Gaussian 09 GINC-KIMIK2069 CBGUSER 000210586 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 297.1821609999998 0 1 AuxInfo=1/0/N:16,19,20,15,10,17,18,8,12,14,9,13,11,7,6,4,5,3,2,1/E:(2,3)(6,7)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,15.1,19.4,20.1/rA:42S1P4OOOO1NCC3CC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s7;s8;s6s7;s9;s3s12;s11s13;s9;s10;s4;s5;s17;s18;s8;s8;s10;s10;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31440.inp" -scrdir="/scratch/" chk=000210586.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210586 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 32 31 16 16 16 16 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 5 13 17 18 11 8 9 11 10 21 22 12 15 16 23 24 14 13 25 14 26 27 28 29 30 31 32 19 33 34 20 35 36 37 38 39 40 41 42 1.8961 1.6744 1.6295 1.6314 1.374 1.4639 1.4703 1.2173 1.4942 1.3917 1.471 1.537 1.1094 1.1218 1.3808 1.4935 1.5243 1.1105 1.1091 1.4347 1.4238 1.0858 1.3689 1.096 1.1013 1.1008 1.1044 1.0978 1.097 1.0955 1.513 1.1044 1.1122 1.5158 1.1075 1.1068 1.0969 1.1074 1.1005 1.0957 1.1002 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 8 8 9 7 7 7 10 10 21 7 7 12 8 8 8 16 16 23 6 6 7 9 9 13 3 3 12 11 11 13 9 9 9 27 27 28 10 10 10 30 30 31 4 4 4 19 19 33 5 5 5 20 20 35 17 17 17 37 37 38 18 18 18 40 40 41 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 5 4 5 5 13 17 18 9 11 11 10 21 22 21 22 22 12 15 15 16 23 24 23 24 24 7 14 14 13 25 25 12 14 14 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 19 33 34 33 34 34 20 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 114.4706 121.0398 118.1474 102.957 96.9421 99.4508 121.937 118.8989 116.4735 121.2751 116.8053 121.8955 111.303 109.9008 107.7737 111.5202 109.6212 106.5389 120.0574 119.2984 120.6437 110.8351 109.4885 110.4655 109.9749 110.1816 105.7719 116.383 127.9021 115.712 119.3903 121.8749 118.7348 112.4696 125.2721 122.1894 120.7466 114.8799 124.3505 111.6574 111.9916 111.9567 106.7261 107.4053 106.7816 111.5948 110.9866 112.1576 106.9492 107.5076 107.3843 110.566 111.1535 99.2859 113.3852 112.1742 109.426 102.5213 109.6952 108.611 112.2259 112.2628 111.1191 111.5066 111.3365 113.1182 106.7799 107.1009 106.6365 111.533 110.9786 111.3105 108.2038 108.2417 106.3687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 9 9 9 11 11 11 8 8 11 11 8 8 9 9 7 7 7 21 21 21 22 22 22 7 7 15 15 7 7 7 12 12 12 8 8 8 23 23 23 24 24 24 6 6 7 7 9 9 25 25 3 3 12 12 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 3 3 4 4 4 5 5 5 13 13 17 17 17 18 18 18 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 13 13 17 17 17 18 18 18 12 14 19 33 34 20 35 36 10 21 22 10 21 22 12 15 12 15 6 14 6 14 16 23 24 16 23 24 16 23 24 13 25 13 25 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 26 13 26 3 14 3 14 11 26 11 26 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 64.7319 -68.5851 -169.9904 20.5704 149.9567 -110.6025 49.8956 -72.6791 -177.1123 -148.8708 34.1048 -83.1001 43.751 158.8776 -177.3877 -57.9782 63.6465 77.6402 -46.4089 -162.1283 -100.6046 135.3463 19.6268 -178.243 2.0001 -0.0882 -179.8451 -2.0917 178.4762 179.6752 0.2431 179.7302 58.2366 -57.856 -57.1427 -178.6363 65.2711 60.5957 -60.8978 -176.9905 0.4194 -179.6378 -179.827 0.1158 66.3262 -174.0489 -54.145 -113.4293 6.1957 126.0996 -60.3414 -179.5272 60.3578 60.8657 -58.3201 -178.4351 177.0797 57.8939 -62.2211 179.8811 -1.791 -0.7637 177.5642 -178.0986 -0.969 1.9569 179.0864 177.9031 -0.2595 1.1525 -177.0101 -151.476 -32.3289 87.7348 82.9204 -157.9324 -37.8687 -41.6584 77.4888 -162.4476 -176.6163 -55.8877 62.3774 65.7585 -173.5128 -55.2478 -60.2465 60.4822 178.7473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 72874 LenC2= 12522 LenP2D= 37571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.30D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00278 0.00425 0.00453 0.00545 0.00593 0.00627 0.00836 0.01007 0.01074 0.01205 0.01281 0.01650 0.01989 0.01993 0.02111 0.02138 0.02222 0.02323 0.03026 0.03678 0.04190 0.04550 0.04914 0.05373 0.05506 0.05536 0.05566 0.05622 0.05657 0.05667 0.05718 0.05785 0.05827 0.05873 0.07161 0.07411 0.08249 0.09439 0.11056 0.11442 0.11754 0.12091 0.12779 0.12948 0.13432 0.13778 0.15622 0.15770 0.15928 0.15998 0.16000 0.16000 0.16001 0.16001 0.16004 0.16012 0.16035 0.16062 0.16149 0.16205 0.16272 0.18318 0.21065 0.21322 0.21878 0.21966 0.22257 0.22692 0.23468 0.23673 0.24447 0.24983 0.25035 0.25161 0.26049 0.28056 0.28650 0.28965 0.30089 0.30675 0.30995 0.31450 0.31755 0.32464 0.32596 0.32720 0.32869 0.32935 0.32969 0.33016 0.33185 0.33211 0.33346 0.33554 0.33596 0.33675 0.33706 0.33835 0.33916 0.34039 0.34062 0.34146 0.34195 0.34506 0.35171 0.35441 0.35982 0.36508 0.37857 0.39138 0.40083 0.41608 0.45631 0.46771 0.47350 0.48241 0.50326 0.51943 0.95094 RFO step: Lambda=-1.29873267D-07. 1 2 3 0.00147889 0.00000174 0.00000000 0.00000120 0.00000015 0.00000015 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 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 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 3.89474 3.31099 3.23925 3.24776 2.67011 2.83874 2.82938 2.40828 2.81119 2.63040 2.75043 2.92265 2.08438 2.08552 2.63049 2.86087 2.91588 2.08779 2.09380 2.73644 2.69979 2.06062 2.61933 2.06215 2.09092 2.08098 2.08736 2.08938 2.08726 2.09178 2.88702 2.09083 2.08342 2.88204 2.09250 2.08934 2.09078 2.08538 2.08504 2.08956 2.08421 2.08425 2.06271 2.07215 2.05239 1.75651 1.70091 1.75324 2.16695 2.09065 2.06909 2.13314 2.00487 2.14457 1.96303 1.90875 1.86021 1.93356 1.89672 1.89917 2.09366 2.08201 2.10748 1.94278 1.88944 1.91907 1.91977 1.91998 1.87120 2.08483 2.18367 2.01464 2.08177 2.10740 2.09401 1.99710 2.16265 2.12277 2.10857 2.03478 2.13968 1.94857 1.91153 1.95687 1.87973 1.87787 1.88657 1.93654 1.93565 1.94707 1.87912 1.88261 1.88015 1.91842 1.91643 1.80661 1.94656 1.96081 1.90996 1.85142 1.90121 1.88671 1.95732 1.95437 1.91007 1.91240 1.93321 1.93964 1.88670 1.88855 1.90203 1.91379 1.93202 1.93349 