Gaussian 09 GINC-KIMIK2031 CBGUSER 000264743 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 340.19909999999976 0 1 AuxInfo=1/0/N:26,25,22,13,18,17,11,24,16,19,15,14,12,10,9,23,20,21,8,7,5,6,3,4,2,1/CRV:1.3,3.3,5.3,8.3,9.3,10.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:46OOOOO1O1O1CCCCCCCCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s9;s8;s10;s8;s4s12;s3s11;s12;s14;s15;s17s18;s2s5s16;s3s6s19;s16;s4s7;s23;s24;s24;s9;s10;s11;s11;s12;s13;s13;s13;s14;s15;s17;s17;s18;s22;s22;s25;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6648.inp" -scrdir="/scratch/" chk=000264743.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264743 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 22 22 23 24 24 25 25 25 26 26 8 9 10 20 15 21 14 23 20 21 23 9 11 13 10 27 12 28 15 29 30 14 16 31 32 33 34 17 35 18 36 20 22 19 37 38 19 39 21 40 41 24 25 26 42 43 44 45 46 1.4598 1.4628 1.4614 1.3973 1.476 1.4064 1.4637 1.3879 1.198 1.1947 1.2029 1.5248 1.5137 1.5047 1.5213 1.0988 1.5633 1.1095 1.5288 1.1189 1.1122 1.5462 1.51 1.116 1.1007 1.0955 1.1004 1.542 1.1172 1.5154 1.1077 1.4971 1.3291 1.4767 1.1129 1.1163 1.3412 1.0774 1.508 1.0857 1.0863 1.4983 1.4887 1.3317 1.1008 1.1024 1.0996 1.0827 1.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 15 14 1 1 9 9 11 1 1 8 8 10 2 2 2 9 9 12 8 8 8 15 15 29 10 10 10 14 14 16 8 8 8 32 32 33 4 4 4 12 12 17 3 3 3 11 11 18 12 12 20 14 14 14 19 19 37 15 15 19 17 17 18 2 2 5 3 3 6 16 16 40 4 4 7 23 23 25 24 24 24 42 42 43 24 24 45 2 3 4 8 8 8 8 8 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 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 20 21 23 11 13 11 13 13 10 27 10 27 27 9 12 28 12 28 28 15 29 30 29 30 30 14 16 31 16 31 31 32 33 34 33 34 34 12 17 35 17 35 35 11 18 36 18 36 36 20 22 22 19 37 38 37 38 38 19 39 39 18 21 21 5 16 16 6 19 19 40 41 41 7 24 24 25 26 26 42 43 44 43 44 44 45 46 46 111.1877 109.4492 118.319 112.9202 115.0458 122.4479 118.3218 115.6172 116.4481 111.87 124.6901 118.5099 113.5874 106.4187 106.2056 103.5202 111.8898 113.2545 114.5737 114.6095 109.7656 109.5103 109.3008 110.0931 102.9195 112.2793 103.1167 110.8388 111.914 108.763 109.8501 111.2199 112.017 111.9679 107.685 105.6618 107.9769 105.8602 102.9122 109.2286 114.7673 111.5539 111.8495 105.9801 103.9873 104.5937 112.4124 114.0017 114.5891 108.1314 127.8712 123.9899 111.5562 109.4309 108.502 111.3581 110.8526 104.8941 109.8762 121.1204 128.9265 129.4456 121.4843 108.9763 119.1928 108.6115 132.1876 119.6918 106.9925 133.2996 122.8431 122.7443 114.4055 121.5866 108.4062 130.0011 113.7175 120.2604 126.0017 111.4597 111.3899 112.2554 107.471 107.1579 106.8269 123.067 123.9051 113.0221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 10 10 21 21 21 15 15 23 23 23 14 14 11 11 13 13 1 1 1 9 9 9 13 13 13 1 1 1 9 9 9 11 11 11 1 1 1 8 8 8 27 27 27 2 2 2 9 9 9 28 28 28 8 8 8 29 29 29 30 30 30 10 10 10 16 16 16 31 31 31 10 10 14 14 31 31 4 4 4 12 12 12 35 35 35 3 3 11 11 36 36 12 12 22 22 12 12 20 20 14 14 37 37 38 38 15 15 39 39 17 17 18 18 4 4 7 7 23 23 23 26 26 26 23 23 25 25 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 24 24 24 10 10 10 20 20 15 15 15 21 21 14 14 14 23 23 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 25 25 26 26 26 26 9 12 28 5 16 11 18 36 6 19 12 17 35 7 24 10 27 10 27 15 29 30 15 29 30 15 29 30 32 33 34 32 33 34 32 33 34 2 12 28 2 12 28 2 12 28 14 16 31 14 16 31 14 16 31 3 18 36 3 18 36 3 18 36 4 17 35 4 17 35 4 17 35 20 22 20 22 20 22 19 37 38 19 37 38 19 37 38 19 39 19 39 19 39 2 5 2 5 40 41 40 41 18 21 18 21 18 21 17 21 17 21 3 6 3 6 25 26 25 26 42 43 44 42 43 44 45 46 45 46 105.3709 -13.9957 -135.013 -175.5741 5.3362 111.7196 -6.9689 -127.4979 -178.175 3.0959 -127.1802 112.0264 -6.9433 -1.6341 179.1818 -3.3582 -161.76 154.2593 -4.1425 148.678 25.2491 -87.0459 82.2916 -41.1374 -153.4324 -75.885 160.686 48.3911 81.5328 -157.9019 -36.4293 147.92 -91.5146 29.9579 -52.9573 67.6081 -170.9194 57.9845 173.576 -55.0887 126.4942 -117.9143 13.421 -74.1734 41.418 172.7534 -104.1129 16.5241 134.0245 140.1658 -99.1973 18.3031 9.5035 130.1404 -112.3592 -145.0925 -32.1335 100.4255 -21.4148 91.5441 -135.8969 90.9412 -156.0999 -23.5409 159.6541 -87.5834 40.9468 44.2398 157.0023 -74.4675 -77.3078 35.4547 163.9849 -13.6325 165.3899 107.2535 -73.724 -131.8269 47.1955 168.5055 44.8229 -69.097 54.0141 -69.6684 176.4116 -74.368 161.9495 48.0295 8.7643 -174.1529 -105.4172 71.6656 122.314 -60.6031 5.9184 -173.0092 -173.151 7.9215 2.1298 -178.8959 -178.9907 -0.0164 -83.821 92.2505 38.7638 -145.1648 155.1417 -28.7869 169.331 -7.1268 -7.4586 176.0837 -174.1679 7.3492 2.6249 -175.8581 89.1825 -92.364 -89.9101 88.5434 -61.1865 58.8415 178.591 120.4647 -119.5073 0.2422 -177.8148 1.2504 0.4349 179.5002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 16734 LenP2D= 52554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.04D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00397 0.00483 0.00557 0.00730 0.00855 0.00913 0.00977 0.01058 0.01202 0.01305 0.01419 0.01482 0.01531 0.01775 0.01968 0.02082 0.02443 0.02747 0.02930 0.02987 0.03036 0.03060 0.03107 0.03126 0.03514 0.04012 0.04223 0.04444 0.04552 0.04821 0.04984 0.05415 0.05656 0.05688 0.05841 0.05887 0.06037 0.06278 0.06566 0.06840 0.07278 0.07365 0.07420 0.08008 0.08071 0.08639 0.08859 0.09294 0.10421 0.11895 0.13211 0.13771 0.14138 0.14271 0.15060 0.15690 0.15893 0.15954 0.15975 0.15992 0.15998 0.16004 0.16007 0.16016 0.16051 0.16152 0.16759 0.17456 0.18935 0.19640 0.20381 0.21197 0.23077 0.24012 0.24198 0.24772 0.24857 0.24933 0.25093 0.25189 0.25523 0.25702 0.26875 0.27263 0.28139 0.28802 0.29233 0.29461 0.30125 0.30229 0.30744 0.31006 0.31203 0.31713 0.31755 0.31870 0.31922 0.32045 0.32190 0.32309 0.32384 0.32692 0.32846 0.33140 0.33412 0.33546 0.33585 0.33626 0.33702 0.33797 0.33889 0.33996 0.34177 0.34216 0.35219 0.35340 0.35556 0.35666 0.35813 0.36301 0.36669 0.36921 0.41626 0.43673 0.49066 0.52981 0.58600 0.59666 0.93164 1.04419 1.06635 RFO step: Lambda=-1.84458596D-07. 