Gaussian 09 GINC-KIMIK2073 CBGUSER 000217442 EM64L-G09RevD.01 6-Dec-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 230.22089999999992 0 1 AuxInfo=1/0/N:11,17,7,12,13,14,15,5,9,6,8,10,4,16,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,14.3/rA:38SONCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s3;s1s5;s6;s7;s10;s10;s12;s13;s2s14s15;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22116.inp" -scrdir="/scratch/" chk=000217442.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 000217442 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 17 8 9 16 17 4 5 8 6 7 18 9 19 20 10 21 22 11 23 24 25 26 27 28 12 13 29 30 31 14 32 15 33 16 34 16 35 36 37 38 1.8295 1.8184 1.3796 1.4471 1.5115 1.5048 1.4908 1.5507 1.5473 1.1243 1.5235 1.1125 1.1147 1.5026 1.1082 1.1101 1.5255 1.1113 1.1066 1.1083 1.1117 1.1055 1.1026 1.4097 1.3996 1.096 1.0988 1.0946 1.3887 1.0897 1.3999 1.0901 1.4112 1.0874 1.3982 1.0841 1.0936 1.0979 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 4 4 5 3 3 3 6 6 7 3 3 3 9 9 19 4 4 4 10 10 21 4 4 4 11 11 23 1 1 1 3 3 25 1 1 1 5 5 27 6 6 12 7 7 7 29 29 30 10 10 14 10 10 15 12 12 16 13 13 16 2 2 14 2 2 2 36 36 37 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 9 17 5 8 8 6 7 18 7 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 3 25 26 25 26 26 5 27 28 27 28 28 12 13 13 29 30 31 30 31 31 14 32 32 15 33 33 16 34 34 16 35 35 14 15 15 36 37 38 37 38 38 94.9324 117.7833 112.3259 111.6656 110.3527 108.2933 111.622 110.6158 110.5711 108.361 107.3368 109.1924 112.8448 106.6245 110.4334 110.3214 107.3366 111.6082 110.9626 109.0306 109.2241 111.3879 104.4051 114.5164 107.8047 109.8515 109.3172 109.8188 105.088 107.6019 108.4517 109.0171 115.095 107.6685 108.8772 104.2892 109.808 109.7323 112.1957 112.8209 107.944 119.9263 120.7165 119.3563 111.5374 111.5028 111.3135 106.5483 107.6941 108.0177 120.7955 119.7042 119.5002 121.0302 119.9216 119.0482 118.6674 121.8637 119.4688 118.4467 119.8592 121.694 112.5573 125.7389 121.7038 110.3656 101.7834 110.3709 110.9736 111.9524 110.957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 17 17 16 16 16 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 3 3 3 19 19 19 20 20 20 4 4 21 21 22 22 4 4 4 23 23 23 24 24 24 6 6 13 13 6 6 12 12 10 10 32 32 10 10 33 33 12 12 34 34 13 13 35 35 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 9 9 9 16 16 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 25 26 5 27 28 14 15 36 37 38 6 7 18 6 7 18 9 19 20 9 19 20 1 25 26 1 25 26 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 1 27 28 1 27 28 1 27 28 12 13 12 13 12 13 29 30 31 29 30 31 29 30 31 14 32 14 32 15 33 15 33 16 34 16 34 16 35 16 35 2 15 2 15 2 14 2 14 -1.912 -127.0062 114.5846 22.1416 -98.2617 143.2433 -179.4807 0.5703 -62.3801 179.7503 61.8976 172.0519 50.1059 -69.3389 -63.3582 174.6958 55.251 163.3121 40.0977 -77.4986 38.0008 -85.2136 157.1901 -145.5435 -24.53 97.0798 -19.8582 101.1554 -137.2348 171.6434 49.5702 -64.8834 -65.7684 172.1584 57.7048 51.6133 -70.4599 175.0865 56.6094 178.5025 -67.5049 -64.014 57.8791 171.8717 177.976 -60.1309 53.8616 -37.1562 81.6332 -156.1796 87.4806 -153.73 -31.5428 -154.0251 -35.2357 86.9515 -75.9838 104.3733 47.085 -132.5579 161.8896 -17.7533 68.8406 -50.1453 -170.8467 -52.223 -171.2089 68.0897 -167.0277 73.9864 -46.715 -179.7436 0.1462 -0.0958 179.794 179.6616 -0.3974 0.0167 179.9577 0.1026 179.9663 -179.7875 0.0762 0.0518 -179.8894 -179.8897 0.169 -179.9834 -0.0321 0.1496 -179.8991 179.9001 -0.0445 -0.1598 179.8956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 228 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 38 38 38 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= 11026 NPrTT= 54375 LenC2= 9671 LenP2D= 30945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.54D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00380 0.00396 0.00490 0.00539 0.00636 0.00883 0.01067 0.01505 0.01703 0.01962 0.02000 0.02024 0.02064 0.02093 0.02097 0.02104 0.02105 0.02147 0.03390 0.03597 0.04004 0.04218 0.04627 0.04806 0.05217 0.05266 0.05480 0.05574 0.05591 0.05952 0.06039 0.06115 0.07174 0.08426 0.08757 0.08985 0.09534 0.09960 0.10595 0.10656 0.11020 0.11082 0.11461 0.12619 0.12984 0.15731 0.15937 0.15990 0.15999 0.16001 0.16002 0.16005 0.16017 0.16088 0.16181 0.16621 0.19259 0.19373 0.20596 0.21287 0.22042 0.22164 0.22979 0.23081 0.23663 0.24218 0.24810 0.25546 0.26024 0.26702 0.28668 0.29226 0.30084 0.30540 0.30989 0.31574 0.32103 0.32269 0.32392 0.32455 0.32521 0.32663 0.32742 0.32949 0.33082 0.33183 0.33530 0.33761 0.33883 0.33960 0.34244 0.34303 0.34392 0.34402 0.34811 0.34840 0.35130 0.35584 0.38397 0.39652 0.41212 0.41563 0.44832 0.45318 0.45705 0.48314 0.50364 RFO step: Lambda=-4.09581489D-08. 