1.89357 1.89491 1.89517 0.95077 -1.33484 -3.11800 0.54703 2.82671 -1.71596 0.82758 -1.39407 3.10316 -2.60908 0.57110 -1.84064 0.30694 2.34472 -2.93236 -0.82218 1.25185 1.61527 -0.54080 -2.59108 -1.48993 2.63719 0.58690 -3.11102 0.03966 -0.00874 -3.14125 -0.01940 3.13234 -3.12433 0.02741 3.12718 1.01514 -1.02383 -1.01383 -3.12586 1.11835 1.07182 -1.04021 -3.07919 -0.00875 3.13589 3.12362 -0.01492 1.16714 -3.03572 -0.94156 -1.96529 0.11503 2.20919 -1.04764 -3.13527 1.05200 1.04653 -1.04110 -3.13701 3.10390 1.01627 -1.07964 3.12278 -0.03695 -0.02961 3.09385 -3.09794 0.00604 0.04062 -3.13858 3.11456 -0.00778 0.01423 -3.10811 -3.01706 -0.93711 1.17988 1.13636 -3.06688 -0.94989 -1.01543 1.06451 -3.10168 -3.11937 -1.03077 1.07263 1.09026 -3.10432 -1.00092 -1.06495 1.02365 3.12705 -0.00002 -0.00002 -0.00007 -0.00007 0.00004 0.00002 0.00001 0.00007 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00006 0.00007 0.00006 -0.00006 0.00000 0.00006 0.00002 0.00002 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 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0.00000 -0.00016 -0.00019 -0.00012 -0.00007 -0.00010 -0.00003 -0.00018 -0.00028 -0.00020 -0.00025 0.00018 0.00012 0.00003 0.00003 -0.00005 0.00001 -0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00001 0.00009 -0.00004 -0.00002 -0.00005 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00010 0.00004 0.00002 -0.00002 -0.00001 -0.00035 -0.00041 0.00052 0.00044 -0.00016 0.00004 0.00040 0.00014 0.00025 -0.00011 0.00007 0.00002 0.00002 0.00007 -0.00010 0.00004 -0.00010 0.00007 0.00002 -0.00004 0.00002 0.00005 -0.00004 0.00009 0.00002 -0.00003 -0.00009 0.00007 -0.00006 0.00000 -0.00009 0.00007 0.00002 -0.00009 -0.00005 0.00015 -0.00010 0.00004 0.00006 -0.00005 -0.00001 0.00000 0.00003 -0.00003 0.00007 0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00033 -0.00003 0.00015 -0.00019 0.00027 0.00015 0.00011 0.00003 -0.00015 -0.00004 0.00008 -0.00003 -0.00003 0.00019 -0.00032 0.00022 -0.00021 0.00016 -0.00009 0.00007 -0.00006 0.00003 0.00001 0.00005 0.00113 0.00155 0.00147 0.00104 0.00066 0.00060 -0.00057 -0.00030 -0.00072 -0.00008 -0.00039 -0.00300 -0.00347 -0.00324 0.00138 0.00141 0.00130 -0.00051 -0.00062 -0.00069 0.00030 0.00019 0.00013 0.00121 0.00077 0.00034 -0.00011 -0.00064 -0.00096 0.00018 -0.00014 0.00049 0.00047 0.00055 0.00063 0.00060 0.00069 0.00067 0.00065 0.00074 -0.00028 -0.00033 0.00017 0.00012 -0.00020 -0.00020 -0.00012 -0.00065 -0.00064 -0.00057 0.00071 0.00069 0.00070 0.00071 0.00069 0.00069 0.00059 0.00057 0.00057 -0.00044 -0.00026 -0.00010 0.00009 -0.00025 0.00005 -0.00021 0.00009 0.00047 0.00027 0.00014 -0.00005 -0.00140 -0.00102 -0.00091 -0.00101 -0.00063 -0.00052 -0.00126 -0.00088 -0.00077 -0.00053 -0.00051 -0.00045 -0.00061 -0.00060 -0.00053 -0.00060 -0.00059 -0.00052 3.89456 3.31071 3.23904 3.24751 2.67029 2.83886 2.82941 2.40831 2.81114 2.63041 2.75040 2.92269 2.08439 2.08551 2.63048 2.86090 2.91590 2.08782 2.09379 2.73653 2.69975 2.06060 2.61928 2.06210 2.09090 2.08097 2.08737 2.08938 2.08725 2.09178 2.88702 2.09085 2.08339 2.88203 2.09252 2.08933 2.09081 2.08528 2.08507 2.08958 2.08418 2.08424 2.06236 2.07174 2.05291 1.75695 1.70076 1.75328 2.16735 2.09079 2.06934 2.13303 2.00494 2.14458 1.96305 1.90883 1.86011 1.93360 1.89662 1.89924 2.09368 2.08197 2.10750 1.94283 1.88940 1.91915 1.91979 1.91996 1.87111 2.08489 2.18361 2.01464 2.08168 2.10747 2.09403 1.99701 2.16260 2.12292 2.10847 2.03483 2.13974 1.94852 1.91152 1.95687 1.87976 1.87784 1.88664 1.93658 1.93564 1.94705 1.87912 1.88259 1.88016 1.91808 1.91640 1.80676 1.94637 1.96108 1.91011 1.85153 1.90124 1.88656 1.95728 1.95446 1.91004 1.91236 1.93340 1.93932 1.88692 1.88833 1.90219 1.91370 1.93208 1.93344 1.89360 1.89492 1.89522 0.95190 -1.33329 -3.11653 0.54807 2.82737 -1.71535 0.82701 -1.39437 3.10243 -2.60916 0.57071 -1.84364 0.30346 2.34149 -2.93099 -0.82077 1.25315 1.61476 -0.54142 -2.59177 -1.48962 2.63738 0.58703 -3.10980 0.04043 -0.00840 -3.14136 -0.02003 3.13137 -3.12415 0.02726 3.12767 1.01561 -1.02328 -1.01320 -3.12526 1.11904 1.07249 -1.03957 -3.07845 -0.00904 3.13556 3.12379 -0.01480 1.16694 -3.03591 -0.94168 -1.96594 0.11439 2.20862 -1.04693 -3.13458 1.05270 1.04724 -1.04041 -3.13632 3.10448 1.01684 -1.07907 3.12234 -0.03721 -0.02971 3.09393 -3.09819 0.00609 0.04042 -3.13849 3.11503 -0.00751 0.01438 -3.10816 -3.01845 -0.93813 1.17897 1.13536 -3.06751 -0.95040 -1.01669 1.06363 -3.10245 -3.11990 -1.03129 1.07219 1.08965 -3.10492 -1.00145 -1.06556 1.02306 3.12653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000017 0.006148 0.001479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.603413e-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 1 2 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 5 13 17 18 11 8 9 11 10 21 22 12 15 16 23 24 14 13 25 14 26 27 28 29 30 31 32 19 33 34 20 35 36 37 38 39 40 41 42 2.061 1.7521 1.7141 1.7186 1.413 1.5022 1.4972 1.2744 1.4876 1.3919 1.4555 1.5466 1.103 1.1036 1.392 1.5139 1.543 1.1048 1.108 1.4481 1.4287 1.0904 1.3861 1.0912 1.1065 1.1012 1.1046 1.1056 1.1045 1.1069 1.5277 1.1064 1.1025 1.5251 1.1073 1.1056 1.1064 1.1035 1.1034 1.1057 1.1029 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 1 1 1 3 3 4 2 2 2 8 8 9 7 7 7 10 10 21 7 7 12 8 8 8 16 16 23 6 6 7 9 9 13 3 3 12 11 11 13 9 9 9 27 27 28 10 10 10 30 30 31 4 4 4 19 19 33 5 5 5 20 20 35 17 17 17 37 37 38 18 18 18 40 40 41 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 5 4 5 5 13 17 18 9 11 11 10 21 22 21 22 22 12 15 15 16 23 24 23 24 24 7 14 14 13 25 25 12 14 14 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 19 33 34 33 34 34 20 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.1844 118.7253 117.5933 100.6408 97.455 100.4532 124.157 119.7852 118.5502 122.2201 114.8706 122.8746 112.4736 109.3634 106.5823 110.7847 108.6738 108.8145 119.9579 119.2906 120.7494 111.3131 108.2568 109.9543 109.9949 110.0068 107.2119 119.4519 125.1151 115.4302 119.2765 120.7453 