1 2 3 0.00168489 0.00000202 0.00000000 0.00000163 0.00000031 0.00000031 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.86476 2.84389 2.82996 2.68239 2.82560 2.70445 2.80254 2.67823 2.34380 2.34669 2.36632 2.86889 2.89196 2.87469 2.88148 2.08334 2.97830 2.07875 2.95312 2.08421 2.08748 2.97454 2.87125 2.08966 2.08814 2.09173 2.08401 2.93875 2.09035 2.85937 2.08498 2.83423 2.56057 2.83785 2.08841 2.08625 2.56892 2.06219 2.83461 2.06827 2.07175 2.82957 2.86238 2.57393 2.08830 2.08750 2.08417 2.06970 2.07006 1.92439 1.88702 2.02928 1.96218 1.99303 2.12100 2.07069 2.03089 2.04935 1.95693 2.20350 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2.83775 2.08846 2.08625 2.56892 2.06219 2.83479 2.06828 2.07176 2.82965 2.86220 2.57399 2.08828 2.08752 2.08414 2.06972 2.07004 1.92436 1.88709 2.02935 1.96204 1.99298 2.12106 2.07045 2.03114 2.04956 1.95682 2.20341 2.02876 1.97359 1.88450 1.84685 1.82984 1.96111 1.95530 1.97546 2.00773 1.90512 1.90022 1.87067 1.91546 1.85882 1.96091 1.78381 1.92186 1.99504 1.88060 1.92063 1.92230 1.94764 1.93788 1.88017 1.88200 1.89163 1.93115 1.80802 1.88328 1.97786 1.90904 1.95049 1.87582 1.81587 1.86172 1.94355 1.96179 1.99315 1.90879 2.24921 2.12499 1.94884 1.88312 1.88205 1.93800 1.91972 1.89010 1.92526 2.14012 2.21388 2.26026 2.12505 1.89443 2.13631 1.88636 2.26050 2.14349 1.88159 2.25793 2.13448 2.08559 2.06309 2.13221 1.93523 2.21567 2.08085 2.03959 2.16275 1.94016 1.93936 1.93118 1.85998 1.89439 1.89656 2.11780 2.10467 2.06072 1.79898 -0.30427 -2.39681 -3.02212 0.11642 1.89093 -0.17178 -2.28470 -3.06141 0.09881 -1.68444 2.47360 0.40349 0.01440 -3.11441 -0.08245 -2.78056 2.67908 -0.01903 2.66613 0.56319 -1.45937 1.49777 -0.60517 -2.62773 -1.27184 2.90841 0.88585 1.33493 -2.86090 -0.74846 2.50585 -1.68997 0.42246 -0.99647 1.09088 -3.07986 1.02593 3.05603 -0.98028 2.27750 -1.97559 0.27129 -1.29573 0.73437 2.98125 -1.78954 0.35682 2.39736 2.44107 -1.69576 0.34478 0.20476 2.35112 -1.89152 -2.58207 -0.60385 1.65788 -0.46034 1.51788 -2.50357 1.55153 -2.75343 -0.49170 2.63734 -1.62396 0.56497 0.61480 2.63668 -1.45757 -1.52580 0.49608 2.68502 -0.29809 2.82213 1.82499 -1.33798 -2.33951 0.78070 3.08331 0.94900 -1.08900 0.98974 -1.14457 3.10061 -1.17679 2.97208 0.93408 0.19238 -3.03841 -1.82313 1.22927 2.21494 -1.01585 0.12804 -3.01689 -2.99398 0.14427 0.01122 -3.13744 3.12910 -0.01957 -1.44930 1.59238 0.65320 -2.58831 2.74510 -0.49641 2.91526 -0.13675 -0.13244 3.09873 -3.03650 0.12534 0.02382 -3.09753 0.03481 -3.10923 -3.09324 0.04591 -1.04811 1.02029 3.12879 2.09611 -2.11868 -0.01018 -3.13846 0.00331 0.00057 -3.14085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000016 0.009108 0.001685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.499658e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 22 22 23 24 24 25 25 25 26 26 8 9 10 20 15 21 14 23 20 21 23 9 11 13 10 27 12 28 15 29 30 14 16 31 32 33 34 17 35 18 36 20 22 19 37 38 19 39 21 40 41 24 25 26 42 43 44 45 46 1.516 1.5049 1.4976 1.4195 1.4952 1.4311 1.483 1.4173 1.2403 1.2418 1.2522 1.5181 1.5304 1.5212 1.5248 1.1025 1.576 1.1 1.5627 1.1029 1.1046 1.5741 1.5194 1.1058 1.105 1.1069 1.1028 1.5551 1.1062 1.5131 1.1033 1.4998 1.355 1.5017 1.1051 1.104 1.3594 1.0913 1.5 1.0945 1.0963 1.4973 1.5147 1.3621 1.1051 1.1047 1.1029 1.0952 1.0954 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 15 14 1 1 9 9 11 1 1 8 8 10 2 2 2 9 9 12 8 8 8 15 15 29 10 10 10 14 14 16 8 8 8 32 32 33 4 4 4 12 12 17 3 3 3 11 11 18 12 12 20 14 14 14 19 19 37 15 15 19 17 17 18 2 2 5 3 3 6 16 16 40 4 4 7 23 23 25 24 24 24 42 42 43 24 24 45 2 3 4 8 8 8 8 8 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 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 20 21 23 11 13 11 13 13 10 27 10 27 27 9 12 28 12 28 28 15 29 30 29 30 30 14 16 31 16 31 31 32 33 34 33 34 34 12 17 35 17 35 35 11 18 36 18 36 36 20 22 22 19 37 38 37 38 38 19 39 39 18 21 21 5 16 16 6 19 19 40 41 41 7 24 24 25 26 26 42 43 44 43 44 44 45 46 46 110.2595 108.1185 116.269 112.4249 114.1923 121.5246 118.6417 116.3617 117.4192 112.1237 126.2511 116.2539 113.068 107.9522 105.8242 104.8468 112.3823 112.0357 113.1692 115.032 109.149 108.8754 107.1761 109.7542 106.5106 112.3489 102.2038 110.1099 114.3026 107.7602 110.0467 110.123 111.5866 111.0443 107.7281 107.8346 108.386 110.6538 103.5965 107.9069 113.3287 109.3663 111.7497 107.4804 104.0472 106.6732 111.3594 112.402 114.1859 109.3692 128.8653 121.7542 111.6552 107.9037 107.8291 111.0358 109.9903 108.3016 110.3072 122.6259 126.843 129.5056 121.7525 108.5453 122.3975 108.0868 129.5155 122.8072 107.8076 129.3748 122.2929 119.492 118.2139 122.1535 110.8877 126.9542 119.227 116.8692 123.9036 111.1583 111.1185 110.6519 106.566 108.5357 108.6724 121.3333 120.5851 118.0816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 20 20 20 10 10 21 21 21 15 15 23 23 23 14 14 11 11 13 13 1 1 1 9 9 9 13 13 13 1 1 1 9 9 9 11 11 11 1 1 1 8 8 8 27 27 27 2 2 2 9 9 9 28 28 28 8 8 8 29 29 29 30 30 30 10 10 10 16 16 16 31 31 31 10 10 14 14 31 31 4 4 4 12 12 12 35 35 35 3 3 11 11 36 36 12 12 22 22 12 12 20 20 14 14 37 37 38 38 15 15 39 39 17 17 18 18 4 4 7 7 23 23 23 26 26 26 23 23 25 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 24 24 10 10 10 20 20 15 15 15 21 21 14 14 14 23 23 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 25 25 26 26 26 9 12 28 5 16 11 18 36 6 19 12 17 35 7 24 10 27 10 27 15 29 30 15 29 30 15 29 30 32 33 34 32 33 34 32 33 34 2 12 28 2 12 28 2 12 28 14 16 31 14 16 31 14 16 31 3 18 36 3 18 36 3 18 36 4 17 35 4 17 35 4 17 35 20 22 20 22 20 22 19 37 38 19 37 38 19 37 38 19 39 19 39 19 39 2 5 2 5 40 41 40 41 18 21 18 21 18 21 17 21 17 21 3 6 3 6 25 26 25 26 42 43 44 42 43 44 45 46 45 103.1287 -17.3933 -137.2745 -173.2109 6.6494 108.3565 -9.8347 -130.8857 -175.4142 5.6614 -96.5058 141.7197 