.791928 1.780915 0.000000 0.990193 12.006026 3.361340 4.371103 5.799174 6.277084 2.019083 4.128003 4.189481 5.611874 2.748789 3.840819 6.929600 7.777464 8.272631 8.612967 4.003396 8.570571 9.992607 9.964104 10.609819 12.812895 4.495647 6.039016 6.314726 2.360969 4.217465 3.995364 4.925012 4.720207 5.902055 6.268359 2.738048 2.958187 3.644734 4.924412 6.896188 7.072388 8.446340 9.117190 3.205208 4.711733 4.710540 0.000000 7.359624 4.645865 5.190270 5.201832 4.240956 2.777319 6.578935 4.104189 6.698482 2.660374 7.465115 5.602113 4.978029 2.175083 4.755300 3.434141 5.919837 1.094839 3.886412 2.152954 3.414440 4.939000 5.275934 4.449090 3.136529 6.578031 4.363231 4.509026 7.213951 6.938236 2.850757 2.050100 8.116689 8.213838 6.629539 5.094469 6.037754 5.072814 5.285466 5.501068 6.606210 5.139424 6.594394 8.229183 0.000000 9.917835 2.556263 7.413169 6.439550 4.932343 4.762181 8.730089 7.297062 7.273782 5.995484 8.720445 7.576523 4.212897 3.457103 2.719229 2.181756 8.584976 3.887655 1.096079 3.425432 2.158734 4.015208 6.698006 4.882167 5.170124 8.911612 7.582280 8.156047 7.271215 7.124517 5.980666 6.268564 9.294767 9.364476 8.116872 6.657017 4.856737 4.550890 2.911223 2.533156 9.503348 8.293134 8.937961 10.715953 4.982190 0.000000 9.730840 2.800184 7.452192 7.241973 5.985708 4.747331 8.899005 6.518149 8.633752 5.009028 9.617572 7.678352 6.281788 3.461515 5.466731 3.939573 8.014051 2.173019 3.445970 1.094102 2.194937 2.595140 7.360942 6.028886 5.106780 8.937410 6.786269 6.932099 9.027427 8.724044 4.963654 4.510426 10.237245 10.375087 8.638773 6.954840 7.320526 6.411679 5.888201 5.919240 8.824195 7.219619 8.502048 10.620421 2.464453 4.341072 0.000000 11.691502 2.133584 9.350523 9.041435 7.628630 6.671788 10.858146 8.608731 10.279943 7.059343 11.409848 9.330760 7.698997 5.215736 6.520705 5.142155 9.670321 4.226408 4.089164 2.873894 2.773735 1.108060 9.298345 7.452577 7.161701 11.018007 8.993643 9.026106 10.630338 10.178857 6.795883 6.722707 11.931824 12.218491 10.195705 8.443784 8.610727 7.977540 6.677136 6.783931 10.596928 8.920811 9.954045 12.615357 4.732455 4.512738 2.386715 0.000000 12.949841 2.048173 10.518974 9.983868 8.512720 7.670686 11.983854 9.861741 11.143648 8.327669 12.395890 10.600137 8.266926 6.145368 6.948348 5.734995 11.113461 5.366319 4.434132 3.962504 3.329929 1.100127 10.162257 8.419471 8.030570 12.086094 10.145154 10.404369 11.336203 11.053747 8.181195 8.042603 12.973210 13.127823 11.399759 9.686461 9.117592 8.447930 7.149587 6.924280 12.045622 10.439212 11.421076 13.839862 6.035963 4.487296 3.688819 1.804861 0.000000 11.925863 2.133735 9.556846 9.102729 7.736985 6.655525 10.973979 8.714189 10.402915 7.217739 11.542019 9.827010 7.628210 5.216018 6.531645 5.143483 10.294405 4.226009 4.090500 2.874723 2.775270 1.108044 9.146318 7.816082 6.868452 10.957468 8.878606 9.225204 10.621758 10.470248 7.231759 6.766517 12.205906 12.229201 10.716299 9.031991 8.602793 7.655831 6.958019 6.610384 11.134172 9.552318 10.745158 12.789120 4.730561 4.513907 2.387020 1.808198 1.804812 0.000000 C20H28O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:17,22,12,15,20,13,18,9,11,10,8,19,16,21,14,6,5,4,7,3,1,2/CRV:5.3,7.3,12.3,13.3,14.3,15.3/rA:50OOCCCCCCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s3;s5;s6;s13;s14s15;s12;s14;s16;s18;s2s19s20;s2;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s1;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7116557 