119.9779 114.4255 123.9107 121.6259 120.8121 116.5846 122.5948 111.6451 109.5228 112.1202 107.7005 107.594 108.0925 110.9555 110.9045 111.5588 107.6657 107.8656 107.7246 109.9171 109.8032 103.5114 111.5296 112.3461 109.4325 106.0784 108.9312 108.1005 112.1461 111.9774 109.4389 109.5722 110.7647 111.1334 108.0997 108.2057 108.9783 109.652 110.6965 110.7811 108.4937 108.5704 108.5855 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 9 9 9 11 11 11 8 8 11 11 8 8 9 9 7 7 7 21 21 21 22 22 22 7 7 15 15 7 7 7 12 12 12 8 8 8 23 23 23 24 24 24 6 6 7 7 9 9 25 25 3 3 12 12 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 3 3 4 4 4 5 5 5 13 13 17 17 17 18 18 18 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 13 13 13 17 17 17 18 18 18 12 14 19 33 34 20 35 36 10 21 22 10 21 22 12 15 12 15 6 14 6 14 16 23 24 16 23 24 16 23 24 13 25 13 25 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 26 13 26 3 14 3 14 11 26 11 26 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 54.4749 -76.481 -178.6482 31.3425 161.9586 -98.317 47.4166 -79.8742 177.7977 -149.4892 32.7218 -105.4611 17.5863 134.3427 -168.012 -47.1075 71.7255 92.5483 -30.9854 -148.4581 -85.3665 151.0998 33.6271 -178.2481 2.2722 -0.5007 -179.9804 -1.1113 179.4697 -179.0108 1.5702 179.174 58.1634 -58.6613 -58.088 -179.0986 64.0767 61.4107 -59.5999 -176.4246 -0.5016 179.673 178.9704 -0.855 66.8724 -173.9337 -53.9474 -112.6031 6.5908 126.5771 -60.0253 -179.6377 60.2752 59.9619 -59.6505 -179.7375 177.8403 58.228 -61.8591 178.9219 -2.1172 -1.6965 177.2643 -177.4991 0.346 2.3276 -179.8273 178.4511 -0.4458 0.8154 -178.0815 -172.8646 -53.6925 67.6022 65.1087 -175.7192 -54.4245 -58.18 60.9921 -177.7132 -178.7267 -59.059 61.4574 62.4676 -177.8647 -57.3483 -61.0172 58.6506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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7.530499 6.969952 8.032785 5.082786 6.320386 4.905564 4.141094 8.482870 9.291446 1.527746 6.217553 0.000000 4.965827 4.033350 4.640948 4.996214 2.415062 9.400027 8.767796 10.246414 8.001640 10.844465 8.387960 6.612562 6.029964 7.004179 8.882800 12.379014 5.725024 1.525109 7.135998 0.000000 8.010875 7.535630 6.152102 7.794150 8.759816 3.724140 2.125490 1.103004 2.665522 2.195288 3.363182 4.033442 4.787922 4.541251 2.521161 2.794061 8.855816 9.266969 8.428630 10.628939 0.000000 7.588197 7.181732 6.079828 7.134668 8.594827 2.299573 2.089987 1.103608 3.332295 2.168619 2.523351 4.464525 4.685894 3.934913 3.898430 2.788647 7.973453 9.336143 7.294901 10.714625 1.794361 0.000000 6.754537 7.036460 6.247452 7.365540 8.596686 2.792451 2.743569 2.164062 3.780221 1.104812 2.993627 4.758271 4.920131 4.209000 4.358162 2.183425 8.038407 9.131450 7.304699 10.627635 3.089511 2.475585 0.000000 7.171537 7.367350 6.300634 7.988482 8.737479 4.040673 2.775255 2.188429 3.211187 1.107990 3.721225 4.348993 5.003017 4.765974 3.203622 2.185955 8.890935 9.030235 8.412722 10.515199 2.563889 3.088833 1.781208 0.000000 5.141041 4.222977 2.580942 5.198319 4.794398 5.239991 3.403911 4.680968 2.163019 5.424315 3.967410 1.090434 2.187915 3.436076 2.747740 6.827976 6.608960 4.877664 7.029079 6.140608 4.756129 5.431803 5.674690 5.024833 0.000000 3.716642 2.991752 2.773823 2.633895 4.557314 2.670571 3.435609 4.644496 3.926961 5.318648 2.168414 3.460619 2.177535 1.091241 5.440352 6.688869 3.415411 5.646852 3.063088 6.932455 5.469456 4.605425 4.821515 5.635275 4.355158 0.000000 7.947486 7.184756 5.534302 7.700980 8.036453 5.137168 2.885553 3.010245 2.179886 3.984104 4.260729 3.220425 4.446936 4.857746 1.106465 4.804467 9.008816 8.305148 8.966351 9.540931 2.275186 3.815690 4.823420 3.767517 3.449072 5.918826 0.000000 7.092509 6.468390 4.848252 7.346204 7.150970 5.748296 3.409595 4.008219 2.149143 4.619558 4.647404 2.601603 4.026185 4.840129 1.101209 5.699811 8.705744 7.138969 8.878962 8.373390 3.612942 4.975926 5.287023 4.040077 2.360465 5.916885 1.782651 0.000000 7.416368 7.120674 5.657213 7.886895 8.129804 5.041154 2.806262 2.811398 2.184347 3.062862 4.206017 3.303775 4.517182 4.876060 1.104583 3.996252 9.092398 8.250615 8.972327 9.612464 2.414293 3.888153 3.889077 2.419311 3.576771 5.947903 1.784160 1.785570 0.000000 9.195050 9.240520 8.271758 9.339971 10.753046 4.179146 4.192784 2.812192 5.263989 2.196286 4.687269 6.520984 6.867769 6.115311 5.380170 1.105650 10.019681 11.364640 9.160609 12.821437 3.147015 2.596314 2.536860 3.109566 7.402171 6.718371 5.361503 6.439815 4.831312 0.000000 9.136471 9.485487 8.564706 9.874666 10.984200 5.071504 4.707008 3.515711 5.513783 2.194794 5.350476 6.730953 7.212662 6.645171 5.435538 1.104528 10.569240 11.393718 9.793278 12.893747 3.813657 3.795469 2.533529 2.526287 7.489623 7.320669 5.667220 6.356822 4.603060 1.784274 0.000000 9.521860 9.505007 8.318117 9.846043 10.874621 5.102108 4.213119 2.823913 4.870844 2.204861 5.185801 6.231093 6.932426 6.516768 4.490702 1.106921 10.725164 11.293560 10.076275 12.737557 2.614673 3.176239 3.113326 2.560518 6.918725 7.331166 4.421898 5.459111 3.747987 1.788482 1.785972 0.000000 3.100647 2.790918 4.393010 2.146380 3.441207 6.545466 7.358324 8.642463 7.490973 9.099650 6.191777 6.507838 5.131889 4.926246 8.934669 10.508722 1.106422 4.626090 2.190620 5.343308 9.461491 8.648672 8.437749 9.236214 6.922851 4.064482 9.554907 9.074038 9.480223 10.573564 10.963636 11.233110 0.000000 4.577062 3.522850 4.709153 2.060579 3.922306 6.632403 7.543516 8.800049 7.733017 9.514459 6.343569 6.792220 5.405850 5.120065 9.184895 10.863475 1.102496 5.349833 2.197788 5.862999 9.543395 8.654122 8.940653 9.787888 7.242046 4.203260 9.619552 9.376996 9.863886 10.804041 11.460320 11.522514 1.803145 0.000000 3.079754 2.897362 3.712829 4.371100 2.131577 8.088648 7.520016 8.951627 6.853658 9.302665 7.115035 5.545345 4.918516 5.804056 7.807082 10.842376 5.072778 1.107303 6.223108 2.196656 9.455059 9.481547 8.986667 8.917238 5.225619 5.774187 8.635323 7.397458 8.353908 11.336619 11.231328 11.294652 4.544421 5.611823 