23.1129 0.8442 -178.4291 -4.6898 -159.3018 153.5211 -1.0909 152.7125 32.2371 -83.6536 85.7623 -34.7131 -150.6039 -72.9175 166.6071 50.7163 76.3028 -164.1113 -43.0684 143.4012 -97.0129 24.03 -57.2779 62.308 -176.6491 58.7042 175.0266 -56.2387 130.4023 -113.2753 15.4595 -74.302 42.0204 170.7552 -102.5675 20.4016 137.3167 139.8397 -97.1912 19.7239 11.6996 134.6686 -108.4163 -147.9201 -34.5668 95.0039 -26.3681 86.9852 -143.444 88.9131 -157.7336 -28.1629 151.1626 -92.9782 32.4254 35.286 151.1451 -83.4512 -87.3688 28.4904 153.894 -17.0476 161.7286 104.5889 -76.6349 -134.0081 44.7681 176.683 54.3979 -62.3813 56.7157 -65.5694 177.6515 -67.3997 170.3152 53.5361 11.0094 -174.0866 -104.4788 70.4252 126.8957 -58.2003 7.3284 -172.8245 -171.551 8.2961 0.6293 -179.7688 179.2715 -1.1266 -83.0735 91.2202 37.3957 -148.3106 157.2578 -28.4486 167.0623 -7.8213 -7.5739 177.5424 -174.0025 7.1671 1.3561 -177.4743 1.871 -178.2824 -177.3592 2.4875 -59.9524 58.5523 179.3731 120.2125 -121.2828 -0.4621 -179.8143 0.1916 0.0245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.19909999999976 AuxInfo=1/0/N:26,25,22,13,18,17,11,24,16,19,15,14,12,10,9,23,20,21,8,7,5,6,3,4,2,1/CRV:1.3,3.3,5.3,8.3,9.3,10.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:46OOOOO1O1O1CCCCCCCCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s9;s8;s10;s8;s4s12;s3s11;s12;s14;s15;s17s18;s2s5s16;s3s6s19;s16;s4s7;s23;s24;s24;s9;s10;s11;s11;s12;s13;s13;s13;s14;s15;s17;s17;s18;s22;s22;s25;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901815 0.000000 4.632166 5.310830 0.000000 6.256565 4.348286 5.848838 0.000000 4.777149 2.240621 7.463878 4.819016 0.000000 6.020318 5.577432 2.251636 4.996383 7.409178 0.000000 7.274752 4.885420 6.485939 2.263158 5.094080 5.010016 0.000000 1.459780 3.671522 3.700309 5.997010 5.686098 5.363264 7.256414 0.000000 1.462808 2.388914 4.362685 4.935130 4.245584 5.470526 6.216975 1.524830 0.000000 2.536994 1.461442 4.135857 3.786913 3.477243 4.609554 4.767669 2.698112 1.521272 0.000000 2.478619 4.258546 2.399630 6.235497 6.464065 4.318161 7.214678 1.513748 2.663344 3.203785 0.000000 3.897303 2.419717 4.765769 2.402131 3.613529 4.813402 3.903575 3.769829 2.555690 1.563319 4.312447 0.000000 2.500937 4.942791 4.652314 6.957814 6.744471 6.514195 8.474778 1.504662 2.601174 3.992712 2.554404 4.784441 0.000000 5.040898 3.396459 4.493969 1.463724 4.507335 3.867680 2.725270 4.741052 3.810752 2.582152 4.838537 1.546194 5.839457 0.000000 3.784865 5.003527 1.475958 5.800104 7.158830 3.478460 6.887108 2.560514 3.452552 3.690065 1.528833 4.326103 3.270830 4.475289 0.000000 4.496410 2.351375 6.184495 2.723558 2.466882 6.094983 3.946735 4.764770 3.306889 2.407406 5.521574 1.510034 5.712580 2.532526 5.753298 0.000000 5.504031 4.570948 3.741984 2.351346 5.969824 3.125866 3.649750 4.801637 4.303775 3.411409 4.617471 2.601152 5.733483 1.541964 3.786251 3.889503 0.000000 4.024721 4.602486 2.357119 4.519048 6.542132 3.493003 5.919344 2.842941 3.134159 3.149937 2.529878 3.251893 3.524277 3.345614 1.515368 4.739959 2.548810 0.000000 4.709233 4.512129 2.343399 3.684869 6.335697 2.484420 4.801884 3.801085 3.740547 3.164730 3.325751 3.009462 4.739074 2.496336 2.340349 4.495394 1.476745 1.341221 0.000000 4.020146 1.397257 6.394935 3.922007 1.197987 6.407562 4.518973 4.720433 3.252296 2.358856 5.468362 2.434882 5.815372 3.436647 6.046838 1.497128 4.842551 5.359795 5.169117 0.000000 5.101207 5.012437 1.406407 4.707690 6.977108 1.194705 5.218480 4.291557 4.495984 3.847952 3.309889 4.107481 5.367977 3.445122 2.353464 5.512989 2.603988 2.321242 1.507960 5.892717 0.000000 5.670666 3.616696 7.308348 2.836303 3.055255 7.089730 4.191759 5.883723 4.436789 3.700880 6.720625 2.551613 6.654041 3.277541 6.835961 1.329075 4.542028 5.668242 5.400309 2.496520 6.542390 0.000000 7.244246 4.973870 6.678879 1.387855 5.087486 5.430646 1.202875 7.127910 6.026091 4.710997 7.260101 3.518015 8.199792 2.448668 6.859342 3.501183 3.348634 5.691453 4.688158 4.428223 5.427992 3.467968 0.000000 8.428431 6.152352 8.017196 2.341803 5.888541 6.782597 2.451249 8.296255 7.133349 5.938171 8.554358 4.581496 9.237235 3.724795 8.100267 4.309728 4.458063 6.813247 5.890599 5.370935 6.759272 3.798685 1.498258 0.000000 9.413488 7.356239 8.379562 3.157266 7.312803 6.997550 3.307775 9.089057 8.076473 6.935088 9.218858 5.543057 9.955685 4.486134 8.536633 5.546782 4.755942 7.212403 6.228156 6.702783 7.059246 5.066062 2.501092 1.488736 0.000000 8.742846 6.319968 8.959806 3.159351 5.584657 7.869228 3.282811 8.777309 7.474770 6.344913 9.215968 5.010329 9.678968 4.504247 8.928452 4.334145 5.467891 7.639442 6.841776 5.295200 7.775167 3.519206 2.455425 1.331699 2.514056 0.000000 2.131788 2.800924 5.326030 5.053432 4.149186 6.380398 6.561257 2.265345 1.098764 2.204373 3.618671 2.719977 2.787555 4.182750 4.295468 3.134382 4.761638 3.757905 4.419424 3.238216 5.385425 4.034776 6.200498 7.128595 8.109002 7.322141 0.000000 2.835960 2.030977 3.305066 4.049354 4.162147 3.681237 4.668877 2.849125 2.208602 1.109465 2.790953 2.262182 4.295304 2.652232 3.200112 3.270852 3.237253 2.944062 2.740164 3.131000 3.017967 4.563428 4.835552 6.206885 7.099669 6.776377 3.137603 0.000000 2.531846 3.770845 2.377307 6.080992 6.006363 3.915477 6.726703 2.165379 2.840611 2.945181 1.118884 4.234550 3.480107 4.630112 2.172561 5.346511 4.614359 3.047957 3.428972 5.086293 3.118252 6.626847 6.941308 8.322903 9.061532 8.976644 3.919960 2.253760 0.000000 2.963456 5.148821 2.919355 7.345575 7.336715 5.021249 8.274587 2.157058 3.532087 4.231306 1.112174 5.404805 2.735100 5.944024 2.177739 6.565272 5.664368 3.452899 4.306113 6.410454 4.094253 7.768431 8.358558 9.663209 10.310827 10.324887 4.410400 3.806901 1.745072 0.000000 4.042507 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11.691562 7.203653 12.399212 11.412719 11.371471 5.919239 11.313062 6.857938 6.566749 9.261104 5.394884 5.434886 3.561866 3.570916 