1 2 0.00071491 0.00000027 0.00000016 0.00000006 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 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 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 3.59640 3.58998 2.65552 2.76643 2.83150 2.81223 2.80250 2.95217 2.93452 2.12458 2.90000 2.11568 2.08448 2.87512 2.09058 2.08850 2.91834 2.08994 2.09202 2.10719 2.07837 2.07969 2.08087 2.68950 2.67281 2.08779 2.08644 2.08894 2.65657 2.07341 2.67458 2.07308 2.67971 2.06819 2.67545 2.06800 2.09346 2.07859 2.09334 1.58379 2.04915 1.99470 1.97427 1.88852 1.92063 1.94335 1.90843 1.94899 1.87004 1.86989 1.86520 1.95442 1.91661 1.91839 1.92102 1.88841 1.97976 1.89719 1.89272 1.89400 1.93379 1.86250 2.00164 1.87238 1.90888 1.91503 1.91372 1.84541 1.86545 1.87427 1.88502 1.97112 1.94111 1.92275 1.83233 1.89263 1.89496 1.94724 1.96077 1.93143 2.10443 2.12536 2.05340 1.94522 1.93903 1.93087 1.87292 1.87610 1.89730 2.12051 2.08531 2.07731 2.12663 2.08220 2.07435 2.09156 2.12240 2.06921 2.08238 2.08525 2.11555 2.01282 2.17848 2.09188 1.94427 1.83536 1.94423 1.91390 1.91090 1.91380 0.19450 -1.92526 2.28464 0.28512 -1.79822 2.38543 -3.13552 0.00048 -1.06825 -3.14028 1.07102 3.14106 0.97034 -1.09258 -0.97053 -3.14125 1.07902 3.12002 1.01842 -1.07990 0.90342 -1.19818 2.98669 -2.87921 -0.82191 1.35033 -0.65086 1.40644 -2.70451 3.10634 0.99786 -1.02070 -1.00939 -3.11786 1.14676 1.03309 -1.07539 -3.09395 0.98587 3.11758 -1.17192 -1.16878 0.96292 2.95661 3.07184 -1.07964 0.91405 -0.70665 1.33978 -2.76279 1.41785 -2.81890 -0.63829 -2.78706 -0.74063 1.43998 -1.22128 1.92050 0.88899 -2.25241 2.92839 -0.21301 1.14037 -0.94744 -3.05645 -0.96802 -3.05583 1.11835 -2.98761 1.20777 -0.90123 3.13663 -0.01590 -0.00515 3.12550 -3.13734 0.00786 0.00444 -3.13355 0.00097 3.13618 -3.12973 0.00549 0.00043 -3.13809 3.13843 -0.00009 3.14038 0.00408 0.00497 -3.13133 -3.14052 -0.00475 -0.00205 3.13371 0.00001 0.00002 0.00001 0.00001 0.00004 0.00001 0.00006 0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00005 -0.00001 0.00003 0.00003 -0.00001 0.00000 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-0.00002 0.00002 -0.00002 -0.00006 -0.00004 -0.00015 0.00020 0.00025 0.00025 -0.00008 -0.00014 0.00008 0.00011 0.00014 -0.00012 -0.00027 -0.00031 -0.00021 -0.00036 -0.00040 0.00025 0.00014 0.00024 0.00029 0.00018 0.00028 -0.00006 -0.00009 -0.00013 -0.00011 -0.00014 -0.00018 -0.00002 -0.00001 -0.00003 0.00010 0.00011 0.00009 0.00016 0.00017 0.00015 0.00022 0.00019 0.00026 0.00015 0.00012 0.00018 0.00019 0.00016 0.00022 -0.00032 -0.00045 -0.00026 -0.00027 -0.00041 -0.00021 -0.00020 -0.00033 -0.00014 -0.00099 -0.00115 -0.00100 -0.00116 -0.00097 -0.00113 -0.00055 -0.00049 -0.00050 -0.00060 -0.00054 -0.00056 -0.00053 -0.00047 -0.00048 -0.00014 -0.00013 0.00002 0.00002 0.00018 0.00018 0.00002 0.00002 -0.00006 -0.00003 -0.00006 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00006 -0.00002 0.00003 0.00004 -0.00002 0.00002 -0.00005 0.00007 0.00015 0.00003 0.00000 0.00014 0.00003 0.00013 0.00010 0.00004 -0.00001 0.00002 0.00003 -0.00005 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00006 0.00001 0.00005 -0.00008 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00000 0.00002 0.00002 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00005 0.00003 0.00007 -0.00010 -0.00004 0.00003 -0.00007 0.00010 -0.00009 0.00005 -0.00010 0.00005 -0.00012 0.00015 0.00009 -0.00007 -0.00002 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00010 0.00004 -0.00008 -0.00003 -0.00002 -0.00007 -0.00003 0.00017 0.00004 -0.00014 0.00004 -0.00004 -0.00009 -0.00008 0.00003 0.00010 0.00007 -0.00004 0.00002 0.00002 -0.00003 -0.00002 0.00002 -0.00002 0.00005 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00005 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00002 0.00002 -0.00004 0.00004 -0.00002 0.00003 -0.00003 0.00017 0.00017 0.00005 0.00003 0.00007 0.00008 -0.00007 -0.00012 0.00006 0.00010 0.00014 -0.00020 -0.00034 -0.00038 -0.00026 -0.00039 -0.00043 0.00040 0.00026 0.00039 0.00037 0.00023 0.00036 -0.00034 -0.00040 -0.00042 -0.00033 -0.00039 -0.00042 -0.00003 -0.00006 -0.00005 0.00006 0.00003 0.00004 0.00013 0.00010 0.00011 0.00024 0.00021 0.00026 0.00019 0.00015 0.00020 0.00021 0.00017 0.00022 -0.00022 -0.00034 -0.00016 -0.00014 -0.00026 -0.00008 -0.00008 -0.00020 -0.00001 -0.00081 -0.00096 -0.00077 -0.00092 -0.00076 -0.00091 -0.00053 -0.00047 -0.00049 -0.00059 -0.00053 -0.00054 -0.00051 -0.00044 -0.00046 -0.00013 -0.00013 0.00001 0.00002 0.00017 0.00016 0.00003 0.00002 -0.00006 -0.00003 -0.00007 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00007 -0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00005 3.59646 3.59014 2.65555 2.76644 2.83164 2.81226 2.80263 2.95226 2.93456 2.12457 2.90002 2.11570 2.08443 2.87511 2.09059 2.08850 2.91832 2.08993 2.09202 2.10713 2.07839 2.07974 2.08080 2.68952 2.67280 2.08779 2.08644 2.08894 2.65661 2.07342 2.67460 2.07310 2.67970 2.06819 2.67549 2.06799 2.09345 2.07858 2.09334 1.58376 2.04920 1.99472 1.97434 1.88842 1.92060 1.94339 1.90836 1.94909 1.86995 1.86994 1.86510 1.95447 1.91649 1.91853 1.92111 1.88834 1.97974 1.89722 1.89269 1.89401 1.93380 1.86249 2.00163 1.87248 1.90893 1.91495 1.91368 1.84539 1.86537 1.87424 1.88519 1.97116 1.94098 1.92279 1.83230 1.89253 1.89489 1.94726 1.96087 1.93150 2.10439 2.12538 2.05342 1.94519 1.93901 1.93089 1.87289 1.87615 1.89732 2.12052 2.08531 2.07730 2.12661 2.08221 2.07436 2.09152 2.12238 2.06926 2.08238 2.08522 2.11557 2.01278 2.17850 2.09190 1.94430 1.83532 1.94426 1.91388 1.91093 1.91377 0.19467 -1.92509 2.28470 0.28515 -1.79816 2.38552 -3.13559 0.00036 -1.06818 -3.14018 1.07116 3.14085 0.97000 -1.09295 -0.97079 3.14154 1.07859 3.12042 1.01868 -1.07950 0.90380 -1.19795 2.98705 -2.87955 -0.82231 1.34990 -0.65119 1.40605 -2.70492 3.10631 0.99780 -1.02075 -1.00932 -3.11783 1.14680 1.03322 -1.07529 -3.09384 0.98612 3.11778 -1.17166 -1.16859 0.96308 2.95682 3.07205 -1.07947 0.91427 -0.70687 1.33944 -2.76295 1.41771 -2.81916 -0.63837 -2.78714 -0.74083 1.43996 -1.22209 1.91955 0.88822 -2.25333 2.92763 -0.21392 1.13983 -0.94791 -3.05693 -0.96861 -3.05636 1.11781 -2.98811 1.20733 -0.90169 3.13651 -0.01603 -0.00513 3.12552 -3.13717 0.00802 0.00447 -3.13353 0.00090 3.13615 -3.12979 0.00546 0.00041 -3.13809 3.13843 -0.00007 3.14040 0.00415 0.00495 -3.13129 -3.14049 -0.00478 -0.00205 3.13366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.002586 0.000715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.846123e-08 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 17 8 9 16 17 4 5 8 6 7 18 9 19 20 10 21 22 11 23 24 25 26 27 28 12 13 29 30 31 14 32 15 33 16 34 16 35 36 37 38 1.9031 1.8997 1.4052 1.4639 1.4984 1.4882 1.483 1.5622 1.5529 1.1243 1.5346 1.1196 1.1031 1.5214 1.1063 1.1052 1.5443 1.1059 1.107 1.1151 1.0998 1.1005 1.1012 1.4232 1.4144 1.1048 1.1041 1.1054 1.4058 1.0972 1.4153 1.097 1.418 1.0944 1.4158 1.0943 1.1078 1.0999 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 8 16 4 4 5 3 3 3 6 6 7 3 3 3 9 9 19 4 4 4 10 10 21 4 4 4 11 11 23 1 1 1 3 3 25 1 1 1 5 5 27 6 6 12 7 7 7 29 29 30 10 10 14 10 10 15 12 12 16 13 13 16 2 2 14 2 2 2 36 36 37 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 9 17 5 8 8 6 7 18 7 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 3 25 26 25 26 26 5 27 28 27 28 28 12 13 13 29 30 31 30 31 31 14 32 32 15 33 33 16 34 34 16 35 35 14 15 15 36 37 38 37 38 38 90.7446 117.4076 114.2876 113.1175 108.2042 110.0442 111.3459 109.3451 111.6687 107.1455 107.1369 106.8679 111.98 109.8135 109.9154 110.0661 108.1979 113.4319 108.7008 108.4451 108.518 110.7978 106.7131 114.6854 107.2796 109.371 109.723 109.6479 105.7339 106.8823 107.3877 108.0039 112.9368 111.2176 110.1653 104.985 108.4396 108.5734 111.5685 112.3441 110.6627 120.5747 121.774 117.6512 111.4529 111.0984 110.6306 107.3102 107.4928 108.7075 121.4963 119.4794 119.0213 121.8469 119.3013 118.8515 119.8374 121.6044 118.5572 119.3114 119.4762 121.2122 115.3259 124.8177 119.8556 111.3985 105.1586 111.3959 109.6585 109.4866 109.6526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 17 17 16 16 16 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 3 3 3 19 19 19 20 20 20 4 4 21 21 22 22 4 4 4 23 23 23 24 24 24 6 6 13 13 6 6 12 12 10 10 32 32 10 10 33 33 12 12 34 34 13 13 35 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 9 9 9 16 16 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 25 26 5 27 28 14 15 36 37 38 6 7 18 6 7 18 9 19 20 9 19 20 1 25 26 1 25 26 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 1 27 28 1 27 28 1 27 28 12 13 12 13 12 13 29 30 31 29 30 31 29 30 31 14 32 14 32 15 33 15 33 16 34 16 34 16 35 16 35 2 15 2 15 2 14 2 11.144 -110.3093 130.9004 16.3361 -103.0306 136.6753 -179.6519 0.0277 -61.206 -179.9247 61.365 179.9693 55.5961 -62.6001 -55.6074 180.0195 61.8233 178.764 58.351 -61.8735 51.7623 -68.6507 171.1248 -164.9664 -47.0922 77.368 -37.2913 80.583 -154.9568 177.98 57.1731 -58.4818 -57.8335 -178.6404 65.7047 59.1917 -61.6152 -177.2701 56.4864 178.624 -67.1462 -66.9661 55.1715 169.4013 176.0035 -61.8589 52.3709 -40.4879 76.7639 -158.2964 81.237 -161.5113 -36.5716 -159.6869 -42.4351 82.5045 -69.9745 110.0367 50.9354 -129.0534 167.7845 -12.2044 65.3381 -54.2843 -175.1216 -55.4634 -175.0859 64.0768 -171.1772 69.2003 -51.6369 179.7159 -0.9112 -0.2948 179.0781 -179.7564 0.4502 0.2544 -179.539 0.0555 179.69 -179.3202 0.3143 0.0247 -179.7995 179.819 -0.0052 179.9303 0.2336 0.2846 -179.412 -179.9384 -0.2724 -0.1174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.22089999999992 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-105.8945 -110.6190 -112.2154 1.3016 -6.5524 0.2653 3.6818 -1.0427 -2.6391 1.3016 -6.5524 0.2653 255.0110 -21.3312 -8.1167 62.5907 -104.5419 12.1499 35.4417 -8.7029 -2.6433 9.8653 -7470.9624 -1166.2563 -403.1031 300.9026 -115.1535 246.4440 -27.8192 40.0135 -30.5773 -1655.5147 -1430.6743 -259.4436 -23.3995 32.1494 69.6529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.22089999999992 AuxInfo=1/0/N:11,17,7,12,13,14,15,5,9,6,8,10,4,16,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,14.3/rA:38SONCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s3;s1s5;s6;s7;s10;s10;s12;s13;s2s14s15;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.356022 0.000000 2.731398 7.994294 0.000000 4.116814 6.541742 1.498365 0.000000 2.733436 8.966194 1.488166 2.508797 0.000000 4.771401 5.777431 2.508029 1.562219 3.869898 0.000000 5.215791 6.460092 2.520007 1.552883 2.978982 2.577495 0.000000 1.903131 8.470350 1.483021 2.487836 2.406851 2.931996 3.859842 0.000000 1.899737 10.348003 2.427965 3.812325 1.534614 4.925845 4.385587 2.706451 0.000000 6.219755 4.256807 3.878699 2.577919 5.082649 1.521448 3.065512 4.343807 6.300902 0.000000 5.565183 7.180166 3.046233 2.607579 3.531719 3.190826 1.544319 4.434797 4.610198 3.803377 0.000000 6.740282 3.686326 4.592772 3.251253 5.636487 2.557975 3.840147 4.862650 6.918337 1.423222 4.911351 0.000000 7.313919 3.765044 4.866589 3.608161 6.049400 2.565457 3.603515 5.496187 7.256728 1.414388 3.910453 2.427852 0.000000 8.140379 2.385446 5.945476 4.541228 6.923355 3.858388 4.845912 6.267340 8.262088 2.468276 5.859832 1.405794 2.814600 0.000000 8.635546 2.500212 6.171325 