0.000000 4.053339 3.078227 3.016265 4.467319 2.119619 7.815468 6.851744 8.300115 5.963763 8.862415 6.689707 4.592566 4.259671 5.428720 6.757014 10.383772 5.584342 1.105633 6.729342 2.193280 8.623550 8.880535 8.746571 8.459041 4.035228 5.639429 7.472728 6.222345 7.453561 10.902292 10.897421 10.681597 5.393541 6.014146 1.806494 0.000000 4.800274 4.644734 5.800999 3.436858 5.704499 5.904700 7.465982 8.465107 8.039811 8.899949 6.059346 7.418128 6.005817 5.206897 9.553385 10.095916 2.165778 7.008841 1.106395 7.814744 9.395334 8.164405 8.106929 9.319154 8.126714 4.123030 10.032964 9.968738 10.009767 9.904100 10.549672 10.929335 2.559921 2.525199 6.955614 7.619738 0.000000 4.789460 4.105393 4.772730 2.691102 5.308752 4.546072 6.049216 7.047922 6.661427 7.699155 4.655561 6.132893 4.762681 3.858499 8.164382 8.889701 2.178812 6.702887 1.103535 7.633211 7.907610 6.695541 7.037424 8.185703 6.914208 2.788190 8.525748 8.639681 8.697522 8.670468 9.481284 9.632656 3.106096 2.559493 6.843785 7.090778 1.789002 0.000000 3.463858 3.561680 4.547670 2.808304 5.001807 4.527447 5.929517 6.959819 6.488752 7.287971 4.562292 5.921051 4.554681 3.714552 7.989721 8.555520 2.183320 6.179758 1.103355 7.264728 7.917115 6.794035 6.492117 7.625579 6.676823 2.696504 8.559425 8.414241 8.368789 8.480646 8.974338 9.389040 2.514415 3.113491 6.036182 6.625671 1.790055 1.796420 0.000000 5.584913 4.894864 5.375823 6.014248 3.390202 10.169050 9.370090 10.826554 8.500711 11.355150 9.109410 7.127510 6.711509 7.773425 9.247854 12.883846 6.752780 2.164007 8.131069 1.105749 11.159882 11.377714 11.180959 10.930092 6.532467 7.792092 9.943566 8.634517 9.932939 13.400851 13.355517 13.202127 6.307456 6.939432 2.550557 2.537816 8.810697 8.656081 8.182980 0.000000 5.641192 4.348014 4.710982 5.064693 2.652317 9.507027 8.822815 10.301134 8.028999 11.041339 8.477681 6.642228 6.101698 7.102955 8.876683 12.555829 5.902260 2.175160 7.341228 1.102914 10.612870 10.728722 10.891809 10.761122 6.140034 7.053672 9.424500 8.358746 9.699009 12.960023 13.150641 12.856903 5.702112 5.887984 3.109812 2.537267 8.049012 7.704426 7.587948 1.792424 0.000000 5.000705 4.234452 5.189324 4.997431 2.673843 9.742266 9.354488 10.836003 8.710156 11.400866 8.824355 7.332919 6.582927 7.402014 9.696289 12.940696 5.443280 2.176246 6.901529 1.102940 11.299837 11.236346 11.090843 11.126025 6.976200 7.173801 10.366871 9.260517 10.403370 13.332172 13.431712 13.371806 4.931045 5.500101 2.533943 3.107846 7.446795 7.497473 7.098724 1.793307 1.791175 0.000000 0.4632379 0.1369659 0.1181884 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= 248 249 249 249 249 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 72874 LenC2= 12307 LenP2D= 36620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.41D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 247 248 249 249 249 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1601.66380071215 -1601.57455795465 0.089242757499 -1601.99012021917 -0.415562264521 -1602.01874502119 -0.028624802015 -1602.23714243105 -0.218397409864 -1602.24380964759 -0.006667216535 -1602.24720504216 -0.003395394575 -1602.24769144306 -0.000486400898 -1602.24771882785 -0.000027384786 -1602.24772195976 -0.000003131910 -1602.24793106153 -0.000209101773 -1602.24793223347 -0.000001171944 -1602.24793162755 0.000000605919 -1602.24793330271 -0.000001675151 -1602.24793335328 -0.000000050577 -1602.24793335762 -0.000000004336 -1602.24793335794 -0.000000000321 -1602.24793335805 -0.000000000109 -1602.24793335808 -0.000000000035 -1602.24793336 19 1.597399654973e+03 -7.729745433983e+03 2.551270250169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. -3.62240057e-01 -1.29310862e+00 2.64642506e-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 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006049997 0.018517101 0.085452735 -0.002143309 -0.010778333 -0.027358127 -0.003692470 -0.016042912 -0.013937172 0.002040246 0.017732453 -0.024256038 0.028173873 -0.016638853 -0.010286830 -0.019080017 0.077865871 -0.010894900 0.002276217 -0.008686506 -0.001664230 0.005183165 0.006230970 -0.006381725 -0.002360094 0.004498989 -0.000382296 0.004420402 0.001806261 0.004957223 0.001282149 -0.063822699 0.008827366 0.001747996 0.002062156 0.000396172 -0.018512359 -0.016353655 -0.003632878 0.002536253 0.015821664 -0.002236465 -0.009430567 -0.009843125 0.002142872 -0.005102538 0.002881573 0.003961295 0.008710687 0.015195777 -0.019381552 0.010178880 -0.008985882 -0.004441772 -0.011205243 0.009612300 0.007132859 0.006359772 -0.005919172 -0.002314939 0.001809038 -0.001118229 0.003153721 0.004700778 -0.009560027 0.006104062 -0.000587748 -0.000868446 -0.003282152 -0.001615088 0.002900567 -0.000226053 -0.000561828 -0.003170991 0.000949120 -0.003835157 -0.010004771 -0.000806152 -0.002668962 0.000329461 -0.002984545 0.003661087 0.001164987 -0.000335095 0.000119785 -0.001334676 -0.001922899 0.000214839 0.004600302 -0.002658982 -0.002354482 -0.000138611 0.004830961 -0.003105546 -0.005196104 -0.004058003 0.000070531 -0.000488315 0.000871530 0.000791827 0.003757061 0.008447230 -0.002135557 -0.000940238 -0.000391959 0.000777239 -0.000081648 0.002497338 0.002907175 0.005220591 -0.001340830 0.006479875 0.006382301 0.000145068 0.000878548 -0.002394028 0.001121202 0.000895684 -0.005844337 0.002898010 -0.003141413 -0.000969666 -0.001693890 0.001366327 0.002600838 0.002980721 0.085452735 0.014140575 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1602.29364568358 -1602.29373009779 -0.000084414207 -1602.29372766187 0.000002435926 -1602.29373223116 -0.000004569295 -1602.29397867475 -0.000246443590 -1602.29398096218 -0.000002287427 -1602.29397955024 0.000001411933 -1602.29398150043 -0.000001950187 -1602.29398158589 -0.000000085464 -1602.29398159307 -0.000000007176 -1602.29398159361 -0.000000000542 -1602.29398159371 -0.000000000101 -1602.29398159378 -0.000000000064 -1602.29398159373 0.000000000052 -1602.29398159 14 1.595921099225e+03 -7.595138386880e+03 