2.460769 0.000000 9.047092 6.169496 9.163181 4.012852 5.358214 7.655612 2.545769 9.283783 8.010895 6.602113 9.473198 5.738756 10.475115 5.026029 9.411833 5.123093 6.188373 8.409698 7.419926 5.365027 7.931549 4.956646 2.625701 2.138585 3.533048 1.095427 8.138837 6.742613 8.857255 10.514163 6.543103 11.403095 10.629825 10.499088 4.777765 10.437732 6.516394 6.012925 8.615560 5.217840 4.932880 4.182865 4.186469 3.757207 1.878568 0.000000 0.3168117 0.1537997 0.1197617 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= 288 288 289 289 289 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 16732 LenP2D= 52446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.07D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 290 290 291 291 291 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1260.38084087377 -1260.21811916618 0.162721707587 -1260.68215659001 -0.464037423826 -1260.77600736974 -0.093850779735 -1260.89271239686 -0.116705027119 -1260.90303133842 -0.010318941554 -1260.90372830660 -0.000696968184 -1260.90386398182 -0.000135675219 -1260.90389507582 -0.000031094001 -1260.90366540139 0.000229674429 -1260.90367030492 -0.000004903523 -1260.90366737450 0.000002930415 -1260.90367134941 -0.000003974912 -1260.90367149720 -0.000000147782 -1260.90367150539 -0.000000008195 -1260.90367150635 -0.000000000962 -1260.90367150627 0.000000000087 -1260.90367150641 -0.000000000146 -1260.90367151 18 1.256618113921e+03 -7.914920168632e+03 2.913072911108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. 1.18742380e-02 -6.31816553e-02 -3.99990623e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 8 8 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 0.015373030 0.021170792 0.027787588 0.006107078 -0.003161458 0.009840118 0.014015437 -0.005280044 0.000319274 -0.000810631 0.003220667 -0.016057379 -0.029112555 0.056835942 0.035849044 -0.049061491 -0.042859201 0.042946192 -0.003506793 -0.025820699 0.067199684 -0.001082832 -0.003978025 -0.012246706 -0.007168832 -0.010840738 -0.004062446 0.007858085 -0.007675370 -0.002594511 0.009869088 0.002517715 0.016649162 0.004899621 -0.003593029 -0.007301264 0.007040531 0.007024651 -0.005256908 -0.002431757 -0.003506849 0.000995704 0.000339820 -0.010805791 -0.003855114 0.020584491 -0.006240851 0.012668394 -0.011794358 -0.011777921 -0.006629543 0.018239083 -0.002239594 -0.001612552 -0.006216998 -0.013940778 0.006959630 0.012656070 -0.035335070 -0.028610385 0.032842595 0.038468070 -0.038409237 -0.020165453 0.012740103 -0.014211882 -0.004178604 0.024318287 -0.049378477 0.006639643 -0.014518325 0.005919011 -0.010614598 -0.009006077 -0.008614270 -0.008949199 0.022032618 0.001871571 -0.001055043 -0.001019162 -0.004297206 0.000318752 0.002577960 -0.007831295 -0.001666861 0.000125175 -0.010413912 -0.002648936 0.002327253 -0.003468136 -0.000974935 -0.001901461 0.006208910 0.002704429 -0.002761285 0.001864527 -0.001337487 -0.004181918 -0.005546653 -0.003272477 0.002111121 -0.000128618 0.001499592 0.001345355 -0.006209561 -0.000729704 0.005645926 -0.001629579 0.002240674 0.004744364 0.004955944 0.004726163 0.004870484 0.001949293 -0.002747569 0.006324184 -0.007047107 0.000657844 -0.004031313 -0.005187963 0.000208436 0.006522834 0.006988424 0.003387830 -0.001959006 -0.001596582 0.000985599 -0.002607011 0.001955095 -0.002016557 0.002658807 -0.000701266 -0.008567891 -0.001744952 -0.006850044 0.006917671 0.003203619 0.006821034 0.067199684 0.015643990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1260.93950623490 -1260.93954443204 -0.000038197137 -1260.93954395995 0.000000472089 -1260.93954459475 -0.000000634797 -1260.93954466499 -0.000000070247 -1260.93954468323 -0.000000018238 -1260.93954468456 -0.000000001330 -1260.93954468475 -0.000000000186 -1260.93954468473 0.000000000018 -1260.93954468 9 1.255159217581e+03 -7.875224167561e+03 2.894298783851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -18.822155 -18.822134 -18.811347 -18.791907 -18.778857 -18.772033 -18.764351 -10.044551 -10.041147 -10.032194 -10.003586 -9.995176 -9.994957 -9.994601 -9.981912 -9.963036 -9.959629 -9.958328 -9.950323 -9.944657 -9.940682 -9.938674 -9.932224 -9.921970 -9.920899 -9.909200 -1.022223 -1.021298 -1.011615 -0.986357 -0.960358 -0.946741 -0.945124 -0.800484 -0.778049 -0.756891 -0.751908 -0.726184 -0.711909 -0.692833 -0.656736 -0.641684 -0.636444 -0.619600 -0.603339 -0.580820 -0.565963 -0.553643 -0.530454 -0.524144 -0.513724 -0.498565 -0.481912 -0.471314 -0.464209 -0.461278 -0.449914 -0.449064 -0.436748 -0.432771 -0.426515 -0.421300 -0.410678 -0.403373 -0.397348 -0.394039 -0.391929 -0.391499 -0.387947 -0.384160 -0.378371 -0.372718 -0.370167 -0.366936 -0.362071 -0.355799 -0.351762 -0.346326 -0.344527 -0.340585 -0.335512 -0.328134 -0.320265 -0.309722 -0.290257 -0.281675 -0.276508 -0.267606 -0.261645 -0.258823 -0.250713 -0.247101 -0.242786 -0.234649 -0.231207 -0.111980 -0.103032 -0.097911 -0.013820 -0.010282 0.005158 0.011907 0.012220 0.023268 0.031614 0.041250 0.057839 0.063777 0.066254 0.080154 0.080790 0.083314 0.095621 0.097269 0.100947 0.104576 0.107671 0.112422 0.114839 0.118957 0.124085 0.124756 0.129021 0.134321 0.143931 0.149117 0.150784 0.154400 0.160155 0.164029 0.169248 0.173073 0.182716 0.188317 0.194401 0.197614 0.198412 0.203227 0.207182 0.210929 0.212895 0.220819 0.225300 0.229363 0.234357 0.247659 0.248993 0.255568 0.256370 0.269959 0.270622 0.274147 0.278703 0.281652 0.290296 0.292958 0.299400 0.309074 0.311138 0.321402 0.328749 0.330282 0.336459 0.339649 0.340727 0.346582 0.353987 0.360103 0.367094 0.376891 0.379829 0.387483 0.391728 0.397349 0.403560 0.408456 0.411034 0.419388 0.431104 0.439063 0.445163 0.447912 0.451752 0.462508 0.464191 0.471994 0.483022 0.484872 0.500625 0.503144 0.512081 0.524157 0.538466 0.543296 0.551147 0.554911 0.558800 0.569403 0.576591 0.595612 0.598374 0.621636 0.629949 0.639405 0.650307 0.674727 0.688875 0.719128 0.730486 0.737072 