Gaussian 09 GINC-KIMIK2064 CBGUSER 000208208 EM64L-G09RevD.01 10-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 300.2510999999998 0 1 AuxInfo=1/0/N:20,21,9,16,17,18,10,15,8,19,11,12,13,14,22,7,6,5,4,2,3,1/E:(1,2)(5,6)(11,12)(13,14)(20,21)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:42SO1O1NNNN2CCCC3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5s9;;s11;s2s4s11;s3s4s12;s5;s15;s11;s12;s1s16;s17;s18s20;s1s6s7;s8;s8;s9;s9;s10;s10;s5;s15;s15;s16;s16;s17;s18;s19;s19;s20;s21;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29822.inp" -scrdir="/scratch/" chk=000208208.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 000208208 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 19 22 13 14 8 13 14 10 15 29 22 40 41 22 42 9 23 24 10 25 26 27 28 12 13 17 14 18 16 30 31 19 32 33 20 34 21 35 36 37 21 38 39 1.8243 1.788 1.2037 1.2031 1.4851 1.4378 1.4409 1.4957 1.4952 1.0256 1.4109 1.0112 1.0103 1.2856 1.0144 1.5364 1.1177 1.1147 1.5374 1.1072 1.1085 1.1187 1.1103 1.4227 1.5053 1.3776 1.5031 1.3776 1.5406 1.1144 1.1113 1.52 1.1123 1.1093 1.4158 1.0907 1.4158 1.0907 1.1076 1.1089 1.3898 1.0911 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 8 8 13 10 10 15 22 22 40 22 4 4 4 9 9 23 8 8 8 10 10 25 5 5 5 9 9 27 12 12 13 11 11 14 2 2 4 3 3 4 5 5 5 16 16 30 15 15 15 19 19 32 11 11 20 12 12 21 1 1 1 16 16 36 17 17 21 18 18 20 1 1 6 1 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 13 14 14 15 29 29 40 41 41 42 9 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 17 17 14 18 18 4 11 11 4 12 12 16 30 31 30 31 31 19 32 33 32 33 33 20 34 34 21 35 35 16 36 37 36 37 37 21 38 38 20 39 39 6 7 7 103.6993 124.5134 122.9886 112.4648 111.7176 109.5713 109.873 118.8518 117.6054 112.6372 121.231 112.1133 108.6715 107.799 110.2465 110.443 107.4159 111.8706 110.7626 108.8869 109.5125 110.2585 105.3477 108.9951 108.7119 113.1015 109.3783 109.9403 106.6372 108.8869 121.227 129.8861 108.7486 121.2674 129.9836 125.2821 129.8273 104.8903 124.3907 130.6148 104.9928 108.835 107.7812 113.294 109.8639 110.2368 106.7563 110.1663 108.843 109.9444 111.1548 110.9111 105.7143 117.6747 121.4461 120.8791 117.656 121.4605 120.8835 106.068 109.6063 109.7466 112.5823 112.6119 106.2321 121.0904 118.8838 120.0257 121.0843 118.8853 120.0304 111.2604 118.7284 129.8906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 22 22 22 19 19 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 15 29 29 29 10 10 10 29 29 29 40 40 41 41 42 42 4 4 4 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 13 13 17 17 12 12 17 17 12 12 13 13 11 11 18 18 11 11 14 14 5 5 5 30 30 30 31 31 31 15 15 15 32 32 32 33 33 33 11 11 34 34 12 12 35 35 17 17 38 38 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 22 22 8 8 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 22 22 22 22 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 16 36 37 6 7 9 23 24 9 23 24 2 11 2 11 3 12 3 12 9 27 28 9 27 28 16 30 31 16 30 31 1 7 1 7 1 6 10 25 26 10 25 26 10 25 26 5 27 28 5 27 28 5 27 28 14 18 14 18 2 4 2 4 20 34 20 34 3 4 3 4 21 35 21 35 19 32 33 19 32 33 19 32 33 1 36 37 1 36 37 1 36 37 21 38 21 38 20 39 20 39 18 39 18 39 -172.4924 65.7169 -50.5875 