0.1320765 0.1193351 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= 17766 NPrTT= 88956 LenC2= 15470 LenP2D= 48892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.12D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 264 265 266 266 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -927.685735135447 -927.804079126267 -0.118343990820 -928.094530578163 -0.290451451897 -928.103321082550 -0.008790504387 -928.115348895711 -0.012027813160 -928.116869588010 -0.001520692299 -928.116930657374 -0.000061069364 -928.116939744502 -0.000009087128 -928.116975782717 -0.000036038216 -928.116983759572 -0.000007976854 -928.116981968135 0.000001791437 -928.116984262256 -0.000002294122 -928.116984280271 -0.000000018015 -928.116984281156 -0.000000000885 -928.116984281257 -0.000000000101 -928.116984281316 -0.000000000059 -928.116984281 16 9.232480145932e+02 -5.897999921408e+03 2.177490699597e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250954 IEndB= 250954 NGot= 402653184 MDV= 402495323 LenX= 402495323 LenY= 402418706 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652404 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 3.49D+02 1.08D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.05D+02 3.02D+00. 150 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 4.08D-01 5.73D-02. 150 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.87D-04 1.83D-03. 71 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.48D-08 7.74D-06. 4 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 8.22D-13 6.50D-08. 2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.68D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 677 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.203 -9.929 205.993 7.473 8.425 152.236 427.248 -9.751 373.991 22.727 30.115 280.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9250.300S 2017-05-30T22:38:39.000+02:00 -18.78318 -18.75331 -9.95218 -9.94482 -9.94070 -9.90339 -9.89763 -9.89715 -9.89641 -9.89523 -9.89356 -9.89177 -9.89149 -9.89102 -9.88944 -9.88803 -9.88750 -9.88647 -9.88387 -9.88014 -9.87783 -9.86074 -0.95824 -0.92030 -0.78357 -0.76763 -0.72909 -0.70821 -0.68565 -0.67419 -0.66259 -0.64238 -0.63137 -0.61724 -0.60240 -0.56250 -0.54661 -0.54353 -0.53442 -0.51155 -0.50168 -0.48811 -0.46225 -0.45899 -0.44807 -0.42817 -0.42520 -0.41207 -0.40546 -0.40126 -0.39513 -0.38355 -0.38109 -0.37504 -0.36665 -0.36475 -0.36157 -0.35151 -0.34347 -0.33704 -0.33179 -0.33021 -0.32020 -0.31543 -0.31067 -0.30452 -0.30036 -0.29720 -0.29226 -0.28625 -0.28397 -0.27589 -0.27108 -0.26754 -0.26019 -0.25511 -0.25036 -0.24113 -0.23176 -0.21058 -0.20757 -0.17878 -0.02882 -0.01313 0.03772 0.05103 0.07652 0.08139 0.08704 0.09204 0.09744 0.09955 0.10515 0.10761 0.11209 0.11912 0.12304 0.12887 0.13645 0.14137 0.14377 0.14589 0.15272 0.15422 0.15571 0.16416 0.16591 0.16807 0.17321 0.17551 0.17914 0.18128 0.18389 0.18843 0.19624 0.19814 0.20116 0.20361 0.20625 0.21282 0.21872 0.22111 0.22468 0.23348 0.23624 0.23825 0.24075 0.24949 0.25553 0.26062 0.26733 0.27225 0.27950 0.28542 0.28876 0.29308 0.29881 0.30244 0.30567 0.30857 0.32132 0.32450 0.32641 0.33277 0.33744 0.34604 0.35359 0.35624 0.36960 0.37275 0.38430 0.38628 0.39065 0.39460 0.40096 0.40579 0.41280 0.41766 0.42112 0.42422 0.43458 0.43713 0.44351 0.44634 0.45035 0.45370 