0.754102 0.756466 0.763944 0.780802 0.791929 0.793030 0.801610 0.816699 0.823314 0.839993 0.847619 0.859388 0.866089 0.878942 0.889015 0.894662 0.903582 0.911493 0.919093 0.924290 0.935749 0.944117 0.952546 0.958164 0.969078 0.976538 0.994926 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0.81392 0.75556 0.41691 0.92725 0.82752 0.83673 -0.13604 0.07664 0.03072 1.17461 0.81387 0.80162 0.25930 0.77507 0.82189 0.85507 0.13966 0.07980 0.17482 1.17463 0.81386 0.80065 0.27833 0.78853 0.82143 0.83858 0.11942 0.14390 0.14583 1.17443 0.81407 0.75344 0.68533 0.80999 0.90346 0.89447 0.18137 0.23407 0.24180 1.17465 0.81382 0.80815 0.27318 0.88078 0.73242 0.82500 0.06637 0.15419 0.07872 1.17444 0.81403 0.76281 0.36558 0.87898 0.78846 0.90328 -0.05629 0.18450 -0.16430 1.17419 0.81428 0.72463 0.72775 0.93561 0.92859 0.86627 0.22060 0.22489 0.14722 1.17447 0.81414 0.76019 0.64821 0.93420 0.72054 0.94211 0.19073 0.22567 0.21373 0.51533 0.24753 0.51752 0.22635 0.50739 0.22868 0.51114 0.23690 0.51394 0.24861 0.50677 0.25379 0.50946 0.27338 0.50843 0.24618 0.50869 0.19405 0.51214 0.22344 0.50908 0.25202 0.50625 0.23135 0.51360 0.20538 0.51214 0.25156 0.50628 0.23176 0.50777 0.26082 0.50660 0.25080 0.50985 0.26841 0.51243 0.25581 0.50654 0.23184 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 O O O O O O O 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 -0.265691 -0.198750 -0.221416 -0.291161 -0.194665 -0.192399 -0.218768 0.409163 -0.169978 -0.167724 -0.533237 -0.261990 -0.773889 -0.051356 -0.139135 0.344922 -0.621206 -0.349061 0.276422 0.104282 0.074844 -0.692430 0.192703 0.348515 -0.764038 -0.624005 0.237141 0.256134 0.263936 0.251964 0.237455 0.239445 0.217160 0.245389 0.297264 0.264427 0.238904 0.262405 0.281023 0.236300 0.261966 0.231414 0.242604 0.221738 0.231762 0.261618 0.00000 1.39138947e-01 -4.63135160e-01 -3.92227969e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3537 -1.1772 -9.9694 10.0449 -123.1067 -185.3758 -155.7555 -1.9295 -3.9358 -4.8664 31.6393 -30.6298 -1.0095 -1.9295 -3.9358 -4.8664 -52.2246 41.7858 26.5185 -19.9052 -5.4754 -43.9505 9.1913 -3.5107 -62.0994 8.0969 -6489.6565 -3861.8033 -1042.2419 216.2086 -38.0132 536.3045 -119.4789 45.9445 -139.5238 -1928.3079 -1429.4567 -811.5199 -42.1169 -17.6676 131.5323 0 -1260.9395447 8.684E-9 3.643E-5 23.5230488,-22.7725099,-0.750539,-1.4345452,-2.9261999,-3.6180351 C01 [X(C19H20O7)] 0.1391389 -0.4631352 -3.9222797 @ -0.000003592 0.000047825 0.000042653 0.000027548 -0.000043332 -0.000013122 -0.000064657 -0.000025193 0.000003884 -0.000124694 0.000004159 -0.000009384 0.000057823 -0.000062316 -0.000062488 -0.000006587 0.000012057 -0.000016243 -0.000010884 -0.000035935 -0.000004520 0.000062751 -0.000103629 -0.000071002 -0.000040395 0.000005605 0.000018115 -0.000006609 -0.000004915 0.000019190 -0.000035666 0.000057768 0.000013348 0.000017451 0.000023980 0.000020196 -0.000029317 -0.000007883 0.000028753 0.000065833 0.000022043 0.000016916 0.000039462 0.000005126 -0.000053871 -0.000003020 -0.000013507 -0.000078349 0.000031263 0.000021793 0.000003617 -0.000018680 -0.000004586 0.000020498 -0.000030498 0.000011374 -0.000041358 -0.000117648 0.000106042 0.000128625 0.000065747 -0.000068986 0.000051035 0.000060854 -0.000016439 0.000036883 0.000091242 0.000022058 0.000021911 -0.000058083 -0.000027777 -0.000076595 0.000040088 0.000044428 0.000042781 0.000023942 0.000018229 -0.000011038 0.000015535 0.000000208 0.000000799 0.000024379 0.000015145 0.000007363 0.000011032 -0.000009281 -0.000000550 0.000001859 -0.000005354 0.000019188 -0.000018289 -0.000002610 0.000008433 0.000010803 -0.000013996 -0.000015327 -0.000006109 0.000014756 -0.000009800 0.000014356 0.000006571 0.000017730 -0.000004259 -0.000007274 -0.000005517 -0.000007945 -0.000000853 0.000013357 -0.000017230 -0.000008648 -0.000010690 -0.000002845 0.000005416 -0.000012062 0.000012364 -0.000002207 -0.000006380 -0.000019966 0.000007135 -0.000014412 -0.000009521 0.000006784 -0.000017728 -0.000008721 0.000004334 -0.000006912 0.000002203 -0.000002160 -0.000012760 -0.000000537 -0.000014183 -0.000001721 -0.000015175 0.000006370 0.000016491 -0.000015609 0.000011861 0.000000061 340.19909999999976 AuxInfo=1/0/N:26,25,22,13,18,17,11,24,16,19,15,14,12,10,9,23,20,21,8,7,5,6,3,4,2,1/CRV:1.3,3.3,5.3,8.3,9.3,10.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:46OOOOO1O1O1CCCCCCCCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s9;s8;s10;s8;s4s12;s3s11;s12;s14;s15;s17s18;s2s5s16;s3s6s19;s16;s4s7;s23;s24;s24;s9;s10;s11;s11;s12;s13;s13;s13;s14;s15;s17;s17;s18;s22;s22;s25;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000264743 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H20O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.19909999999976 0 1 AuxInfo=1/0/N:26,25,22,13,18,17,11,24,16,19,15,14,12,10,9,23,20,21,8,7,5,6,3,4,2,1/CRV:1.3,3.3,5.3,8.3,9.3,10.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:46OOOOO1O1O1CCCCCCCCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s9;s8;s10;s8;s4s12;s3s11;s12;s14;s15;s17s18;s2s5s16;s3s6s19;s16;s4s7;s23;s24;s24;s9;s10;s11;s11;s12;s13;s13;s13;s14;s15;s17;s17;s18;s22;s22;s25;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9820.inp" -scrdir="/scratch/" chk=000264743-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 000264743 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000299 0.000076 0.072029 0.025427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.725303e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2464.8266195027 300 704 300 95 95 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 46 46 46 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 0 340.19909999999976 AuxInfo=1/0/N:26,25,22,13,18,17,11,24,16,19,15,14,12,10,9,23,20,21,8,7,5,6,3,4,2,1/CRV:1.3,3.3,5.3,8.3,9.3,10.