176.1218 -0.2765 74.6954 -47.418 -163.5414 -103.0503 134.8363 18.713 0.5093 -179.2948 178.4632 -1.3409 -1.2163 179.2112 -179.2063 1.2212 169.2029 50.0533 -68.1841 -68.7949 172.0555 53.8181 178.9708 -61.9239 55.9619 57.1423 176.2476 -65.8666 15.6606 -168.4567 157.2871 -26.8302 179.1425 3.5186 -94.8949 27.591 142.9869 26.3162 148.8021 -95.8021 144.8676 -92.6465 22.7494 -72.1896 46.5439 163.3174 164.6143 -76.6522 40.1213 49.1397 167.8732 -75.3532 -0.2089 179.98 179.7771 -0.0339 -178.8718 0.9199 1.1438 -179.0645 0.0657 -179.8979 -179.9515 0.0849 179.8801 -0.5847 -0.3306 179.2046 -0.0286 179.9419 -179.7952 0.1754 176.817 54.706 -60.652 59.022 -63.089 -178.447 -58.3585 179.5305 64.1725 179.9158 -60.2174 59.8603 -59.3504 60.5164 -179.4059 57.9556 177.8224 -62.1 -0.0365 179.9921 179.9274 -0.0441 0.0577 -179.9802 -179.913 0.049 -0.0257 -179.9873 179.9454 -0.0162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 252 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= 15576 NPrTT= 78336 LenC2= 11580 LenP2D= 35738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00187 0.00234 0.00279 0.00336 0.00367 0.00439 0.00486 0.00580 0.00889 0.00950 0.01073 0.01170 0.01266 0.01619 0.01715 0.01773 0.01986 0.02048 0.02064 0.02129 0.02205 0.02218 0.02966 0.03490 0.03682 0.03772 0.03976 0.04199 0.04493 0.04604 0.04786 0.04899 0.04960 0.05091 0.05256 0.05466 0.05528 0.05578 0.08014 0.08238 0.08865 0.09043 0.09544 0.11476 0.12105 0.12145 0.12300 0.12541 0.12682 0.12779 0.14483 0.15261 0.15641 0.15947 0.16000 0.16001 0.16003 0.16048 0.19368 0.21437 0.21993 0.22013 0.22295 0.22420 0.22644 0.22880 0.23314 0.23862 0.24525 0.24545 0.24737 0.25013 0.25035 0.25391 0.25629 0.25919 0.27924 0.28447 0.29381 0.30609 0.30722 0.31321 0.31672 0.31853 0.32110 0.32176 0.32247 0.32413 0.32476 0.32573 0.32700 0.32734 0.32795 0.32821 0.33055 0.33632 0.33852 0.34464 0.34686 0.34705 0.34737 0.34847 0.36044 0.37161 0.39030 0.39750 0.40788 0.42547 0.43522 0.43862 0.45196 0.45885 0.46053 0.46419 0.47908 0.49799 0.70344 0.88632 1.03116 RFO step: Lambda=-5.28544578D-09. 1 2 0.00122569 0.00000065 0.00000028 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.57148 3.50450 2.37508 2.37491 2.78902 2.69526 2.69619 2.79423 2.79725 1.94591 2.63268 1.92497 1.92347 2.46460 1.95964 2.92147 2.08766 2.08651 2.92024 2.09102 2.09406 2.09070 2.10988 2.67502 2.83620 2.65038 2.83287 2.65049 2.91787 2.09281 2.11531 2.90159 2.08878 2.09321 2.68302 2.06834 2.68285 2.06833 2.08590 2.08530 2.67970 2.06984 2.06983 1.73685 2.18569 2.14682 1.95030 2.02768 1.95112 1.94697 2.11453 2.09947 2.06918 2.01670 1.96882 1.88232 1.87122 1.89417 1.92952 1.91700 1.95296 1.92018 1.88553 1.93363 1.90475 1.86392 1.92762 1.87814 1.97831 1.91022 1.91035 1.85682 1.89349 2.11986 2.26984 1.88983 2.12021 2.27313 2.19221 2.24709 1.84388 2.18012 2.25576 1.84725 1.92365 1.87427 1.97252 1.91499 1.90254 1.87466 1.94351 1.89929 1.91391 1.93489 1.89050 1.88065 2.05158 2.10839 2.12322 2.05150 2.10833 2.12335 1.96881 1.82773 1.83122 1.96250 1.93997 1.92640 2.11169 2.08828 2.08322 2.11154 2.08841 2.08323 1.93160 2.09651 2.25506 -1.50908 2.63446 0.60523 3.07216 -0.07606 1.73473 -0.35682 -2.42027 -1.43869 2.75294 0.68949 -0.02278 3.11732 -3.13563 0.00447 0.01282 -3.11928 3.12642 -0.00568 2.70317 0.61900 -1.42915 -1.31812 2.88090 0.83275 -3.12313 -1.03779 1.02647 0.89617 2.98151 -1.23741 -0.03304 3.11595 3.10785 -0.02635 -3.13275 0.00085 -1.34272 0.81469 2.84333 0.74198 2.89940 -1.35515 2.84549 -1.28028 0.74836 -1.13648 0.92817 2.95685 2.99688 -1.22165 0.80703 0.94938 3.01403 -1.24047 -0.00203 -3.13907 3.13790 0.00086 3.13868 -0.00135 -0.00106 -3.14109 -0.00013 -3.13998 3.13940 -0.00045 -3.12689 0.00464 0.00961 3.14114 -0.00112 3.13946 -3.13705 0.00353 -3.12106 1.02419 -1.02895 1.10169 -1.03625 -3.08938 -0.94672 -3.08466 1.14539 -3.13464 -1.07238 1.09729 -1.01734 1.04493 -3.06859 1.04263 3.10489 -1.00863 -0.00029 -3.14120 3.13955 -0.00136 0.00071 -3.14139 -3.13987 0.00123 -0.00001 -3.14110 3.14091 -0.00019 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 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 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00013 -0.00010 -0.00011 -0.00014 -0.00011 -0.00015 -0.00009 -0.00010 -0.00012 -0.00007 -0.00008 -0.00013 -0.00008 -0.00009 0.00002 0.00002 0.00000 0.00000 -0.00005 -0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00006 0.00000 -0.00006 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00004 0.00001 0.00005 0.00003 0.00000 0.00004 0.00017 0.00019 0.00019 0.00019 0.00020 0.00020 0.00016 0.00018 0.00018 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00012 -0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00005 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00004 0.00005 -0.00004 -0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00007 0.00000 0.00004 -0.00001 0.00005 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00002 -0.00002 0.00001 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00017 -0.00018 -0.00012 -0.00023 -0.00021 -0.00033 -0.00032 -0.00035 -0.00042 -0.00041 -0.00044 -0.00008 -0.00010 0.00000 -0.00002 0.00011 0.00011 0.00003 0.00003 -0.00022 -0.00025 -0.00027 -0.00021 -0.00024 -0.00026 0.00025 0.00021 0.00018 0.00022 0.00018 0.00015 -0.00040 -0.00043 -0.00009 -0.00012 -0.00010 -0.00008 -0.00025 -0.00027 -0.00026 -0.00020 -0.00022 -0.00021 -0.00021 -0.00023 -0.00023 -0.00003 0.00000 0.00003 0.00001 0.00003 0.00007 0.00000 0.00002 0.00006 0.00002 0.00007 -0.00004 0.00000 -0.00003 0.00000 0.00004 0.00007 -0.00001 0.00000 -0.00009 -0.00008 -0.00003 -0.00003 -0.00008 -0.00008 0.00001 0.00001 0.00007 0.00007 0.00019 0.00021 0.00023 0.00024 0.00026 0.00028 0.00021 0.00023 0.00025 0.00102 0.00104 0.00095 0.00101 0.00104 0.00095 0.00094 0.00097 0.00088 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 3.57136 3.50447 2.37511 2.37493 2.78902 2.69525 2.69618 2.79428 2.79729 1.94591 2.63267 1.92497 1.92346 2.46461 1.95965 2.92148 2.08765 2.08651 2.92026 2.09103 2.09405 2.09069 2.10986 2.67503 2.83619 2.65038 2.83286 2.65049 2.91785 2.09280 2.11531 2.90159 2.08878 2.09321 2.68302 2.06834 2.68285 2.06833 2.08590 2.08531 2.67970 2.06984 2.06983 1.73686 2.18571 2.14681 1.95029 2.02768 1.95115 1.94696 2.11450 2.09946 2.06923 2.01669 1.96885 1.88237 1.87118 1.89412 1.92951 1.91703 1.95295 1.92015 1.88556 1.93363 1.90476 1.86392 1.92762 