4.815357 7.276139 3.873489 4.667842 6.785001 8.559833 2.473091 5.051101 2.822299 1.415328 2.452379 0.000000 8.996942 1.405242 6.626229 5.193424 7.654302 4.376317 5.198543 7.110301 9.003223 2.854929 5.920388 2.443515 2.443266 1.418041 1.415786 0.000000 11.368029 1.463934 8.912723 7.477213 9.906667 6.655222 7.209255 9.490156 11.277093 5.159252 7.681295 4.893999 4.304952 3.725104 2.890746 2.451881 0.000000 4.365905 6.359235 2.150619 1.124279 2.793864 2.177173 2.168942 2.763456 4.160815 2.794648 3.539407 2.937941 4.017841 4.193503 5.025722 5.093203 7.452237 0.000000 3.111538 8.908432 2.171465 2.796998 1.119568 4.235355 3.340035 2.759873 2.186083 5.275766 4.253397 5.548600 6.372089 6.783148 7.487087 7.662699 9.957140 2.614756 0.000000 3.713232 8.981553 2.131716 2.783559 1.103060 4.207958 2.632104 3.370152 2.175632 5.278733 2.962052 5.929227 6.052270 7.119970 7.232954 7.702637 9.816532 3.199514 1.800424 0.000000 4.403551 6.202476 2.717986 2.184642 4.123391 1.106290 3.522219 2.533455 4.977071 2.146586 4.182783 2.779367 3.314721 4.127508 4.518297 4.840473 7.180789 2.497397 4.395013 4.707226 0.000000 4.890831 6.282312 2.724040 2.180484 4.125796 1.105188 2.848410 3.237741 4.996030 2.174934 2.881177 3.464334 2.674543 4.636484 4.084717 4.885938 6.965534 3.088033 4.737715 4.348170 1.774413 0.000000 6.158134 5.461378 3.449470 2.157504 3.993710 2.741274 1.105947 4.638692 5.443869 2.627447 2.181927 3.258480 2.979528 4.030444 3.814557 4.268064 6.192369 2.468830 4.184048 3.677183 3.745488 3.143017 0.000000 5.282776 7.128157 2.825736 2.185728 2.702792 3.523327 1.107049 4.193449 4.163707 4.011031 2.181781 4.547538 4.615277 5.498497 5.563518 5.949282 7.920661 2.437915 2.863576 2.143948 4.342879 3.878857 1.764281 0.000000 2.476618 8.191014 2.175240 2.702967 2.873021 3.148250 4.175159 1.115075 3.355034 4.323900 5.060731 4.507124 5.631375 5.876199 6.794201 6.894599 9.332339 2.513856 2.783401 3.883297 2.578353 3.764652 4.789736 4.422937 0.000000 2.474957 8.349621 2.142329 2.903431 3.343584 2.758195 4.288955 1.099827 3.528032 4.189467 4.655389 4.846674 5.238000 6.233539 6.554954 6.976836 9.302319 3.355025 3.823623 4.187926 2.159488 2.841773 4.978178 4.845253 1.816193 0.000000 2.478460 10.720973 2.833695 4.223575 2.192694 5.208073 4.594043 3.282037 1.100526 6.617455 4.442012 7.419290 7.408774 8.753645 8.754438 9.354873 11.539274 4.801258 3.095775 2.434586 5.360574 5.044383 5.694705 4.463376 4.141017 3.862805 0.000000 2.480755 11.123653 3.383664 4.655740 2.202821 5.880432 5.140903 3.574546 1.101150 7.193642 5.460362 7.689285 8.193559 9.004765 9.452583 9.813297 12.097517 4.823703 2.423564 2.696722 5.909348 6.037480 6.170703 4.718728 4.005012 4.474158 1.810781 0.000000 5.968652 6.735483 3.486122 2.929410 4.306856 2.930957 2.203080 4.682772 5.296294 3.407169 1.104813 4.694518 3.234807 5.578595 4.417574 5.465378 7.125128 3.933688 5.057585 3.912436 3.942841 2.351276 2.513418 3.106186 5.336344 4.648490 5.074614 6.243471 0.000000 4.868320 8.163516 2.690719 2.839837 3.026186 3.542173 2.198070 4.050330 3.817729 4.492094 1.104099 5.614870 4.748274 6.696161 5.990233 6.859279 8.702713 3.837670 3.950437 2.459288 4.359435 3.112030 3.104990 2.596135 4.847094 4.294597 3.476264 4.695919 1.779199 0.000000 6.485171 7.457132 4.028752 3.555053 4.247395 4.196497 2.193137 5.465788 5.316883 4.579080 1.105419 5.610113 4.480405 6.391098 5.424243 6.310696 7.828280 4.349399 4.898373 3.455802 5.228644 3.912710 2.556326 2.477138 6.057628 5.745210 5.086746 6.051519 1.782347 1.795521 0.000000 6.209122 4.547521 4.350152 3.173708 5.293124 2.760024 4.055627 4.398542 6.518335 2.183196 5.295986 1.097203 3.425945 2.162567 3.919394 3.432562 5.852362 2.560937 5.042805 5.743550 2.670748 3.815705 3.674735 4.599045 3.827252 4.505967 7.153694 7.204105 5.240433 5.858539 6.063211 0.000000 7.277569 4.660868 4.851726 3.798779 6.050522 2.772964 3.642054 5.574935 7.143934 2.173178 3.497598 3.426066 1.097029 3.911584 2.169117 3.431860 4.955929 4.467901 6.552579 5.964768 3.602671 2.429414 3.218207 4.712800 5.917972 5.232151 7.132454 8.134970 2.599094 4.270966 4.042476 4.338761 0.000000 8.709223 2.561040 6.662970 5.294459 7.543783 4.744703 5.656433 6.880377 8.885469 3.466697 6.794117 2.187836 3.908847 1.094441 3.434213 2.166201 4.021619 4.755008 7.259260 7.792118 4.878650 5.608830 4.847211 6.178584 6.337234 6.913712 9.470682 9.548904 6.597500 7.613491 7.302671 2.511783 5.005754 0.000000 9.481940 2.793727 6.984652 5.678979 8.078389 4.738524 5.357502 7.669159 9.336399 3.454124 5.494012 3.916457 2.173702 3.452563 1.094337 2.192668 2.590745 5.992984 8.366743 7.942340 5.431087 4.757026 4.505891 6.255338 7.766727 7.389100 9.435073 10.252685 4.760377 6.454279 5.724354 5.013568 2.483185 4.346754 0.000000 11.339710 2.133952 8.768366 7.331848 9.676748 6.649365 6.840535 9.505408 11.071634 5.210595 7.201348 5.125928 4.229806 4.096486 2.876007 2.775920 1.107809 7.382290 9.771738 9.466445 7.322733 6.887688 5.799450 7.505133 9.429815 9.376840 11.274236 11.879205 6.681715 8.261661 7.207842 6.127506 4.748125 4.523751 2.383550 0.000000 12.320087 2.048194 9.888599 8.434042 10.845340 7.652250 8.170780 10.436708 12.240212 6.139543 8.707495 5.717628 5.371327 4.433423 3.963548 3.329370 1.099940 8.323309 10.829110 10.761642 8.132174 8.017680 7.127884 8.821734 10.210892 10.273204 12.543331 13.028677 8.191349 9.741109 