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:46OOOOO1O1O1CCCCCCCCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s9;s8;s10;s8;s4s12;s3s11;s12;s14;s15;s17s18;s2s5s16;s3s6s19;s16;s4s7;s23;s24;s24;s9;s10;s11;s11;s12;s13;s13;s13;s14;s15;s17;s17;s18;s22;s22;s25;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.002695 0.000000 4.795107 5.540894 0.000000 6.403665 4.359880 5.910506 0.000000 4.934818 2.332319 7.763130 4.828112 0.000000 6.186351 5.749921 2.348633 4.885136 7.656888 0.000000 6.688842 3.974426 6.705205 2.337858 4.015422 5.427148 0.000000 1.515967 3.756006 3.792141 6.102471 5.802760 5.465144 6.852916 0.000000 1.504924 2.444458 4.471964 5.064918 4.335309 5.566349 5.681561 1.518149 0.000000 2.589071 1.497553 4.292011 3.855559 3.572902 4.727888 4.201997 2.714324 1.524815 0.000000 2.531829 4.355870 2.466094 6.278735 6.623362 4.403573 6.946308 1.530358 2.660136 3.222517 0.000000 3.965865 2.452302 4.838614 2.514728 3.673140 4.835610 3.522549 3.764199 2.576659 1.576046 4.290678 0.000000 2.549973 5.024914 4.723830 7.107589 6.824111 6.615715 8.122692 1.521220 2.613974 4.018645 2.592980 4.784870 0.000000 5.121478 3.432161 4.546516 1.483040 4.591661 3.832139 2.753341 4.757726 3.851743 2.616909 4.820895 1.574061 5.871666 0.000000 3.894564 5.157701 1.495242 5.887211 7.352224 3.558867 6.934658 2.609198 3.510155 3.780549 1.562722 4.346905 3.308913 4.500771 0.000000 4.540355 2.363507 6.296669 2.849209 2.480918 6.175149 3.319943 4.737987 3.295049 2.409336 5.509220 1.519398 5.665553 2.599003 5.782806 0.000000 5.618593 4.657130 3.793397 2.387918 6.067945 3.097464 4.079160 4.843545 4.367185 3.487083 4.634031 2.614343 5.778609 1.555118 3.824412 3.917388 0.000000 4.143455 4.739985 2.371403 4.644486 6.691219 3.529001 6.046002 2.883657 3.205725 3.247400 2.540480 3.278483 3.555478 3.386657 1.513111 4.761101 2.588543 0.000000 4.843824 4.661617 2.368797 3.752923 6.513351 2.481035 5.093946 3.855790 3.824190 3.280434 3.345843 3.047982 4.788132 2.529261 2.359077 4.552549 1.501726 1.359412 0.000000 4.110061 1.419458 6.602804 3.949754 1.240283 6.568976 3.549338 4.768120 3.286626 2.393675 5.540153 2.463645 5.843746 3.490388 6.164639 1.499809 4.907186 5.455800 5.291901 0.000000 5.239023 5.196603 1.431135 4.712326 7.227921 1.241814 5.561517 4.353188 4.576999 3.973229 3.339989 4.150162 5.420420 3.464474 2.369566 5.602739 2.622227 2.322744 1.500010 6.062750 0.000000 5.707145 3.642149 7.424735 3.073196 3.012268 7.191616 3.774857 5.843013 4.423703 3.725278 6.707018 2.593898 6.569257 3.402416 6.858877 1.354994 4.593413 5.682034 5.466247 2.494889 6.648001 0.000000 7.034159 4.519438 6.821014 1.417259 4.519107 5.551582 1.252202 6.991386 5.828959 4.458197 7.157889 3.363581 8.118625 2.463439 6.941518 3.212604 3.611902 5.837996 4.882512 3.935741 5.597001 3.342968 0.000000 8.401935 5.860242 8.148688 2.400812 5.446056 6.764816 2.462606 8.330568 7.135513 5.845467 8.560645 4.605375 9.358669 3.774132 8.251800 4.242054 4.680439 7.042879 6.087604 5.061064 6.868941 3.907411 1.497343 0.000000 8.975150 6.732632 8.474949 2.742578 6.416677 7.183908 3.785468 8.696931 7.584922 6.466928 8.972010 5.021505 9.544569 4.220676 8.469171 4.798923 4.743258 7.115711 6.233605 5.918479 7.191046 4.224645 2.598307 1.514705 0.000000 9.253330 6.496396 9.192517 3.647049 5.744107 7.694198 2.874134 9.345190 8.087572 6.739182 9.572782 5.657005 10.441554 4.892783 9.374153 5.091823 5.909822 8.245245 7.262222 5.625190 7.913750 4.728744 2.437369 1.362066 2.539916 0.000000 2.174829 2.850432 5.402786 5.215770 4.202546 6.448940 5.994381 2.236271 1.102457 2.204046 3.600832 2.737542 2.756918 4.225635 4.314855 3.102389 4.798912 3.786188 4.469526 3.254665 5.437555 3.983500 6.004033 7.173008 7.506657 8.136456 0.000000 2.868801 2.072907 3.486615 4.056050 4.294998 3.829584 4.221636 2.858466 2.189461 1.100027 2.806345 2.249049 4.319826 2.656540 3.301830 3.281592 3.312661 3.042202 2.863569 3.184552 3.170685 4.604470 4.611939 6.079510 6.773492 6.945774 3.118445 0.000000 2.585036 3.830476 2.432210 5.986179 6.160520 3.950617 6.315036 2.160031 2.785279 2.890757 1.102914 4.128197 3.506999 4.506831 2.162517 5.283584 4.530433 2.981814 3.362056 5.127383 3.094487 6.572490 6.689961 8.148970 8.725963 9.060419 3.864378 2.190148 0.000000 2.968790 5.222976 2.957683 7.379082 7.484041 5.104027 7.978639 2.157786 3.509230 4.228878 1.104649 5.373956 2.777815 5.916518 2.197555 6.539322 5.677649 3.458945 4.318513 6.465602 4.110819 7.739437 8.239213 9.653423 10.074029 10.647079 4.380071 3.799561 1.768941 0.000000 4.097557 3.308342 4.858405 2.971067 4.467911 5.146319 4.468092 3.581169 2.597221 2.214754 4.243657 1.105800 4.299431 2.182279 4.115088 2.164077 2.625171 2.861890 2.947752 3.296006 4.287769 2.862053 4.081922 5.146869 5.255533 6.314177 2.515925 2.910677 4.363523 5.301426 0.000000 2.944971 5.753207 5.034717 8.100898 7.615876 7.122297 9.002034 2.166040 3.461707 4.845701 2.842483 5.774583 1.104994 6.805108 3.706219 6.654954 6.671561 4.312259 5.547261 6.691117 5.955624 7.608297 9.078113 10.362312 10.594281 11.420573 3.707880 5.007019 3.766661 2.577013 5.361277 0.000000 3.494335 5.628989 4.555932 7.011658 7.411770 6.453106 8.306781 2.185936 3.197596 4.430142 2.903354 4.900493 1.106896 5.835954 3.062671 5.920551 5.480994 3.141789 4.476903 6.350462 5.216273 6.721717 8.156213 9.325001 9.350656 10.493342 3.277385 4.693096 3.928839 3.155261 4.225511 1.786367 0.000000 2.708486 5.016507 5.698114 7.266197 6.511783 7.433947 8.267490 2.176037 2.706514 4.208678 3.535621 4.871127 1.102813 6.156850 4.292231 5.487023 6.243924 4.285738 5.459097 5.641214 6.252468 6.254542 8.231745 9.399522 9.564755 10.450448 2.424791 4.749548 4.316813 3.783374 4.346368 1.784279 1.792059 0.000000 5.136571 3.213589 4.435896 2.105189 4.498340 3.451295 2.298002 4.962090 4.095414 2.664245 4.828536 2.203643 6.256302 1.106168 4.661916 3.043405 2.217401 3.845640 2.871891 3.488049 3.334979 4.012186 2.503384 3.961811 4.722210 4.866674 4.660872 2.369997 4.274513 5.875796 3.059726 7.090424 6.349376 6.612970 0.000000 4.577149 6.176628 