1.87815 1.97827 1.91023 1.91033 1.85685 1.89348 2.11986 2.26985 1.88982 2.12021 2.27314 2.19221 2.24707 1.84390 2.18012 2.25575 1.84727 1.92364 1.87424 1.97251 1.91498 1.90260 1.87466 1.94355 1.89929 1.91396 1.93487 1.89049 1.88061 2.05157 2.10838 2.12323 2.05149 2.10833 2.12336 1.96885 1.82774 1.83124 1.96248 1.93998 1.92633 2.11169 2.08829 2.08321 2.11155 2.08841 2.08322 1.93161 2.09648 2.25507 -1.50925 2.63428 0.60511 3.07193 -0.07627 1.73441 -0.35714 -2.42062 -1.43911 2.75253 0.68905 -0.02285 3.11722 -3.13562 0.00445 0.01292 -3.11917 3.12644 -0.00565 2.70294 0.61876 -1.42942 -1.31834 2.88066 0.83248 -3.12288 -1.03759 1.02665 0.89640 2.98169 -1.23726 -0.03344 3.11552 3.10776 -0.02647 -3.13285 0.00077 -1.34297 0.81442 2.84307 0.74179 2.89918 -1.35536 2.84528 -1.28051 0.74813 -1.13651 0.92817 2.95689 2.99689 -1.22162 0.80710 0.94938 3.01406 -1.24041 -0.00201 -3.13900 3.13785 0.00086 3.13865 -0.00135 -0.00101 -3.14102 -0.00014 -3.13998 3.13932 -0.00053 -3.12692 0.00461 0.00953 3.14106 -0.00112 3.13947 -3.13698 0.00360 -3.12087 1.02439 -1.02872 1.10194 -1.03599 -3.08910 -0.94650 -3.08443 1.14565 -3.13363 -1.07134 1.09824 -1.01633 1.04596 -3.06764 1.04357 3.10586 -1.00775 -0.00028 -3.14119 3.13955 -0.00136 0.00069 -3.14140 -3.13988 0.00121 0.00000 -3.14110 3.14090 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.006100 0.001226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.419057e-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 R40 R41 R42 R43 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 19 22 13 14 8 13 14 10 15 29 22 40 41 22 42 9 23 24 10 25 26 27 28 12 13 17 14 18 16 30 31 19 32 33 20 34 21 35 36 37 21 38 39 1.8899 1.8545 1.2568 1.2567 1.4759 1.4263 1.4268 1.4786 1.4802 1.0297 1.3932 1.0187 1.0179 1.3042 1.037 1.546 1.1047 1.1041 1.5453 1.1065 1.1081 1.1064 1.1165 1.4156 1.5009 1.4025 1.4991 1.4026 1.5441 1.1075 1.1194 1.5355 1.1053 1.1077 1.4198 1.0945 1.4197 1.0945 1.1038 1.1035 1.418 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 8 8 13 10 10 15 22 22 40 22 4 4 4 9 9 23 8 8 8 10 10 25 5 5 5 9 9 27 12 12 13 11 11 14 2 2 4 3 3 4 5 5 5 16 16 30 15 15 15 19 19 32 11 11 20 12 12 21 1 1 1 16 16 36 17 17 21 18 18 20 1 1 6 1 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 13 14 14 15 29 29 40 41 41 42 9 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 17 17 14 18 18 4 11 11 4 12 12 16 30 31 30 31 31 19 32 33 32 33 33 20 34 34 21 35 35 16 36 37 36 37 37 21 38 38 20 39 39 6 7 7 99.5142 125.2309 123.0035 111.7442 116.1775 111.7911 111.5534 121.1534 120.291 118.5555 115.5483 112.805 107.8488 107.2131 108.5278 110.5535 109.8362 111.8962 110.018 108.0332 110.7889 109.1344 106.7945 110.4446 107.6096 113.3488 109.4473 109.4552 106.3881 108.4889 121.459 130.0521 108.2795 121.4789 130.241 125.6043 128.7488 105.6468 124.9119 129.2458 105.8397 110.2172 107.3875 113.0172 109.7209 109.0073 107.41 111.355 108.8216 109.6591 110.8611 108.3176 107.7533 117.5467 120.8019 121.6513 117.542 120.7987 121.6593 112.8045 104.7212 104.9213 112.4429 111.1523 110.3745 120.9908 119.6494 119.3598 120.9826 119.6569 119.3605 110.6724 120.1211 129.2052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 22 