2.485048055718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.069497 -76.521237 -18.815349 -18.804107 -18.802028 -18.718252 -14.056148 -9.992574 -9.986843 -9.972745 -9.964810 -9.963536 -9.935036 -9.918079 -9.910888 -9.903926 -9.899192 -9.898142 -9.892801 -9.888283 -7.670099 -6.489759 -5.696614 -5.682775 -5.682383 -4.706224 -4.705865 -4.705597 -0.992707 -0.953752 -0.938710 -0.937649 -0.875208 -0.757909 -0.721856 -0.713246 -0.702901 -0.691171 -0.674689 -0.647876 -0.633143 -0.597904 -0.571914 -0.567456 -0.566555 -0.539523 -0.515838 -0.484745 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29.116093 29.117536 29.117447 29.117664 22.045354 15.956966 15.957254 15.957312 15.960577 15.960336 15.957773 15.955513 15.952963 15.952030 15.958332 15.956639 15.956705 15.957707 18.392899 15.610586 17.448209 17.469610 17.470022 14.676818 14.676116 14.676889 2.507631 2.635116 2.647920 2.309410 2.185600 1.651851 1.704561 1.648386 1.541753 1.565359 2.093095 1.585918 1.625978 1.867845 1.658144 1.627210 1.603261 1.439496 1.838032 1.515560 1.526037 1.487226 1.536421 1.355328 1.178853 1.074737 1.036128 1.722870 1.454303 1.356290 1.194287 1.307376 1.499909 1.262827 1.386501 1.345402 1.316733 1.597061 1.309208 1.575111 1.339315 1.326371 1.716941 1.438765 1.609795 1.638647 1.895794 1.678408 1.508605 1.510673 2.125488 2.148963 1.753410 1.868242 1.855461 2.395941 1.770142 3.094410 2.034945 2.010814 2.497828 2.428596 2.559206 1.250828 1.732737 1.640992 1.835760 1.585549 1.482675 1.225006 1.129703 1.106172 1.183577 1.520225 1.233907 1.588710 1.486049 1.178403 1.127310 1.443979 1.469303 1.287377 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2.809590 2.733455 2.678047 2.994543 3.373621 2.923663 4.303801 4.143850 4.930179 5.216325 5.378739 11.793689 11.471181 11.470351 13.836474 13.839817 13.774689 25.412409 29.533572 57.405688 57.405474 57.404961 57.409985 57.412355 57.403620 57.396525 57.382043 57.382573 57.388192 57.376111 57.396128 57.389000 80.072535 105.851959 105.847233 105.843376 105.842304 431.478132 494.985731 1.595921099225D+03 PT8080.500S 2017-11-21T01:20:04.000+01:00 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 S P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.150130 0.788138 -0.490656 -0.459434 -0.449615 -0.252535 -0.241089 -0.353515 0.440319 -0.355223 0.150562 -0.534103 0.452805 -0.380093 -0.785325 -0.694552 -0.255706 -0.207523 -0.664800 -0.669804 0.207789 0.262693 0.239125 0.193650 0.261690 0.227705 0.241459 0.246810 0.235886 0.225761 0.225816 0.209803 0.234537 0.234390 0.227184 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5.12910 5.14845 5.19812 6.25337 7.28922 22.30188 22.46351 22.47732 22.49823 22.50953 22.54053 22.59968 22.61051 22.61345 22.61963 22.65707 22.68505 22.74594 31.50637 41.42622 41.47076 41.55075 41.59635 166.61728 191.48063 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.06950 -76.52124 -18.81535 -18.80411 -18.80203 -18.71825 -14.05615 -9.99257 -9.98684 -9.97275 -9.96481 -9.96354 -9.93504 -9.91808 -9.91089 -9.90393 -9.89919 -9.89814 -9.89280 -9.88828 -7.67010 -6.48976 -5.69661 -5.68277 -5.68238 -4.70622 -4.70587 -4.70560 -0.99271 -0.95375 -0.93871 -0.93765 -0.87521 -0.75791 -0.72186 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74114 1.22721 0.97901 1.00885 1.08409 0.91833 1.80461 1.80399 1.78430 0.21094 0.21094 0.21393 0.76309 0.75641 0.50860 0.91060 0.89206 0.40173 0.74234 1.22717 0.95599 1.02473 1.03398 0.45796 1.82728 1.82788 1.83087 0.16655 0.16620 0.16297 0.51559 0.52563 0.59984 0.39966 0.35828 0.30815 1.13239 0.85933 0.94000 0.94746 0.98649 1.20506 1.22300 0.25739 0.47784 0.47435 1.13247 0.85933 0.94401 0.95119 1.24222 1.01116 1.13560 0.47484 0.28945 0.42817 1.13249 0.85929 0.94569 0.95849 1.13521 1.04740 1.20133 0.43223 0.30495 0.44344 1.13251 0.85920 0.96927 0.86678 1.26574 1.05495 1.05934 0.41625 0.26039 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0.67331 0.89887 0.88274 0.93831 0.16451 0.14276 0.22336 1.17423 0.81437 0.72774 0.67520 0.86940 0.91971 0.92926 0.12810 0.20006 0.21449 0.51715 0.27175 0.50596 0.23565 0.51108 0.23517 0.51480 0.29142 0.51076 0.23094 0.50656 0.21299 0.50597 0.25043 0.50985 0.24566 0.50785 0.24859 0.50973 0.26653 0.51028 0.26549 0.51092 0.28609 0.51179 0.26271 0.51426 0.24766 0.51111 0.26060 0.51427 0.25689 0.50620 0.27785 0.50729 0.25532 0.50725 0.25051 0.50641 0.28308 0.50804 0.25459 0.50834 0.25890 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 S P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.219853 0.868934 -0.503316 -0.468436 -0.460519 -0.289989 -0.215017 -0.352703 0.406890 -0.359174 0.162626 -0.498192 0.447105 -0.437124 -0.783724 -0.683857 -0.239431 -0.215881 -0.641067 -0.652561 0.211101 0.258394 0.253749 0.193782 0.258299 0.280450 0.243595 0.244487 0.243556 0.223744 0.224229 0.202983 0.225499 0.238077 0.228283 0.228835 0.215952 0.237396 0.242236 0.210510 0.237372 0.232759 0.00000 -8.68347716e-02 -1.59590584e+00 -6.94148240e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2207 -4.0564 -0.1764 4.0662 -109.5745 -124.8045 -143.8952 11.7137 2.0462 -0.4294 16.5169 1.2869 -17.8038 11.7137 2.0462 -0.4294 -122.7203 -19.2831 -34.8968 27.1472 -32.9077 -4.8750 -62.9241 4.4450 -9.2434 -20.2554 -8707.2745 -2311.0492 -830.7575 185.8225 -113.9143 291.0649 -33.7701 -201.8526 -30.1798 -1720.0956 -1713.8737 -545.4519 -34.3979 -48.2791 62.5021 0 -1602.2939816 3.715E-9 2.853E-5 12.2799414,0.9567699,-13.2367112,8.7088638,1.5212761,-0.3192792 C01 [X(C13H22N1O4P1S1)] -0.0868348 -1.5959058 -0.0694148 @ -0.000021618 0.000025678 -0.000030840 0.000094609 -0.000019301 -0.000071736 0.000055018 0.000001232 0.000059879 -0.000018423 -0.000043687 0.000093413 -0.000101886 0.000029592 -0.000023757 -0.000012613 0.000071672 0.000018664 -0.000000090 0.000054707 -0.000017488 0.000007110 -0.000039755 0.000004280 0.000016466 0.000021918 -0.000023524 -0.000002623 -0.000008883 -0.000005823 -0.000011402 -0.000096892 -0.000025215 0.000028302 -0.000013866 