2.097553 6.800738 8.349468 4.280450 7.987887 3.182878 4.314117 4.794543 2.230159 5.299826 3.420249 5.474610 1.103324 6.727261 4.632774 2.207889 3.180844 7.163419 3.153186 7.734477 7.926476 9.184785 9.288833 10.349913 5.002192 4.386526 3.034585 2.409325 4.916960 3.619401 2.951106 4.467713 5.710015 0.000000 6.047060 5.212305 4.507841 2.540095 6.409971 4.060135 4.650113 5.168808 4.677184 4.018387 5.167444 2.877330 5.861471 2.167116 4.277104 4.043979 1.105138 2.842603 2.160544 5.265077 3.486280 4.446562 3.929620 4.747962 4.479484 6.071615 4.883717 4.087316 5.256357 6.198122 2.509745 6.823868 5.421291 6.223523 3.098952 4.929629 0.000000 6.542103 5.408660 4.100908 2.608322 6.737894 2.768054 4.089435 5.795055 5.368700 4.365964 5.391471 3.544275 6.778696 2.165300 4.476896 4.716790 1.103997 3.422403 2.146517 5.644380 2.738110 5.323400 3.615293 4.554502 4.619219 5.720796 5.861580 4.023986 5.177328 6.385013 3.687532 7.618824 6.461244 7.302393 2.486086 5.239948 1.790639 0.000000 4.146241 4.860786 3.416730 4.748583 6.608675 4.562394 6.358503 2.845427 3.053364 3.390672 3.032959 3.209783 3.151815 3.654715 2.293654 4.556166 2.985728 1.091261 2.194973 5.392668 3.386892 5.315273 6.021292 7.124047 7.057865 8.370450 3.322921 3.531288 3.652131 3.904215 2.467147 4.058486 2.583807 3.695290 4.334225 2.720872 2.867136 3.957850 0.000000 6.302053 4.507535 7.536518 2.911232 4.104866 7.256125 4.196467 6.194614 4.902891 4.288446 7.015855 2.904617 6.787417 3.480186 6.944370 2.149068 4.386447 5.621257 5.393446 3.505659 6.696313 1.094481 3.450069 3.768576 3.684343 4.763455 4.422533 5.113692 6.992125 8.067756 2.849377 7.870624 6.763764 6.499632 4.300751 7.740128 3.996421 5.086374 5.161390 0.000000 6.269552 4.056658 8.392947 3.939673 2.738554 8.134653 4.177053 6.607389 5.130249 4.474814 7.547438 3.560882 7.315346 4.365620 7.829599 2.121457 5.642541 6.715899 6.511215 2.703251 7.635593 1.096325 3.884723 4.242994 4.671753 4.789334 4.620374 5.374032 7.362965 8.544971 3.901370 8.319470 7.561606 6.895099 4.831968 8.719411 5.527238 6.322666 6.343727 1.879990 0.000000 8.503659 6.424288 8.373424 2.694854 6.064839 7.370108 4.109870 8.203351 7.067064 6.107674 8.634963 4.583534 8.925677 4.085162 8.174230 4.276228 4.619384 6.757850 6.056749 5.534481 7.188658 3.516613 2.900926 2.173451 1.105080 3.264867 6.853627 6.566662 8.495685 9.734920 4.655664 10.003315 8.714450 8.857350 4.783521 8.955395 4.176512 4.737300 6.541863 2.794781 4.003472 0.000000 9.042311 7.007676 7.966661 2.703479 7.036294 6.574764 4.081303 8.604584 7.641939 6.536267 8.728509 5.100909 9.441741 4.069711 8.054177 5.203432 4.245710 6.706590 5.743793 6.383712 6.641281 4.822577 2.890353 2.172630 1.104656 3.269823 7.658347 6.714412 8.515032 9.814685 5.251558 10.469245 9.153090 9.572415 4.595323 8.816273 3.956550 3.947825 6.723917 4.217036 5.442507 1.771320 0.000000 10.025032 7.710690 9.552833 3.836729 7.181170 8.189255 4.615452 9.775538 8.636657 7.526266 10.073550 6.084095 10.596744 5.317667 9.562273 5.742103 5.818363 8.198173 7.314593 6.809496 8.250705 5.027876 3.523025 2.165431 1.102896 2.665276 8.510725 7.850280 9.822640 11.175900 6.303286 11.656093 10.392984 10.577907 5.776236 10.367490 5.515667 5.633052 8.114577 4.470255 5.309181 1.792338 1.793531 0.000000 10.279785 7.530403 10.191801 4.544374 6.626580 8.647645 3.969241 10.352067 9.082703 7.772890 10.609590 6.624941 11.398141 5.876804 10.363111 6.005374 6.799350 9.183365 8.202709 6.585243 8.887915 5.471284 3.458575 2.146222 2.795076 1.095236 9.068455 8.013723 10.126573 11.691562 7.203653 12.399212 11.412719 11.371470 5.919238 11.313061 6.857938 6.566749 9.261103 5.394884 5.434886 3.561866 3.570916 2.460769 0.000000 9.047092 6.169496 9.163180 4.012852 5.358214 7.655611 2.545769 9.283783 8.010895 6.602112 9.473197 5.738755 10.475115 5.026029 9.411832 5.123093 6.188372 8.409697 7.419926 5.365027 7.931548 4.956646 2.625701 2.138584 3.533047 1.095427 8.138836 6.742612 8.857254 10.514163 6.543102 11.403095 10.629825 10.499087 4.777764 10.437731 6.516393 6.012924 8.615560 5.217840 4.932881 4.182864 4.186469 3.757206 1.878568 0.000000 C19H20O7 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 0 340.19909999999976 AuxInfo=1/0/N:26,25,22,13,18,17,11,24,16,19,15,14,12,10,9,23,20,21,8,7,5,6,3,4,2,1/CRV:1.3,3.3,5.3,8.3,9.3,10.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:46OOOOO1O1O1CCCCCCCCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s9;s8;s10;s8;s4s12;s3s11;s12;s14;s15;s17s18;s2s5s16;s3s6s19;s16;s4s7;s23;s24;s24;s9;s10;s11;s11;s12;s13;s13;s13;s14;s15;s17;s17;s18;s22;s22;s25;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3168117 0.1537997 0.1197617 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= 19306 NPrTT= 99396 LenC2= 16732 LenP2D= 52446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.07D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 289 289 290 290 290 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1260.42490579125 -1260.10975193978 0.315153851470 -1260.70228740534 -0.592535465554 -1260.81142786175 -0.109140456412 -1260.91869953739 -0.107271675642 -1260.93799206142 -0.019292524032 -1260.93903645362 -0.001044392196 -1260.93928310602 -0.000246652399 -1260.93933776629 -0.000054660276 -1260.93934765162 -0.000009885323 -1260.93946013106 -0.000112479439 -1260.93946585910 -0.000005728044 -1260.93946391214 0.000001946965 -1260.93946626637 -0.000002354235 -1260.93946633390 -0.000000067533 -1260.93946633929 -0.000000005389 -1260.93946634005 -0.000000000756 -1260.93946634012 -0.000000000072 -1260.93946634014 -0.000000000020 -1260.93946634 19 1.255159659462e+03 -7.875224244541e+03 2.894298499236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 402653184 MDV= 402467387 LenX= 402467387 LenY= 402376946 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652420 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= 760000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 4.44D+02 7.61D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 2.28D+02 3.26D+00. 