8.820632 6.595670 6.052556 4.489193 3.684590 1.804706 0.000000 11.408480 2.133872 9.024577 7.658710 10.132937 6.651380 7.486091 9.528818 11.426258 5.211168 7.815596 5.123526 4.231603 4.093707 2.878499 2.776978 1.107747 7.746589 10.275965 10.082913 7.120101 6.833629 6.546056 8.306410 9.439632 9.215698 11.627018 12.310067 7.125825 8.785806 8.032506 6.120310 4.749262 4.516616 2.385570 1.809166 1.804590 0.000000 1.1933876 0.1509716 0.1424601 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= 212 212 212 212 212 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 54375 LenC2= 9618 LenP2D= 30743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.93D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 212 212 212 212 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1072.78344182930 -1072.87314647076 -0.089704641460 -1073.06154703924 -0.188400568480 -1073.06285214638 -0.001305107141 -1073.08474982521 -0.021897678827 -1073.08577377263 -0.001023947415 -1073.08580724349 -0.000033470867 -1073.08581968683 -0.000012443340 -1073.08608678314 -0.000267096305 -1073.08608651800 0.000000265141 -1073.08608717522 -0.000000657220 -1073.08608728606 -0.000000110845 -1073.08608729960 -0.000000013535 -1073.08608730028 -0.000000000683 -1073.08608730029 -0.000000000010 -1073.08608730033 -0.000000000042 -1073.08608730 16 1.069163472262e+03 -5.136655442710e+03 1.684215253677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.15433916e-01 -1.06375925e+00 1.70868287e-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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022514842 0.037135772 0.001002898 0.008617752 0.005048025 0.005090938 0.002959464 -0.001404351 0.017104146 -0.007767058 -0.000838579 -0.006952384 0.007894594 -0.016815728 -0.002097849 -0.004821036 0.001230721 -0.007797188 0.004467192 0.001747375 0.008535629 0.013770126 -0.006890877 -0.020095610 -0.006691029 -0.020806759 -0.002354767 -0.007383275 0.000213391 -0.007447759 -0.003490313 -0.002314549 -0.005084541 -0.004418773 0.003339032 0.002102486 -0.001161498 -0.003338804 -0.002289668 -0.001113775 -0.000578290 -0.000286777 0.003841557 -0.004165379 -0.001314560 0.000052234 0.011004790 0.007249724 0.005256516 0.010167915 0.007533089 -0.002613010 0.000269110 -0.001675485 0.000829997 0.003518748 0.001457442 -0.001859626 0.005155392 0.003623563 -0.001246255 0.000102824 0.003985491 0.000330295 0.000419904 0.003777394 -0.002699863 0.001484471 -0.000442235 -0.001090528 0.001082910 -0.000145206 0.001958512 -0.001282094 0.003368040 0.000223438 0.002840892 0.005242367 0.002547901 -0.000390325 0.000758500 0.002655349 0.000659417 0.000900227 0.003728628 -0.000608682 -0.004199108 -0.003552756 0.000718058 -0.001036278 0.001401926 -0.006304678 0.002703411 -0.003487557 0.003541021 0.000574152 -0.002087081 -0.002540303 -0.002784244 0.003163605 0.002362442 0.002076761 0.004761912 -0.004655591 -0.001723159 0.000896071 -0.009476247 0.000858104 0.005608591 -0.005768281 -0.002146429 0.003032615 -0.003862693 -0.008071115 0.037135772 0.006831005 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.09876024289 -1073.09878524129 -0.000024998399 -1073.09878518549 0.000000055797 -1073.09878544544 -0.000000259946 -1073.09878546410 -0.000000018663 -1073.09878546968 -0.000000005580 -1073.09878546987 -0.000000000186 -1073.09878546987 -0.000000000006 -1073.09878546987 0.000000000008 -1073.09878547 9 1.068500026653e+03 -5.104749558661e+03 1.668633634137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74105 1.22734 0.97779 1.00860 1.07539 0.85676 1.79027 1.79682 1.80794 0.21259 0.21154 0.20996 0.58981 0.67452 0.81516 0.41617 0.57432 0.85028 1.13233 0.85936 0.94529 0.90185 0.98658 1.19749 1.24460 0.18924 0.37917 0.43181 1.15945 0.83079 0.83182 0.78357 0.90238 1.00216 1.08966 0.10310 0.15772 0.24623 1.17445 0.81406 0.73265 0.57594 0.77315 0.90053 0.88390 -0.00869 0.08294 0.06687 1.17434 0.81421 0.73277 0.60835 0.82392 0.94268 0.86238 0.01862 0.20762 0.10924 1.17424 0.81408 0.71784 0.72704 0.86229 0.92894 0.89058 0.09672 0.26356 0.17187 1.17429 0.81420 0.72215 0.64929 0.92763 0.84360 0.88840 0.20614 0.05003 0.15444 1.17439 0.81415 0.72454 0.80247 0.80738 0.83838 0.95931 0.13934 0.12462 0.25773 1.17435 0.81416 0.71844 0.79129 0.90430 0.82915 0.90237 0.15323 0.17669 0.24218 1.17438 0.81399 0.75071 0.40716 0.89549 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.163683 -0.267722 -0.106881 0.004197 -0.294122 -0.647162 -0.430169 -0.642317 -0.706171 0.519282 -0.703078 -0.377507 -0.437139 -0.364810 -0.361224 0.315805 -0.537975 0.203719 0.201313 0.241145 0.224955 0.235976 0.236905 0.210345 0.231815 0.272373 0.268876 0.251220 0.216548 0.238979 0.208288 0.231768 0.227886 0.248151 0.238096 0.219685 0.244862 0.220406 0.00000 9.00466441e-01 -8.89242922e-01 2.87810775e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2888 -2.2602 0.7315 3.2988 -109.4824 -110.1367 -111.9892 -0.4217 -11.8925 2.0264 1.0537 0.3994 -1.4531 -0.4217 -11.8925 2.0264 289.9630 -6.6314 12.9692 57.6889 -101.6886 23.9864 43.0548 -2.7226 7.0744 7.3573 -8025.4657 -1036.5992 -465.9295 247.6564 -396.4393 212.3580 14.8266 -103.7872 21.7729 -1665.5753 -1548.8315 -237.6518 23.9292 -19.5068 65.8821 0 -1073.0987855 3.829E-9 1.534E-5 0.7833748,0.2969619,-1.0803367,-0.3135424,-8.8417467,1.5065822 C01 [X(C14H21N1O1S1)] 0.9004664 -0.8892429 