0.45993 0.46804 0.47572 0.48038 0.48843 0.49766 0.51123 0.52119 0.53706 0.54228 0.54751 0.56294 0.57601 0.57819 0.58122 0.58559 0.60866 0.61996 0.62529 0.63444 0.64063 0.65617 0.66646 0.69502 0.70470 0.73036 0.73978 0.75200 0.76426 0.78034 0.79076 0.80744 0.81581 0.82229 0.86060 0.87330 0.88338 0.88677 0.92208 0.92597 0.93545 0.93879 0.95268 0.97168 0.97571 0.98658 0.98937 1.00569 1.02664 1.03394 1.03879 1.04858 1.05160 1.06137 1.07819 1.08148 1.09391 1.10119 1.10623 1.11453 1.12468 1.12681 1.13815 1.14825 1.16263 1.18595 1.19317 1.22477 1.22951 1.24686 1.25184 1.26062 1.27393 1.29325 1.30085 1.32200 1.33744 1.36501 1.40942 1.44597 1.45734 1.47601 1.50215 1.55393 1.63505 1.65307 1.80066 1.82648 22.34211 22.49223 22.51878 22.55851 22.58911 22.60109 22.61673 22.62080 22.63588 22.66014 22.67265 22.70413 22.70906 22.71697 22.72318 22.74476 22.75123 22.77051 22.77648 22.82019 41.56809 41.56939 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.453748 -0.268374 0.435757 -0.159109 -0.102365 -0.156056 -0.213440 -0.557316 -0.552445 -0.474429 -0.461102 -0.455705 -0.511987 0.251895 -0.580162 0.301797 -0.749356 -0.378187 -0.545665 -0.415062 0.318275 -0.536135 0.213181 0.230056 0.200671 0.200295 0.187261 0.237322 0.207720 0.232308 0.228202 0.185554 0.224512 0.201714 0.216200 0.204358 0.219089 0.214278 0.222317 0.225783 0.274036 0.208942 0.202291 0.337016 0.219954 0.253332 0.237455 0.218807 0.242048 0.218214 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 C C C C C C C C C C C C C C C C C C C C -0.116732 -0.268374 0.435757 0.054072 0.127691 0.044614 -0.013145 -0.132733 -0.112416 -0.060673 -0.034876 -0.035147 -0.078619 0.251895 -0.132062 0.301797 -0.064087 -0.158233 -0.292333 -0.177607 0.318275 0.142935 0.00000 -2.12572500e-01 1.32030141e-01 -5.21116412e-01 2.93202730e+02 -9.92942807e+00 2.05992856e+02 7.47292324e+00 8.42507966e+00 1.52235702e+02 -5.1718 -0.0003 0.0005 0.0008 3.5444 7.6538 27.5335 56.7068 76.6922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4782 56.6567 76.6686 94.0500 105.4983 117.3070 138.6167 166.9888 182.1745 197.2569 211.0015 218.8749 227.0364 237.4245 248.3665 266.5562 279.6901 281.4462 308.1940 343.3215 347.4416 363.7476 386.5305 406.2723 438.4340 442.3148 444.4505 484.0767 499.8556 513.4548 544.2807 565.6897 569.1015 592.3594 616.1208 650.0471 686.4919 710.0809 717.9719 765.4806 776.2377 808.2226 819.3032 829.7847 851.2300 852.8792 877.3152 892.7210 912.4782 930.6086 935.7600 950.4311 977.5944 981.6621 999.9261 1007.4649 1016.5021 1019.7044 1033.9483 1044.6785 1058.9473 1062.4463 1080.2845 1085.5822 1105.3201 1111.8570 1119.4311 1131.9835 1134.9367 1145.7219 1163.3481 1167.9055 1177.2631 1182.1975 1192.4423 1197.6141 1206.8157 1216.4410 1231.6899 1241.1571 1250.7111 1254.8012 1260.9493 1273.2515 1276.7929 1286.9193 1292.8892 1303.5890 1314.3285 1315.6295 1324.2841 1328.6806 1335.3754 1343.0081 1344.6254 1355.4462 1373.1284 1379.1890 1384.1013 1402.9106 1421.7035 1437.2180 1455.7905 1457.7538 1465.8688 1466.3561 1470.1703 1471.1608 1475.6603 1482.9970 1485.5891 1489.3621 1494.1390 1497.9414 1576.2143 1624.2747 2893.4626 2898.8432 2924.9584 2954.8108 2954.9699 2958.0621 2958.7169 2969.6689 2979.6372 2982.6872 2986.3693 2992.2937 3004.6017 3018.5043 3030.7509 3035.0682 3039.5335 3040.0274 3045.9655 3046.5997 3063.0546 3069.4562 3107.6558 3120.5055 3135.1756 3136.9267 