138 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 8.45D-01 7.42D-02. 138 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 5.23D-04 1.23D-03. 104 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 8.40D-08 1.72D-05. 10 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 6.52D-12 2.06D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 2.55D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 669 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.839 5.355 193.092 -6.862 0.469 177.342 482.298 7.326 336.519 -21.875 -0.957 383.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12468.400S Tue Mar 6 02:38:45 2018 -18.82216 -18.82214 -18.81136 -18.79191 -18.77885 -18.77200 -18.76437 -10.04455 -10.04113 -10.03220 -10.00358 -9.99517 -9.99496 -9.99461 -9.98192 -9.96303 -9.95961 -9.95833 -9.95032 -9.94466 -9.94068 -9.93868 -9.93223 -9.92197 -9.92090 -9.90920 -1.02223 -1.02130 -1.01163 -0.98636 -0.96036 -0.94674 -0.94512 -0.80048 -0.77805 -0.75689 -0.75191 -0.72619 -0.71191 -0.69284 -0.65674 -0.64168 -0.63645 -0.61960 -0.60334 -0.58082 -0.56597 -0.55365 -0.53046 -0.52415 -0.51373 -0.49857 -0.48191 -0.47132 -0.46421 -0.46128 -0.44991 -0.44906 -0.43675 -0.43277 -0.42651 -0.42129 -0.41068 -0.40337 -0.39735 -0.39404 -0.39193 -0.39150 -0.38795 -0.38416 -0.37837 -0.37272 -0.37017 -0.36694 -0.36207 -0.35580 -0.35176 -0.34633 -0.34453 -0.34059 -0.33552 -0.32813 -0.32027 -0.30973 -0.29026 -0.28167 -0.27651 -0.26761 -0.26165 -0.25883 -0.25071 -0.24710 -0.24277 -0.23466 -0.23122 -0.11198 -0.10302 -0.09791 -0.01382 -0.01029 0.00516 0.01191 0.01222 0.02327 0.03162 0.04126 0.05784 0.06377 0.06626 0.08014 0.08079 0.08332 0.09562 0.09727 0.10095 0.10458 0.10767 0.11242 0.11484 0.11896 0.12409 0.12475 0.12902 0.13432 0.14391 0.14911 0.15078 0.15440 0.16014 0.16401 0.16925 0.17309 0.18271 0.18832 0.19441 0.19760 0.19843 0.20321 0.20718 0.21094 0.21290 0.22082 0.22531 0.22936 0.23436 0.24765 0.24899 0.25557 0.25637 0.26998 0.27063 0.27417 0.27870 0.28166 0.29034 0.29294 0.29938 0.30908 0.31114 0.32139 0.32872 0.33026 0.33645 0.33966 0.34074 0.34658 0.35400 0.36014 0.36708 0.37689 0.37985 0.38749 0.39174 0.39738 0.40354 0.40848 0.41104 0.41937 0.43110 0.43907 0.44520 0.44790 0.45173 0.46250 0.46420 0.47202 0.48302 0.48489 0.50063 0.50318 0.51210 0.52415 0.53845 0.54330 0.55116 0.55492 0.55881 0.56939 0.57659 0.59563 0.59840 0.62165 0.62995 0.63941 0.65031 0.67473 0.68888 0.71914 0.73048 0.73708 0.75413 0.75648 0.76395 0.78081 0.79192 0.79303 0.80159 0.81669 0.82333 0.83999 0.84761 0.85941 0.86610 0.87894 0.88901 0.89468 0.90357 0.91149 0.91909 0.92428 0.93574 0.94411 0.95254 0.95820 0.96909 0.97654 0.99494 1.00450 1.02271 1.03375 1.04580 1.06307 1.07489 1.07809 1.08833 1.10218 1.10405 1.11175 1.11948 1.13239 1.13992 1.16992 1.17590 1.18667 1.19136 1.21291 1.22214 1.23464 1.24690 1.29667 1.31108 1.33732 1.35486 1.38463 1.42252 1.44762 1.46202 1.63809 1.65936 1.67769 1.71532 1.75180 1.77218 1.81798 22.28966 22.34208 22.39774 22.40587 22.49410 22.50785 22.52452 22.53839 22.55252 22.56454 22.61235 22.61703 22.62628 22.63636 22.66303 22.66440 22.67826 22.69282 22.70085 41.49924 41.50260 41.51744 41.52405 41.53986 41.54927 41.56832 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 O O O O O O O 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 -0.265762 -0.198862 -0.221401 -0.291189 -0.194708 -0.192358 -0.218941 0.409240 -0.169784 -0.167862 -0.533317 -0.261926 -0.773853 -0.051157 -0.138776 0.344556 -0.621267 -0.349296 0.276646 0.104524 0.074640 -0.692088 0.192980 0.348398 -0.763981 -0.623975 0.237095 0.256083 0.263889 0.251973 0.237383 0.239430 0.217146 0.245372 0.297105 0.264358 0.238886 0.262461 0.281008 0.236274 0.261931 0.231394 0.242609 0.221736 0.231762 0.261628 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O C C C C C C C C C C C C C C C C C C C -0.265762 -0.198862 -0.221401 -0.291189 -0.194708 -0.192358 -0.218941 0.409240 0.067310 0.088221 -0.017454 -0.024543 -0.071906 0.245948 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9755 30.2224 42.5049 45.6685 59.8044 81.7201 89.6976 98.8620 101.3477 128.0466 146.4837 161.7312 170.2138 176.8202 182.9003 200.8840 228.1921 253.2889 255.4074 280.3997 291.2288 296.0212 329.0039 338.4906 353.4474 377.9960 384.8562 397.4161 401.6630 446.2320 453.8246 469.6361 494.1004 504.6666 531.2756 556.7399 566.0028 596.4400 611.7068 627.3321 636.1316 662.8610 706.4327 716.6580 727.1455 741.9419 758.0211 759.8940 778.7352 780.6115 781.6366 810.6841 834.4589 856.2908 870.6623 884.3208 908.8062 932.5385 945.7017 950.8026 957.9455 976.2583 981.7280 986.2910 996.8910 999.1414 1007.0753 1008.2237 1018.7215 1035.3727 1044.6087 1052.4543 1061.7840 1067.4907 1071.3130 1086.8630 1102.4317 1155.4959 1165.1279 1205.9404 1224.7176 1234.2953 1243.8649 1255.8383 1269.5079 1273.1163 1280.7988 1288.1066 1293.8485 1305.1487 1316.5130 1327.2189 1332.2159 1336.1974 1370.4897 1394.9972 1400.3374 1416.3759 1416.9847 1419.3071 1456.9146 1458.2364 1461.8360 1466.8485 1471.7227 1477.7183 1619.3735 1653.0676 1659.8644 1670.8526 1693.9332 1698.6881 2980.2681 2989.1406 3012.0780 3015.7431 3022.3157 3034.3882 3048.7978 3051.3388 3067.7106 3071.1194 3081.8969 3086.2441 3093.1587 3098.0325 3098.7620 3100.9223 3105.9186 3185.4664 3212.2266 3218.4063 5.4987 4.9951 4.4682 7.0354 4.7329 6.0316 5.8049 6.9019 4.5655 4.8952 4.1072 3.4802 1.1030 1.5584 2.3932 4.7990 4.1661 3.3912 4.9487 3.8959 3.7905 5.3449 4.0218 3.9219 4.5744 3.0875 3.2559 4.6480 4.1799 4.3687 4.4888 4.0820 3.9917 4.2901 5.7102 3.0492 3.6944 3.8108 6.4810 1.6226 6.7497 2.3807 4.2695 4.7994 5.8070 7.2350 3.8847 5.1354 2.0439 2.7055 3.2513 6.3029 3.0274 2.4535 1.6182 3.1271 4.1178 2.5118 2.1959 2.8834 3.0678 3.7904 1.7680 2.0057 1.3183 2.5020 1.4263 3.6585 2.5147 2.4740 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