0.2878108 @ -0.000021201 0.000023702 0.000005273 0.000002661 0.000003691 0.000002195 -0.000011511 -0.000031082 -0.000014485 0.000030141 -0.000042641 0.000031009 -0.000026701 -0.000008436 0.000012110 0.000023529 0.000023948 -0.000010964 -0.000006137 0.000001557 -0.000003816 -0.000018901 0.000076490 0.000009734 -0.000008901 -0.000028626 0.000040101 0.000003430 -0.000005404 -0.000014029 0.000011524 -0.000004685 -0.000001176 -0.000023113 0.000007544 0.000002010 -0.000017209 -0.000000238 -0.000001582 0.000034804 0.000010283 0.000024086 0.000010457 -0.000005135 -0.000004867 -0.000010449 0.000005088 0.000012267 -0.000000388 -0.000001181 -0.000003544 -0.000004801 -0.000002474 -0.000011149 0.000011204 -0.000018751 0.000015032 0.000019600 0.000009580 -0.000005439 0.000000540 0.000006637 0.000004796 -0.000001731 0.000010884 -0.000001952 -0.000002991 -0.000020230 -0.000002011 -0.000002783 -0.000012464 -0.000005425 -0.000020253 -0.000017486 -0.000005490 0.000020337 -0.000007718 0.000007139 -0.000003053 -0.000010237 -0.000021607 0.000013480 0.000000498 -0.000024691 -0.000001883 0.000012465 -0.000012397 0.000003078 0.000001485 -0.000008898 0.000002247 -0.000002265 -0.000013533 -0.000001326 -0.000001547 0.000010483 -0.000003009 0.000005575 -0.000009654 -0.000005588 -0.000003068 0.000008145 -0.000003799 0.000008772 -0.000006288 0.000004935 0.000003821 -0.000002158 -0.000002160 0.000001352 -0.000000438 0.000005920 0.000010293 0.000001213 230.22089999999992 AuxInfo=1/0/N:11,17,7,12,13,14,15,5,9,6,8,10,4,16,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,14.3/rA:38SONCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s3;s1s5;s6;s7;s10;s10;s12;s13;s2s14s15;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000217442 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H21NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.22089999999992 0 1 AuxInfo=1/0/N:11,17,7,12,13,14,15,5,9,6,8,10,4,16,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,14.3/rA:38SONCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s3;s1s5;s6;s7;s10;s10;s12;s13;s2s14s15;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22837.inp" -scrdir="/scratch/" chk=000217442-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 000217442 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000163 0.000048 0.054099 0.017319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.412509e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1294.5171198791 220 504 220 68 68 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 38 38 38 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 0 230.22089999999992 AuxInfo=1/0/N:11,17,7,12,13,14,15,5,9,6,8,10,4,16,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,14.3/rA:38SONCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s3;s1s5;s6;s7;s10;s10;s12;s13;s2s14s15;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.356022 0.000000 2.731397 7.994294 0.000000 4.116814 6.541742 1.498366 0.000000 2.733435 8.966194 1.488166 2.508797 0.000000 4.771402 5.777431 2.508029 1.562219 3.869898 0.000000 5.215791 6.460092 2.520007 1.552882 2.978982 2.577495 0.000000 1.903131 8.470350 1.483022 2.487837 2.406851 2.931997 3.859842 0.000000 1.899737 10.348003 2.427965 3.812325 1.534613 4.925846 4.385586 2.706452 0.000000 6.219755 4.256807 3.878700 2.577920 5.082649 1.521448 3.065512 4.343808 6.300902 0.000000 5.565182 7.180166 3.046233 2.607579 3.531719 3.190826 1.544318 4.434798 4.610198 3.803377 0.000000 6.740282 3.686326 4.592772 3.251253 5.636487 2.557975 3.840146 4.862651 6.918338 1.423222 4.911350 0.000000 7.313919 3.765044 4.866589 3.608161 6.049401 2.565456 3.603515 5.496187 7.256727 1.414387 3.910453 2.427851 0.000000 8.140379 2.385446 5.945477 4.541228 6.923355 3.858387 4.845912 6.267340 8.262088 2.468276 5.859831 1.405794 2.814600 0.000000 8.635546 2.500212 6.171325 4.815357 7.276140 3.873489 4.667842 6.785001 8.559833 2.473091 5.051101 2.822298 1.415329 2.452378 0.000000 8.996942 1.405242 6.626230 5.193424 7.654302 4.376317 5.198543 7.110302 9.003223 2.854930 5.920388 2.443515 2.443266 1.418041 1.415786 0.000000 11.368029 1.463934 8.912723 7.477213 9.906667 6.655222 7.209255 9.490157 11.277093 5.159252 7.681295 4.893999 4.304953 3.725104 2.890746 2.451881 0.000000 4.365905 6.359235 2.150619 1.124278 2.793864 2.177173 2.168942 2.763456 4.160815 2.794648 3.539406 2.937941 4.017840 4.193503 5.025722 5.093203 7.452237 0.000000 3.111538 8.908432 2.171464 2.796998 1.119568 4.235355 3.340035 2.759874 2.186083 5.275767 4.253397 5.548601 6.372089 6.783149 7.487087 7.662700 9.957140 2.614756 0.000000 3.713232 8.981553 2.131716 2.783558 1.103061 4.207958 2.632104 3.370153 2.175631 5.278733 2.962052 5.929227 6.052270 7.119971 7.232954 7.702637 9.816532 3.199514 1.800424 0.000000 4.403551 6.202476 2.717986 2.184642 4.123391 1.106289 3.522219 2.533455 4.977071 2.146587 4.182783 2.779368 3.314721 4.127508 4.518298 4.840474 7.180789 2.497397 4.395013 4.707226 0.000000 4.890831 6.282312 2.724040 2.180485 4.125796 1.105188 2.848410 3.237741 4.996031 2.174934 2.881177 3.464334 2.674543 4.636484 4.084718 4.885939 6.965535 3.088033 4.737715 4.348171 1.774412 0.000000 6.158134 5.461378 3.449471 2.157504 3.993710 2.741274 1.105948 4.638692 5.443869 2.627447 2.181927 3.258479 2.979528 4.030444 3.814558 4.268064 6.192369 2.468829 4.184048 