22 22 19 19 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 15 29 29 29 10 10 10 29 29 29 40 40 41 41 42 42 4 4 4 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 13 13 17 17 12 12 17 17 12 12 13 13 11 11 18 18 11 11 14 14 5 5 5 30 30 30 31 31 31 15 15 15 32 32 32 33 33 33 11 11 34 34 12 12 35 35 17 17 38 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 19 19 19 22 22 8 8 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 22 22 22 22 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 16 36 37 6 7 9 23 24 9 23 24 2 11 2 11 3 12 3 12 9 27 28 9 27 28 16 30 31 16 30 31 1 7 1 7 1 6 10 25 26 10 25 26 10 25 26 5 27 28 5 27 28 5 27 28 14 18 14 18 2 4 2 4 20 34 20 34 3 4 3 4 21 35 21 35 19 32 33 19 32 33 19 32 33 1 36 37 1 36 37 1 36 37 21 38 21 38 20 39 20 39 18 39 18 -86.4639 150.9437 34.6772 176.0216 -4.3579 99.3929 -20.4441 -138.671 -82.4311 157.7319 39.505 -1.305 178.6092 -179.6582 0.256 0.7344 -178.7214 179.1305 -0.3254 154.88 35.4663 -81.8842 -75.5229 165.0634 47.7129 -178.942 -59.4612 58.8127 51.3469 170.8277 -70.8984 -1.893 178.5305 178.0667 -1.5098 -179.4933 0.0485 -76.9323 46.6783 162.9108 42.5126 166.1232 -77.6442 163.0347 -73.3546 42.8779 -65.1156 53.1802 169.4153 171.7087 -69.9955 46.2396 54.3956 172.6914 -71.0735 -0.1164 -179.8552 179.7882 0.0493 179.8331 -0.0775 -0.0605 -179.9711 -0.0072 -179.9075 179.8745 -0.0257 -179.1577 0.2661 0.5505 179.9743 -0.0644 179.8777 -179.7396 0.2025 -178.8236 58.6815 -58.9544 63.1223 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2510999999998 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4.361380 6.662118 6.994966 5.468617 7.712466 7.856260 7.362801 3.736058 4.352179 2.451068 2.586439 1.779781 0.000000 5.374029 4.668174 6.286212 4.704162 1.029732 6.728352 5.097246 3.598439 2.842880 2.092175 6.507745 6.907242 5.097427 5.909421 2.090784 2.646781 7.569120 8.258129 4.088329 8.823047 9.122291 5.591967 3.183584 4.279903 3.784102 2.634133 2.965689 2.439616 0.000000 4.573751 2.807248 6.502785 4.275365 2.096987 6.805679 5.222559 4.028147 3.951220 2.742524 5.040693 5.979759 3.762132 5.604919 1.107469 2.182816 5.662315 7.288277 2.814056 7.027602 7.730194 5.503473 3.393117 5.061533 4.743074 4.533694 2.373756 3.415508 2.970944 0.000000 4.525617 4.459476 7.391661 5.446458 2.177123 6.202216 4.164907 4.957086 4.313600 2.830637 6.438739 7.204553 5.211114 6.677658 1.119376 2.182429 7.113207 8.476995 2.736089 8.399836 9.001484 4.832616 4.491951 5.949207 5.014728 4.663399 2.861809 2.921924 2.570116 1.794807 0.000000 3.048680 4.288326 7.656845 5.510142 2.707774 5.141586 4.272735 4.750480 4.889247 4.102238 6.721782 7.570512 5.275854 6.932496 2.169602 1.105336 7.451593 8.955656 2.188184 8.857923 9.519150 4.099173 3.761137 5.460376 5.944347 4.977220 4.304913 4.825531 2.932819 2.498580 3.091437 0.000000 3.023001 5.510614 8.379919 6.427941 2.723874 4.337507 2.933745 5.506766 5.133051 4.129452 7.819354 8.553067 6.377499 7.791600 2.182177 1.107678 8.614523 9.932300 2.157229 9.989761 10.574974 3.182813 4.721842 6.227179 6.116502 5.024171 4.581673 4.463952 2.451089 3.097241 2.549757 1.787562 0.000000 9.060760 3.047243 5.763177 4.244692 6.550940 11.657763 10.364619 5.513068 