0.000022553 -0.000092171 -0.000009658 -0.000039780 0.000039743 0.000032315 0.000012325 -0.000022793 -0.000028274 0.000005330 -0.000010709 0.000004802 0.000014297 0.000048286 0.000027667 -0.000025346 0.000030042 -0.000013385 -0.000014743 -0.000061348 0.000018686 -0.000055432 0.000013512 0.000010980 -0.000018572 -0.000006402 -0.000004446 -0.000000131 0.000018158 0.000001810 0.000017266 0.000007450 0.000002227 0.000015119 -0.000001411 0.000011528 0.000012609 -0.000005216 0.000006282 0.000002302 -0.000008949 -0.000022994 -0.000000869 0.000001650 0.000010536 0.000006439 0.000002587 0.000005904 -0.000004087 0.000000807 0.000005820 -0.000004041 -0.000001632 -0.000002190 0.000002334 0.000004434 0.000001917 0.000004369 0.000001874 -0.000001721 0.000006149 -0.000012838 0.000000600 0.000011177 -0.000001964 -0.000014849 0.000002007 -0.000003393 -0.000010097 0.000005687 -0.000005862 0.000011887 -0.000009844 0.000006862 -0.000001567 0.000020559 0.000021946 -0.000003455 0.000016447 0.000018362 -0.000009832 0.000018716 -0.000003408 -0.000005672 0.000001669 -0.000002692 -0.000004750 0.000002396 -0.000007772 -0.000002489 -0.000004757 297.1821609999998 AuxInfo=1/0/N:16,19,20,15,10,17,18,8,12,14,9,13,11,7,6,4,5,3,2,1/E:(2,3)(6,7)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,15.1,19.4,20.1/rA:42S1P4OOOO1NCC3CC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s7;s8;s6s7;s9;s3s12;s11s13;s9;s10;s4;s5;s17;s18;s8;s8;s10;s10;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000210586 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H22NO4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.1821609999998 0 1 AuxInfo=1/0/N:16,19,20,15,10,17,18,8,12,14,9,13,11,7,6,4,5,3,2,1/E:(2,3)(6,7)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,15.1,19.4,20.1/rA:42S1P4OOOO1NCC3CC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s7;s8;s6s7;s9;s3s12;s11s13;s9;s10;s4;s5;s17;s18;s8;s8;s10;s10;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29996.inp" -scrdir="/scratch/" chk=000210586-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 000210586 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 32 31 16 16 16 16 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000222 0.000060 0.116655 0.026636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.944894e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1911.8752520538 260 592 260 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 AuxInfo=1/0/N:16,19,20,15,10,17,18,8,12,14,9,13,11,7,6,4,5,3,2,1/E:(2,3)(6,7)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,15.1,19.4,20.1/rA:42S1P4OOOO1NCC3CC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s7;s8;s6s7;s9;s3s12;s11s13;s9;s10;s4;s5;s17;s18;s8;s8;s10;s10;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.061006 0.000000 3.275473 1.752102 0.000000 3.252975 1.714135 2.667818 0.000000 3.237723 1.718640 2.608637 2.638367 0.000000 5.817783 5.529506 4.882597 5.283889 7.104178 0.000000 5.938766 5.451544 4.193839 5.744226 6.772059 2.359350 0.000000 7.227661 6.893874 5.681164 7.105293 8.253868 2.718444 1.487619 0.000000 5.814568 5.183465 3.675098 5.773104 6.255773 3.639300 1.391946 2.521624 0.000000 7.351786 7.445083 6.422440 7.831103 8.900510 3.302035 2.522683 1.546599 3.396568 0.000000 5.157820 4.689703 3.786972 4.703074 6.180120 1.274408 1.455465 2.480445 2.501050 3.274509 0.000000 4.847529 3.996108 2.388939 4.761158 4.917121 4.149619 2.410454 3.790545 1.391996 4.591094 2.877155 0.000000 3.818540 2.801124 1.412962 3.387471 3.989877 3.652944 2.786051 4.272016 2.433887 5.048695 2.464618 1.428670 0.000000 4.003715 3.266188 2.470423 3.330988 4.749636 2.417449 2.454653 3.790452 2.836428 4.540003 1.448063 2.457462 1.386088 0.000000 7.077350 6.499514 4.913542 7.200631 7.399964 4.866226 2.508255 2.926864 1.513905 3.634601 3.873930 2.526752 3.833330 4.350157 0.000000 8.841419 8.961348 7.930161 9.260223 10.426740 4.372386 3.881893 2.551007 4.751521 1.543019 4.611742 6.033933 6.540142 5.968647 4.698242 0.000000 3.584690 2.784436 4.084630 1.502198 3.588683 5.890257 6.800901 8.059306 7.017732 8.656569 5.583509 6.105312 4.690390 4.350290 8.490561 10.029461 0.000000 3.646835 2.766786 3.320890 4.066710 1.497245 8.027283 7.369627 8.838770 6.638689 9.366810 7.000323 5.266785 4.661146 5.645898 7.578451 10.905703 4.962204 0.000000 4.066152 3.698152 4.729630 2.480770 4.891682 5.070349 6.457568 7.530498 6.969951 8.032784 5.082786 6.320385 4.905564 4.141094 8.482870 9.291446 1.527746 6.217553 0.000000 4.965827 4.033350 4.640949 4.996214 2.415061 9.400027 8.767796 10.246414 8.001639 10.844465 8.387960 6.612562 6.029964 7.004179 8.882800 12.379014 5.725023 1.525109 7.135998 0.000000 8.010874 7.535630 6.152101 7.794149 8.759816 3.724140 2.125489 1.103004 2.665522 2.195288 3.363182 4.033441 4.787922 4.541250 2.521161 2.794061 8.855816 9.266969 8.428629 10.628938 0.000000 7.588196 7.181732 6.079828 7.134667 8.594827 2.299573 2.089987 1.103608 3.332295 2.168620 2.523351 4.464525 4.685894 3.934913 3.898430 2.788648 7.973453 9.336143 7.294900 10.714624 1.794361 0.000000 6.754537 7.036460 6.247451 7.365540 8.596686 2.792451 2.743569 2.164063 3.780221 1.104812 2.993627 4.758270 4.920131 4.209000 4.358161 2.183426 8.038407 9.131450 7.304698 10.627635 3.089510 2.475584 0.000000 7.171537 7.367351 6.300633 7.988482 8.737480 4.040673 2.775255 2.188430 3.211188 1.107990 3.721226 4.348993 5.003017 4.765975 3.203621 2.185956 8.890935 9.030235 8.412722 10.515199 2.563889 3.088834 1.781209 0.000000 5.141040 4.222977 2.580941 5.198318 4.794398 5.239991 3.403911 4.680968 2.163019 5.424315 3.967411 1.090434 2.187915 3.436075 2.747741 6.827976 6.608960 4.877663 7.029079 6.140607 4.756129 5.431803 5.674690 5.024833 0.000000 3.716642 2.991753 2.773823 2.633895 4.557314 2.670571 3.435610 4.644496 3.926961 5.318649 2.168414 3.460619 2.177535 1.091241 5.440353 6.688870 3.415411 5.646852 3.063087 6.932455 5.469456 4.605424 4.821515 5.635276 4.355158 0.000000 7.947486 7.184757 5.534302 7.700980 