3160.9284 3561.0442 3.8760 3.8181 3.4547 2.5874 4.3877 2.6388 2.8886 2.9424 2.1715 3.4013 1.8454 2.2357 3.5016 1.4659 2.2449 1.8374 1.7478 1.4841 2.9329 2.3268 3.7324 3.2695 2.8685 3.2619 3.4688 3.3901 3.0923 2.6387 3.9300 3.6698 4.0185 2.6687 3.8776 2.6089 3.3729 2.9228 2.4722 4.7778 3.3589 1.3597 2.1887 1.5423 1.7448 1.9458 1.8773 2.0810 3.7449 1.6295 2.1279 1.4291 1.8598 2.3737 2.7874 1.8317 3.2588 3.1482 2.0379 1.9520 3.1313 1.9273 2.5567 2.5612 2.6201 1.8363 2.2583 1.2611 1.8918 1.6699 2.0588 1.4996 1.5277 1.9035 1.4635 1.4148 1.3432 1.7047 1.8356 1.3371 1.3833 1.4914 2.6095 1.4578 1.4682 1.2901 1.3283 1.3152 1.3102 1.3676 1.3686 1.4148 1.4442 1.4679 1.3743 1.4794 1.4301 1.5132 3.2609 1.9121 1.2475 1.3943 3.1775 1.2525 1.1286 1.0754 1.0503 1.0725 1.0824 1.0897 1.0765 1.0805 1.0890 1.0562 2.4736 1.0576 7.1884 6.8132 1.0808 1.0791 1.0842 1.0499 1.0603 1.0646 1.0680 1.0671 1.0420 1.0568 1.0587 1.0589 1.0632 1.0941 1.0996 1.1010 1.0996 1.1035 1.1026 1.0947 1.0985 1.1038 1.0989 1.0990 1.0894 1.0886 1.0951 1.0661 0.0017 0.0072 0.0120 0.0135 0.0288 0.0214 0.0327 0.0483 0.0425 0.0780 0.0484 0.0631 0.1063 0.0487 0.0816 0.0769 0.0806 0.0693 0.1641 0.1616 0.2655 0.2549 0.2525 0.3172 0.3929 0.3908 0.3599 0.3643 0.5785 0.5700 0.7014 0.5032 0.7399 0.5393 0.7544 0.7277 0.6864 1.4194 1.0201 0.4694 0.7770 0.5936 0.6901 0.7894 0.8014 0.8919 1.6982 0.7651 1.0439 0.7292 0.9595 1.2633 1.5695 1.0400 1.9197 1.8827 1.2407 1.1959 1.9723 1.2393 1.6892 1.7033 1.8015 1.2750 1.6256 0.9185 1.3967 1.2607 1.5625 1.1598 1.2182 1.5298 1.1951 1.1650 1.1253 1.4406 1.5751 1.1657 1.2364 1.3536 2.4050 1.3524 1.3754 1.2323 1.2758 1.2834 1.2904 1.3693 1.3929 1.4428 1.4922 1.5268 1.4439 1.5721 1.5234 1.6380 3.6225 2.1429 1.4081 1.6168 3.7840 1.5243 1.4093 1.3464 1.3297 1.3587 1.3784 1.3895 1.3812 1.4000 1.4160 1.3804 3.2536 1.3982 10.5224 10.5906 5.3314 5.3427 5.4649 5.4009 5.4547 5.4883 5.5086 5.5445 5.4506 5.5396 5.5628 5.5860 5.6550 5.8732 5.9507 5.9757 5.9857 6.0088 6.0272 5.9867 6.0722 6.1272 6.2526 6.3052 6.3088 6.3111 6.4466 7.9654 0.5776 0.5005 4.0445 2.0584 0.6654 1.5711 1.4898 0.5261 0.5299 0.5712 0.9981 0.5515 0.3826 1.4940 4.4954 50.6871 4.3034 71.6756 13.3550 1.4162 3.9815 0.4572 1.1288 3.9602 1.7303 1.5584 4.7402 1.9680 1.0959 6.5790 7.3729 4.0970 0.3444 8.4162 0.6369 2.2874 3.4435 3.6310 2.3276 12.2158 14.7225 30.0905 2.0154 0.5712 1.4375 16.5553 1.6066 33.7940 6.5638 3.6974 10.6350 4.5932 2.4743 14.6209 54.6700 32.7404 41.9454 0.6810 23.9289 7.0276 2.5145 3.5477 4.5780 4.0781 12.1072 0.2141 6.2232 15.1386 10.3049 7.5454 24.7598 9.9464 15.9553 2.7967 19.0422 1.5150 12.8530 11.3779 8.9945 34.6435 89.5431 2.0377 4.1808 19.5604 4.3042 0.7499 5.3593 7.0790 7.2943 1.9539 0.5868 0.8330 3.0718 1.2938 0.8614 4.7637 12.0422 2.1237 16.3813 4.0093 26.1227 2.4811 11.2073 1.3198 12.4670 15.4425 5.7307 7.7500 52.7028 4.4454 10.6297 7.0387 110.6120 5.7214 24.7715 69.7839 4.1118 20.9792 54.5524 61.9308 20.9547 34.3482 42.1937 58.9483 48.6792 13.3133 23.5299 47.5525 43.2678 38.5038 39.4923 34.8821 47.4901 63.2103 6.7686 49.5541 50.7196 73.8438 14.5818 31.4969 18.7368 1.2251 19.0895 3.3838 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.02 0.11 -0.04 -0.04 0.10 0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.03 -0.06 -0.01 0.04 -0.09 -0.02 0.00 0.08 -0.02 0.04 -0.08 0.00 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