6.319617 6.095665 2.176507 3.451343 2.936193 4.536288 6.363883 7.308659 1.094519 3.974388 7.602464 2.201067 3.468829 10.452886 5.483542 6.220336 6.443135 7.357416 5.103161 6.846391 7.570899 5.318863 6.835729 7.093986 8.311178 0.000000 12.429753 5.765165 3.061809 4.248236 8.000742 14.719154 13.169383 5.489410 6.117092 6.904125 3.451527 2.176518 4.540950 2.938515 8.705862 9.928025 3.974380 1.094513 10.851603 3.468735 2.201065 13.489963 6.298539 5.498566 5.529403 6.957846 6.367239 7.407325 8.746813 8.083816 9.172978 9.682676 10.587102 5.068803 0.000000 2.418785 4.795290 9.025179 6.705758 4.206376 4.931195 3.908877 6.410030 6.459558 5.262131 7.172080 8.307776 5.989071 8.074241 2.837624 2.206825 7.478928 9.576160 1.103809 8.865871 9.808980 3.746196 5.539117 7.331819 7.340613 6.840587 5.018293 5.782828 4.676260 2.659679 3.112018 2.564067 3.098974 6.823063 10.464435 0.000000 2.421489 5.913360 9.616189 7.456596 4.180359 4.093741 2.375092 6.956171 6.606796 5.250332 8.207192 9.200474 6.971225 8.800397 2.829663 2.190466 8.647096 10.485884 1.103495 10.005457 10.836631 2.725439 6.201253 7.881970 7.442685 6.827153 5.237788 5.449284 4.342705 3.229844 2.562890 3.108446 2.493538 8.098842 11.291893 1.812246 0.000000 11.590588 5.344781 6.356809 5.728203 8.708214 14.175190 12.795615 7.180561 7.953285 7.977553 3.410773 3.893552 4.791890 5.369590 8.689275 9.753223 2.180399 3.454078 10.093178 1.095315 2.175681 12.949339 7.434399 7.685917 7.773947 9.013033 7.001827 8.598306 9.701570 7.695077 9.075975 9.554739 10.714299 2.536066 4.366215 9.324668 10.524985 0.000000 13.036142 6.351690 5.356276 5.729633 9.284815 15.512596 14.006556 7.171786 7.875183 8.295214 3.893881 3.410757 5.372420 4.791868 9.636268 10.831699 3.454229 2.180395 11.460984 2.175684 1.095309 14.263233 7.745547 7.410595 7.420083 8.855788 7.493732 8.824051 10.176299 8.799757 10.038493 10.613576 11.659572 4.366247 2.536223 10.858237 11.883550 2.492096 0.000000 2.716008 9.361183 12.912186 10.802210 7.479146 1.018650 3.327926 9.972318 9.868091 8.899714 11.845582 12.811724 10.472630 12.223335 6.615856 5.149434 12.348570 14.175739 4.454088 13.764820 14.605962 2.108755 9.000479 10.582279 10.892472 9.697573 9.188596 9.220842 7.214797 7.139581 6.770316 5.295653 4.808268 11.754336 14.948508 5.111959 4.617032 14.287989 15.687099 0.000000 3.659389 10.058149 13.319074 11.319278 7.661388 1.017857 2.734228 10.409915 10.046019 9.002600 12.493637 13.380892 11.101555 12.709977 6.856866 5.549646 13.069472 14.748493 4.954179 14.473687 15.247496 2.099379 9.542702 11.042522 11.002472 9.796020 9.392874 9.116132 7.243848 7.561860 6.775649 5.964753 4.952276 12.535536 15.470569 5.808117 4.764141 15.039007 16.327549 1.750692 0.000000 3.693698 8.850098 11.843363 9.945724 6.099618 2.635979 1.036997 9.087074 8.442503 7.239321 11.130934 11.938960 9.787339 11.264968 5.281952 4.385639 11.751230 13.267288 3.942715 13.104698 13.798902 1.985668 8.386345 9.830995 9.272255 8.261224 7.634695 7.132432 5.674039 6.111769 4.883824 5.190161 3.701790 11.304469 13.947792 4.932278 3.324109 13.706011 14.855162 3.640506 2.526507 0.000000 0.6036591 0.0776498 0.0713267 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= 243 