8.036454 5.137168 2.885554 3.010245 2.179887 3.984104 4.260730 3.220426 4.446936 4.857746 1.106465 4.804467 9.008817 8.305148 8.966351 9.540931 2.275186 3.815690 4.823420 3.767518 3.449073 5.918827 0.000000 7.092509 6.468391 4.848252 7.346203 7.150970 5.748296 3.409596 4.008220 2.149143 4.619559 4.647405 2.601604 4.026185 4.840130 1.101209 5.699811 8.705745 7.138969 8.878962 8.373389 3.612942 4.975927 5.287024 4.040078 2.360465 5.916886 1.782651 0.000000 7.416369 7.120676 5.657213 7.886895 8.129805 5.041154 2.806262 2.811398 2.184348 3.062862 4.206018 3.303776 4.517183 4.876061 1.104583 3.996252 9.092398 8.250615 8.972327 9.612465 2.414293 3.888153 3.889077 2.419311 3.576772 5.947904 1.784160 1.785570 0.000000 9.195050 9.240521 8.271758 9.339971 10.753046 4.179146 4.192784 2.812193 5.263990 2.196286 4.687270 6.520984 6.867769 6.115312 5.380171 1.105650 10.019681 11.364640 9.160609 12.821437 3.147015 2.596315 2.536861 3.109567 7.402172 6.718371 5.361504 6.439816 4.831313 0.000000 9.136471 9.485488 8.564706 9.874666 10.984200 5.071503 4.707008 3.515712 5.513783 2.194794 5.350476 6.730954 7.212662 6.645171 5.435538 1.104529 10.569239 11.393718 9.793277 12.893747 3.813657 3.795469 2.533529 2.526288 7.489623 7.320669 5.667220 6.356822 4.603061 1.784274 0.000000 9.521860 9.505008 8.318117 9.846043 10.874622 5.102108 4.213119 2.823914 4.870845 2.204861 5.185802 6.231094 6.932426 6.516769 4.490702 1.106921 10.725164 11.293561 10.076275 12.737557 2.614674 3.176240 3.113326 2.560518 6.918726 7.331167 4.421898 5.459112 3.747987 1.788482 1.785972 0.000000 3.100647 2.790917 4.393011 2.146381 3.441206 6.545467 7.358325 8.642463 7.490973 9.099651 6.191777 6.507838 5.131889 4.926247 8.934669 10.508723 1.106422 4.626090 2.190621 5.343307 9.461490 8.648672 8.437749 9.236215 6.922850 4.064482 9.554907 9.074038 9.480224 10.573564 10.963636 11.233111 0.000000 4.577062 3.522850 4.709154 2.060580 3.922306 6.632404 7.543516 8.800049 7.733017 9.514460 6.343570 6.792220 5.405850 5.120065 9.184896 10.863476 1.102497 5.349834 2.197789 5.862999 9.543395 8.654122 8.940653 9.787888 7.242045 4.203260 9.619552 9.376996 9.863887 10.804041 11.460320 11.522514 1.803145 0.000000 3.079754 2.897362 3.712830 4.371100 2.131577 8.088648 7.520016 8.951627 6.853657 9.302665 7.115035 5.545345 4.918516 5.804056 7.807082 10.842377 5.072778 1.107303 6.223108 2.196656 9.455059 9.481546 8.986667 8.917238 5.225618 5.774187 8.635323 7.397457 8.353909 11.336619 11.231327 11.294652 4.544421 5.611823 0.000000 4.053339 3.078226 3.016266 4.467319 2.119619 7.815468 6.851744 8.300115 5.963763 8.862415 6.689707 4.592566 4.259672 5.428719 6.757014 10.383772 5.584342 1.105632 6.729342 2.193280 8.623550 8.880534 8.746570 8.459040 4.035227 5.639429 7.472728 6.222345 7.453562 10.902292 10.897420 10.681597 5.393540 6.014146 1.806493 0.000000 4.800275 4.644734 5.801000 3.436858 5.704499 5.904700 7.465982 8.465107 8.039811 8.899950 6.059346 7.418128 6.005817 5.206897 9.553386 10.095917 2.165778 7.008841 1.106396 7.814744 9.395334 8.164405 8.106930 9.319155 8.126713 4.123030 10.032964 9.968738 10.009768 9.904100 10.549672 10.929336 2.559922 2.525199 6.955615 7.619738 0.000000 4.789459 4.105393 4.772730 2.691101 5.308752 4.546072 6.049216 7.047922 6.661427 7.699155 4.655561 6.132892 4.762681 3.858499 8.164382 8.889702 2.178811 6.702887 1.103534 7.633210 7.907610 6.695540 7.037424 8.185703 6.914208 2.788189 8.525749 8.639681 8.697522 8.670469 9.481284 9.632657 3.106096 2.559493 6.843785 7.090777 1.789001 0.000000 3.463858 3.561680 4.547670 2.808303 5.001807 4.527448 5.929517 6.959819 6.488752 7.287971 4.562292 5.921051 4.554680 3.714552 7.989721 8.555521 2.183320 6.179757 1.103354 7.264728 7.917115 6.794035 6.492117 7.625579 6.676822 2.696505 8.559426 8.414241 8.368790 8.480646 8.974338 9.389040 2.514415 3.113491 6.036181 6.625671 1.790056 1.796420 0.000000 5.584912 4.894864 5.375823 6.014247 3.390201 10.169050 9.370090 10.826554 8.500711 11.355150 9.109410 7.127509 6.711509 7.773425 9.247854 12.883846 6.752779 2.164006 8.131069 1.105749 11.159881 11.377713 11.180959 10.930091 6.532466 7.792091 9.943566 8.634517 9.932939 13.400851 13.355516 13.202127 6.307455 6.939432 2.550556 2.537815 8.810697 8.656080 8.182979 0.000000 5.641192 4.348014 4.710983 5.064693 2.652318 9.507027 8.822815 10.301134 8.028999 11.041339 8.477681 6.642228 6.101698 7.102955 8.876683 12.555829 5.902261 2.175160 7.341229 1.102914 10.612870 10.728722 10.891809 10.761122 6.140034 7.053673 9.424500 8.358746 9.699009 12.960023 13.150641 12.856904 5.702112 5.887985 3.109812 2.537267 8.049013 7.704426 7.587948 1.792423 0.000000 5.000704 4.234451 5.189324 4.997431 2.673842 9.742266 9.354488 10.836002 8.710156 11.400866 8.824355 7.332919 6.582927 7.402013 9.696289 12.940696 5.443280 2.176246 6.901529 1.102940 11.299836 11.236345 11.090842 11.126025 6.976199 7.173801 10.366871 9.260516 10.403370 13.332172 13.431712 13.371806 4.931045 5.500101 2.533943 3.107846 7.446795 7.497472 7.098723 1.793307 1.791175 0.000000 C13H22NO4PS 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 0 297.1821609999998 AuxInfo=1/0/N:16,19,20,15,10,17,18,8,12,14,9,13,11,7,6,4,5,3,2,1/E:(2,3)(6,7)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,15.1,19.4,20.1/rA:42S1P4OOOO1NCC3CC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s7;s8;s6s7;s9;s3s12;s11s13;s9;s10;s4;s5;s17;s18;s8;s8;s10;s10;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4632379 0.1369659 0.1181884 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= 14878 NPrTT= 72874 LenC2= 12307 LenP2D= 36620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.41D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 247 247 249 249 249 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1601.68679353699 -1600.96359570573 0.723197831258 -1601.61399119178 -0.650395486051 -1599.32955508431 2.284436107477 -1602.20641527747 -2.876860193168 -1602.20119194775 0.005223329727 -1602.28925021229 -0.088058264544 -1602.29199012152 -0.002739909229 -1602.29333093010 -0.001340808581 -1602.29351967900 -0.000188748903 -1602.29353331105 -0.000013632048 -1602.29394640986 -0.000413098808 -1602.29394531353 0.000001096333 -1602.29394746905 -0.000002155528 -1602.29394970872 -0.000002239670 -1602.29395024450 -0.000000535776 -1602.29395025807 -0.000000013569 -1602.29395025975 -0.000000001678 -1602.29395025981 -0.000000000058 -1602.29395025984 -0.000000000032 -1602.29395025984 -0.000000000004 -1602.29395026 21 1.595921287577e+03 -7.595139033197e+03 2.485048543307e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652500 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= 710000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 4.01D+02 8.85D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.06D+02 2.94D+00. 