3.677184 3.745487 3.143017 0.000000 5.282776 7.128157 2.825737 2.185728 2.702792 3.523327 1.107049 4.193449 4.163707 4.011031 2.181781 4.547538 4.615276 5.498497 5.563518 5.949282 7.920661 2.437915 2.863576 2.143949 4.342879 3.878857 1.764281 0.000000 2.476618 8.191014 2.175240 2.702967 2.873021 3.148250 4.175158 1.115074 3.355034 4.323900 5.060730 4.507124 5.631375 5.876199 6.794201 6.894599 9.332339 2.513856 2.783401 3.883297 2.578353 3.764652 4.789735 4.422937 0.000000 2.474957 8.349622 2.142329 2.903432 3.343584 2.758195 4.288955 1.099827 3.528032 4.189467 4.655389 4.846675 5.238000 6.233539 6.554955 6.976837 9.302320 3.355025 3.823623 4.187926 2.159489 2.841774 4.978178 4.845254 1.816193 0.000000 2.478460 10.720973 2.833695 4.223576 2.192695 5.208073 4.594043 3.282038 1.100527 6.617456 4.442012 7.419291 7.408774 8.753645 8.754439 9.354874 11.539275 4.801258 3.095775 2.434587 5.360574 5.044383 5.694705 4.463376 4.141017 3.862806 0.000000 2.480755 11.123653 3.383664 4.655740 2.202821 5.880432 5.140903 3.574546 1.101150 7.193643 5.460362 7.689285 8.193559 9.004766 9.452583 9.813298 12.097517 4.823703 2.423565 2.696722 5.909348 6.037480 6.170703 4.718728 4.005013 4.474158 1.810781 0.000000 5.968651 6.735483 3.486122 2.929410 4.306856 2.930957 2.203080 4.682773 5.296294 3.407168 1.104814 4.694518 3.234806 5.578594 4.417574 5.465378 7.125128 3.933688 5.057584 3.912436 3.942840 2.351276 2.513418 3.106186 5.336343 4.648490 5.074614 6.243471 0.000000 4.868320 8.163516 2.690719 2.839837 3.026186 3.542173 2.198070 4.050331 3.817729 4.492093 1.104098 5.614870 4.748273 6.696160 5.990233 6.859279 8.702713 3.837669 3.950437 2.459288 4.359435 3.112030 3.104990 2.596135 4.847094 4.294598 3.476264 4.695919 1.779199 0.000000 6.485171 7.457132 4.028752 3.555052 4.247395 4.196496 2.193137 5.465788 5.316883 4.579079 1.105418 5.610112 4.480404 6.391098 5.424243 6.310696 7.828280 4.349398 4.898372 3.455802 5.228643 3.912710 2.556326 2.477138 6.057628 5.745210 5.086746 6.051519 1.782347 1.795520 0.000000 6.209122 4.547521 4.350152 3.173708 5.293125 2.760024 4.055627 4.398542 6.518335 2.183196 5.295986 1.097204 3.425945 2.162568 3.919394 3.432563 5.852362 2.560937 5.042805 5.743550 2.670748 3.815706 3.674735 4.599045 3.827252 4.505967 7.153694 7.204106 5.240433 5.858539 6.063211 0.000000 7.277569 4.660868 4.851726 3.798779 6.050522 2.772963 3.642054 5.574935 7.143934 2.173177 3.497598 3.426066 1.097029 3.911584 2.169117 3.431860 4.955929 4.467901 6.552579 5.964769 3.602671 2.429414 3.218207 4.712800 5.917972 5.232152 7.132454 8.134971 2.599094 4.270966 4.042476 4.338761 0.000000 8.709223 2.561039 6.662970 5.294459 7.543783 4.744702 5.656433 6.880377 8.885469 3.466696 6.794116 2.187836 3.908847 1.094441 3.434213 2.166201 4.021619 4.755008 7.259259 7.792118 4.878650 5.608829 4.847210 6.178584 6.337233 6.913712 9.470682 9.548904 6.597499 7.613490 7.302671 2.511783 5.005753 0.000000 9.481941 2.793728 6.984653 5.678980 8.078390 4.738524 5.357503 7.669160 9.336399 3.454125 5.494012 3.916457 2.173703 3.452563 1.094337 2.192668 2.590745 5.992984 8.366744 7.942341 5.431087 4.757027 4.505891 6.255338 7.766727 7.389101 9.435073 10.252686 4.760376 6.454279 5.724354 5.013569 2.483185 4.346754 0.000000 11.339710 2.133952 8.768366 7.331848 9.676748 6.649364 6.840535 9.505408 11.071634 5.210595 7.201348 5.125928 4.229806 4.096486 2.876007 2.775919 1.107810 7.382290 9.771738 9.466445 7.322733 6.887688 5.799449 7.505132 9.429814 9.376841 11.274236 11.879205 6.681714 8.261660 7.207841 6.127506 4.748125 4.523750 2.383550 0.000000 12.320088 2.048195 9.888600 8.434043 10.845341 7.652251 8.170781 10.436709 12.240212 6.139544 8.707495 5.717628 5.371328 4.433423 3.963548 3.329370 1.099941 8.323310 10.829110 10.761643 8.132175 8.017681 7.127884 8.821734 10.210892 10.273205 12.543332 13.028678 8.191349 9.741109 8.820633 6.595671 6.052556 4.489193 3.684591 1.804707 0.000000 11.408480 2.133872 9.024577 7.658710 10.132937 6.651380 7.486090 9.528818 11.426258 5.211167 7.815596 5.123525 4.231603 4.093707 2.878498 2.776978 1.107747 7.746589 10.275965 10.082913 7.120101 6.833629 6.546055 8.306409 9.439631 9.215698 11.627018 12.310068 7.125825 8.785805 8.032505 6.120310 4.749262 4.516615 2.385570 1.809166 1.804591 0.000000 C14H21NOS 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 0 230.22089999999992 AuxInfo=1/0/N:11,17,7,12,13,14,15,5,9,6,8,10,4,16,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,14.3/rA:38SONCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s3;s1s5;s6;s7;s10;s10;s12;s13;s2s14s15;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1933879 0.1509716 0.1424601 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= 11026 NPrTT= 54375 LenC2= 9618 LenP2D= 30743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.93D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 209 209 209 210 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1072.80640312179 -1072.88540220187 -0.078999080079 -1073.07158526125 -0.186183059381 -1073.07645362572 -0.004868364467 -1073.09694607399 -0.020492448270 -1073.09836184267 -0.001415768687 -1073.09841518900 -0.000053346325 -1073.09842660414 -0.000011415137 -1073.09880071923 -0.000374115094 -1073.09880055973 0.000000159503 -1073.09880110349 -0.000000543761 -1073.09880121563 -0.000000112138 -1073.09880123032 -0.000000014690 -1073.09880123091 -0.000000000592 -1073.09880123093 -0.000000000021 -1073.09880123094 -0.000000000008 -1073.09880123 16 1.068500006140e+03 -5.104749657988e+03 1.668633730737e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908189. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.46D+02 1.12D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 9.75D+01 2.55D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.36D-01 6.47D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.81D-04 1.71D-03. 62 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.76D-08 9.47D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.15D-12 7.62D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 5.52D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 523 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.960 -5.653 151.015 -3.878 -8.608 129.534 385.870 -10.435 274.872 -16.762 -35.306 243.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2570.900S Wed Dec 6 13:50:53 2017 -88.06654 -18.79162 -13.99847 -9.96299 -9.95137 -9.94168 -9.93352 -9.92942 -9.92212 -9.90913 -9.90670 -9.90598 -9.90482 -9.90247 -9.89743 -9.89083 -9.87767 -7.66749 -5.69104 -5.68666 -5.67578 -0.96681 -0.85438 -0.77796 -0.73568 -0.69879 -0.68499 -0.67873 -0.66626 -0.65049 -0.61959 -0.58001 -0.55312 -0.54607 -0.53334 -0.52036 -0.49338 -0.47816 -0.44866 -0.43318 -0.42876 -0.41964 -0.41251 -0.40504 -0.39854 -0.39094 -0.37670 -0.37466 -0.37009 -0.36084 -0.34849 -0.34389 -0.33596 -0.33540 -0.32777 -0.31742 -0.31199 -0.30535 -0.29707 -0.28701 -0.28420 -0.27760 -0.26773 -0.26517 -0.22708 -0.18911 -0.18052 -0.17064 -0.03905 -0.02585 -0.00206 0.02810 0.04338 0.07569 0.08121 0.08923 0.09027 0.09175 0.10061 0.10827 0.10902 0.12170 0.13015 0.13764 0.14057 0.14335 0.14902 0.15500 0.15972 0.16368 0.16548 0.16722 0.16893 0.17654 0.18324 0.18671 0.19091 0.19504 0.19900 0.20767 0.21562 0.22102 0.22396 0.23064 0.23491 0.24976 0.26537 0.26953 0.27122 0.29281 0.29313 0.29638 0.30335 0.30976 0.31259 0.31607 0.32478 0.32866 0.33472 0.34335 0.35452 0.35758 0.36092 0.37272 0.37803 0.38690 0.39256 0.39681 0.40405 0.41641 0.41886 0.42968 0.43470 0.44058 0.44367 0.45138 0.46021 0.47649 0.48355 0.49491 0.50886 0.53069 0.53608 0.55293 0.56699 0.58696 0.59693 0.59818 0.62492 0.62783 0.64817 0.65907 0.67140 0.70080 0.73355 0.75599 0.77462 0.77708 0.79204 0.80311 0.84371 0.85847 0.87110 0.88157 0.90912 0.91817 0.94189 0.95866 0.97623 0.98338 0.99574 1.01761 1.03570 1.04254 1.05345 1.06221 1.07974 1.08519 1.08621 1.09864 1.11156 1.11501 1.13173 1.13273 1.14524 1.17974 1.18161 1.19443 1.21381 1.26638 1.29022 1.30078 1.35079 1.36893 1.40318 1.41019 1.48560 1.57897 1.78965 5.15194 5.16303 5.20927 7.40214 22.31867 22.48411 22.51163 22.54051 22.55196 22.57647 22.58037 22.61566 22.63251 22.65628 22.66960 22.69798 22.72486 22.78869 31.55078 41.56037 191.64283 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 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.163726 -0.267714 -0.106805 0.004226 -0.294104 -0.647353 -0.430224 -0.642426 -0.706191 0.519464 -0.703093 -0.377630 -0.437047 -0.364795 -0.361234 0.315780 -0.537963 0.203708 0.201317 0.241131 0.224968 0.236031 0.236892 0.210356 0.231836 0.272384 0.268881 0.251229 0.216563 0.238991 0.208300 0.231781 0.227852 0.248146 0.238079 0.219681 0.244863 0.220396 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 S O N C C C C C C C C C C C C C C 0.163726 -0.267714 -0.106805 0.207934 0.148344 -0.186355 0.017024 -0.138206 -0.186082 0.519464 -0.039239 -0.145849 -0.209195 -0.116649 -0.123155 0.315780 0.146977 0.00000 -9.49937286e-01 8.49836561e-01 2.43899769e-01 2.55960420e+02 -5.65259574e+00 1.51014582e+02 -3.87842916e+00 -8.60847175e+00 1.29534436e+02 -0.0025 -0.0021 -0.0012 3.2492 7.3378 22.0237 24.6859 37.8651 51.3092 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4879 37.8554 51.1529 58.5938 92.9285 100.3625 117.4958 139.9734 156.7914 172.4179 192.0803 221.1943 230.0824 257.0575 303.6780 327.5429 342.5709 353.4727 393.8424 414.8693 435.2869 470.3918 506.4916 515.7673 561.6679 603.0114 634.0183 654.4511 706.9518 714.7647 741.8576 763.8607 791.9120 811.2333 817.3612 835.6518 853.1266 889.8409 928.6613 938.8957 952.5545 961.2749 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2.6144 1.2665 1.4246 2.6033 1.3371 1.6759 1.3444 1.3580 1.2273 1.5114 1.4480 1.8656 4.4300 1.1774 1.1872 1.3268 1.2276 1.3207 1.3581 1.6363 1.3877 1.3614 4.6373 1.2261 3.2913 1.1722 1.0949 1.0787 1.0505 1.0560 1.0894 1.0820 1.0641 1.0847 1.0813 2.3611 6.9692 6.4957 1.0806 1.0709 1.0688 1.0331 1.0362 1.0612 1.0620 1.0872 1.0705 1.1038 1.1003 1.0844 1.0990 1.0929 1.0997 1.0894 1.1099 1.0910 1.0969 1.0939 1.0952 0.0015 0.0036 0.0053 0.0080 0.0162 0.0207 0.0237 0.0518 0.0350 0.0443 0.0298 0.0846 0.0396 0.0860 0.1913 0.1574 0.1800 0.2014 0.4108 0.2993 0.4502 0.5155 0.5087 0.4917 0.5289 0.6682 1.6154 1.0646 1.1431 1.2244 1.2131 0.6467 0.6484 0.8770 0.6049 0.7184 1.0035 0.9050 0.7642 0.7162 0.8888 0.7402 1.1438 4.9860 1.2710 1.4532 0.9367 1.0320 1.2173 1.8555 0.9238 1.0436 1.9553 1.0231 1.3032 1.0589 1.1074 1.0060 1.2707 1.2573 1.6375 3.9469 1.1122 1.1372 1.2827 1.2158 1.3287 1.4098 1.7087 1.5025 1.4864 5.2294 1.3990 3.8930 1.4248 1.3557 1.3632 1.3289 1.3414 1.3935 1.3844 1.3712 1.4140 1.4306 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