126 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.87D+00 1.80D-01. 126 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.15D-03 3.58D-03. 75 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.41D-07 3.75D-05. 9 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.66D-11 4.36D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 3.84D-15 5.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 591 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.353 -7.266 215.370 -0.246 3.224 156.864 392.670 -29.592 417.927 -6.879 21.412 333.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4794.200S 2017-11-21T01:40:19.000+01:00 -88.06949 -76.52123 -18.81534 -18.80411 -18.80202 -18.71825 -14.05614 -9.99257 -9.98683 -9.97274 -9.96481 -9.96353 -9.93504 -9.91808 -9.91087 -9.90392 -9.89920 -9.89814 -9.89280 -9.88829 -7.67009 -6.48975 -5.69661 -5.68276 -5.68237 -4.70622 -4.70586 -4.70559 -0.99270 -0.95375 -0.93871 -0.93765 -0.87521 -0.75791 -0.72185 -0.71324 -0.70290 -0.69117 -0.67468 -0.64787 -0.63314 -0.59790 -0.57191 -0.56745 -0.56655 -0.53952 -0.51584 -0.48474 -0.47881 -0.46695 -0.46071 -0.43266 -0.42632 -0.41644 -0.41229 -0.41169 -0.40227 -0.38400 -0.38165 -0.37993 -0.37572 -0.37159 -0.36899 -0.35896 -0.35197 -0.34817 -0.34659 -0.33653 -0.33364 -0.33142 -0.33067 -0.31930 -0.30959 -0.30679 -0.30218 -0.29271 -0.29116 -0.27937 -0.26500 -0.26110 -0.23886 -0.22021 -0.21945 -0.19667 -0.18497 -0.08700 -0.06332 -0.02669 -0.02389 -0.01281 0.01894 0.06501 0.06945 0.07396 0.08058 0.09013 0.09365 0.09694 0.10267 0.10629 0.10980 0.11505 0.11551 0.11858 0.12920 0.13240 0.14180 0.15105 0.15387 0.16011 0.16227 0.16349 0.16549 0.16762 0.17454 0.18143 0.18386 0.18493 0.18806 0.18980 0.19830 0.20145 0.20484 0.21220 0.22215 0.23691 0.24589 0.25331 0.25779 0.26071 0.26305 0.26565 0.26698 0.27056 0.27612 0.28223 0.28476 0.29209 0.29796 0.30873 0.31233 0.31875 0.32222 0.33196 0.34310 0.34423 0.34605 0.36025 0.36584 0.37101 0.38152 0.39194 0.39630 0.40558 0.41545 0.42281 0.42449 0.42897 0.44093 0.45695 0.46271 0.47231 0.48628 0.49455 0.50109 0.51482 0.52150 0.55662 0.55819 0.56014 0.58868 0.59520 0.60492 0.61600 0.62720 0.65904 0.67843 0.68573 0.70276 0.71026 0.72918 0.75829 0.78779 0.79809 0.81189 0.83378 0.83620 0.83969 0.86352 0.87203 0.87958 0.89717 0.90505 0.91444 0.93980 0.94435 0.95545 0.96206 0.96662 1.00382 1.02156 1.02693 1.04138 1.04517 1.05194 1.06226 1.06651 1.06966 1.07484 1.07971 1.08106 1.09137 1.09631 1.10584 1.11699 1.12880 1.13142 1.17515 1.19641 1.21163 1.22954 1.25186 1.26443 1.30081 1.32780 1.37063 1.40968 1.52836 1.53985 1.61071 1.73580 1.77656 4.57404 4.68753 4.76123 5.12912 5.14845 5.19811 6.25339 7.28923 22.30189 22.46351 22.47732 22.49823 22.50952 22.54054 22.59967 22.61050 22.61345 22.61964 22.65707 22.68506 22.74595 31.50638 41.42622 41.47076 41.55075 41.59635 166.61729 191.48064 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 S P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.219841 0.868869 -0.503272 -0.468393 -0.460518 -0.289997 -0.215209 -0.352731 0.407124 -0.359238 0.162720 -0.498290 0.447100 -0.437084 -0.783686 -0.683842 -0.239499 -0.215779 -0.641014 -0.652579 0.211104 0.258408 0.253766 0.193804 0.258276 0.280395 0.243586 0.244476 0.243549 0.223752 0.224231 0.202979 0.225491 0.238096 0.228245 0.228815 0.215942 0.237383 0.242223 0.210509 0.237373 0.232754 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 S P O O O O N C C C C C C C C C C C C C -0.219841 0.868869 -0.503272 -0.468393 -0.460518 -0.289997 -0.215209 0.116780 0.407124 0.088332 0.162720 -0.240014 0.447100 -0.156689 -0.052075 -0.032880 0.224089 0.241281 0.054535 0.028057 0.00000 1.09821891e-02 -1.59973766e+00 -3.82070260e-04 2.68352846e+02 -7.26587128e+00 2.15370168e+02 -2.45724024e-01 3.22444905e+00 1.56864107e+02 -15.4856 -3.7819 -0.0030 -0.0029 -0.0025 6.0650 12.7031 22.5469 23.5779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.4628 21.5356 23.1931 29.0766 40.7248 41.1669 56.1865 63.1646 81.6052 95.8661 112.9878 135.7412 155.4408 162.0410 188.7498 195.4144 205.1535 220.0417 224.2393 225.0635 239.8192 256.6393 264.7887 278.4587 306.5951 350.1051 372.7138 380.8860 393.6249 406.7826 437.1096 460.0254 512.9254 522.1872 553.5843 561.1530 610.7899 644.3192 681.6932 692.6752 707.0947 712.0345 745.2247 776.5770 796.0876 809.1528 811.2970 843.3807 856.2991 870.8991 879.0993 893.5914 956.1336 971.9466 1004.3248 1019.0873 1032.3076 1046.7222 1052.4854 1095.1990 1105.6446 1110.9937 1119.2003 1133.7355 1141.1369 1156.0896 1163.6273 1203.3813 1228.7780 1255.4664 1265.9622 1269.5287 1297.8121 1312.0911 1352.6957 1354.6905 1355.5502 1379.9610 1393.1359 1394.5864 1395.2338 1406.1470 1429.0147 1451.9006 1457.8557 1463.5926 1465.2710 1469.1774 1476.1743 1477.2454 1479.4260 1481.9477 1483.5542 1486.4461 1488.1944 1554.4401 1577.1812 1642.2018 2976.6684 2985.0133 2989.6087 2990.4333 2990.8392 2997.2654 3007.7630 3029.4974 3047.5148 3057.2014 3064.4525 3073.3351 3082.1863 3082.2798 3087.1251 3093.8210 3096.2299 3108.3706 3112.0669 3112.4113 3198.4762 3201.7562 3.9434 3.9984 3.8978 3.1844 3.0905 2.2391 3.4651 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