243 243 244 244 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 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= 15576 NPrTT= 78336 LenC2= 12114 LenP2D= 37275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.79D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 247 247 247 247 248 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1349.29587185061 -1349.05539850401 0.240473346594 -1349.65869152514 -0.603293021125 -1349.74561510459 -0.086923579457 -1349.78833830986 -0.042723205271 -1349.79370368070 -0.005365370839 -1349.79420896859 -0.000505287883 -1349.79428521657 -0.000076247982 -1349.79429592834 -0.000010711768 -1349.79436782215 -0.000071893817 -1349.79436878524 -0.000000963088 -1349.79436621600 0.000002569242 -1349.79437086192 -0.000004645923 -1349.79437094664 -0.000000084720 -1349.79437095180 -0.000000005161 -1349.79437095199 -0.000000000189 -1349.79437095197 0.000000000022 -1349.79437095202 -0.000000000053 -1349.79437095 18 1.344899808332e+03 -6.664119785479e+03 2.220150396807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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. 4.11877616e-02 -7.53224262e-01 -1.66428654e-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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002221904 0.019064522 0.022994735 0.065949752 -0.035176765 -0.024219756 -0.027997989 0.065548965 0.031742202 0.000576013 0.000100009 0.001287731 -0.003138162 -0.016294942 -0.011990492 -0.005731286 -0.006868031 -0.000531629 -0.015797225 -0.008065376 -0.010600559 -0.003227157 -0.003959928 0.010373236 0.000790198 0.003892589 -0.005879554 0.001475671 -0.003330978 0.004224952 0.004706555 0.018860995 0.007271615 0.019972476 0.002302420 -0.002114157 -0.067491931 0.037651145 0.028484100 0.032335422 -0.064826805 -0.031069019 -0.005616860 0.002396313 0.012708647 -0.010524345 0.000524404 0.001433591 -0.001128465 -0.014365715 -0.006076990 -0.015372554 0.000561446 0.002399168 -0.003583916 -0.010912273 -0.014793086 0.006949689 -0.014283328 -0.007039006 -0.014370307 0.008014523 0.005539622 0.017155541 0.002296961 0.001376198 -0.004479374 0.004441697 -0.004981344 -0.001939912 -0.007052062 -0.004051683 -0.001969318 -0.000997773 0.002013748 0.002477307 -0.000546791 -0.000595934 0.003308303 0.009403229 0.001533559 0.001836731 0.002305143 -0.003584976 0.001766553 0.006302907 0.000853085 0.000767436 0.004574407 -0.000159098 0.001095314 0.001472782 -0.003695783 -0.000098543 -0.001400254 -0.003908744 0.001010881 -0.000650334 -0.002069339 0.002314181 -0.001403097 -0.000940469 -0.001204600 0.002294155 0.001171041 0.000487605 0.003235349 0.001379791 0.001155660 0.001435574 0.004296003 -0.001813991 -0.002346958 -0.000741936 -0.002698125 -0.001440986 -0.000229999 -0.003340618 0.009481709 0.006505206 0.008425639 -0.006798436 -0.006006136 0.014745847 -0.005440414 -0.002308540 0.067491931 0.015733570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1349.81766738082 -1349.81768423417 -0.000016853347 -1349.81768185801 0.000002376160 -1349.81768463249 -0.000002774485 -1349.81768470596 -0.000000073470 -1349.81768471331 -0.000000007346 -1349.81768471499 -0.000000001684 -1349.81768471499 0.000000000002 -1349.81768471503 -0.000000000044 -1349.81768472 9 1.344104559124e+03 -6.732050570035e+03 2.254763680084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.077044 -18.766954 -18.766877 -14.052792 -14.022157 -13.968951 -13.968097 -10.024512 -10.023467 -9.994255 -9.939525 -9.939195 -9.935952 -9.935924 -9.935111 -9.934826 -9.929519 -9.912517 -9.911697 -9.904395 -9.893835 -9.881557 -7.678588 -5.701946 -5.696643 -5.687968 -0.982745 -0.965453 -0.882427 -0.870600 -0.811546 -0.806390 -0.783054 -0.737561 -0.718929 -0.707532 -0.690805 -0.658705 -0.626066 -0.615497 -0.586253 -0.568281 -0.559206 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74104 1.22735 0.97770 1.00805 1.07828 0.84058 1.79133 1.80524 1.79903 0.21182 0.21014 0.21117 0.61089 0.78262 0.70256 0.39976 0.81057 0.64834 1.13254 0.85912 0.97730 0.86045 1.09341 1.27348 1.00165 0.24559 0.39811 0.36055 1.13254 0.85913 0.97862 0.85621 1.26436 1.09903 1.00375 0.39549 0.24741 0.36451 1.15927 0.83093 0.82818 0.71378 0.97780 0.97244 1.11768 0.09864 0.08330 0.43354 1.15934 0.83104 0.83113 0.75939 0.94162 0.91913 1.18613 0.13177 0.10629 0.43364 1.15909 0.83139 0.81930 0.70971 0.97970 1.15719 1.00927 0.21628 0.46613 0.25871 1.15972 0.83054 0.87590 0.75926 1.06273 0.94569 0.93660 0.30705 0.28454 0.16315 1.17430 0.81424 0.73515 0.64327 0.87954 0.84398 0.91803 0.10430 0.09629 0.12982 1.17432 0.81417 0.72829 0.61859 0.89983 0.89029 0.86481 0.15676 0.15121 0.09598 1.17434 0.81427 0.73061 0.63046 0.81749 0.93223 0.87692 0.07520 0.17720 0.15939 1.17431 0.81377 0.75083 0.49671 0.89319 0.93778 0.79062 -0.11235 -0.14640 0.21805 1.17431 0.81377 0.75080 0.49591 0.93342 0.89710 0.79194 -0.14094 -0.11702 0.21577 1.17454 0.81389 0.79215 0.23472 0.89939 0.84922 0.73832 0.08209 0.16937 0.16771 1.17453 0.81388 0.79152 0.23947 0.84507 0.90569 0.73759 0.16419 0.07924 0.17121 1.17434 0.81427 0.73143 0.62579 0.87810 0.83596 0.91028 0.10179 0.11160 0.16418 1.17430 0.81421 0.72656 0.59942 0.87386 0.87798 0.90876 0.06930 0.12361 0.15758 1.17439 0.81402 0.75524 0.55891 0.93125 0.93379 0.74365 0.12707 0.10529 0.21323 1.17439 0.81402 0.75528 0.55896 0.92909 0.93615 0.74350 0.11182 0.11968 0.21290 1.17437 0.81416 0.72176 0.79983 0.82093 0.91628 0.89200 0.14245 0.19348 0.21068 1.17444 0.81416 0.75918 0.52373 0.90430 0.94419 0.74615 -0.02600 0.13928 0.23241 1.17444 0.81415 0.75918 0.52391 0.93755 0.90999 0.74713 0.13954 -0.03166 0.23752 1.17454 0.81448 0.77618 0.37117 0.82108 0.80613 0.87712 0.16105 0.19027 0.08626 0.50269 0.23581 0.51141 0.25733 0.51215 0.25911 0.51202 0.28490 0.51611 0.26297 0.51465 0.27933 0.50704 0.25452 0.51394 0.25624 0.51324 0.30739 0.51081 0.26532 0.51061 0.27162 0.51097 0.21998 0.51096 0.21999 0.51011 0.23459 0.50089 0.19975 0.51437 0.24771 0.51436 0.24784 0.48973 0.18239 0.49228 0.19089 0.50137 0.27545 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 O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.143537 -0.202189 -0.201049 -0.215549 -0.299480 -0.606783 -0.325183 -0.338909 -0.394249 -0.388111 0.183490 0.184941 0.078597 0.077580 -0.347749 -0.325588 -0.356853 -0.355789 -0.685950 -0.211834 -0.211753 -0.078281 0.261501 0.231265 0.228741 0.203076 0.220923 0.206015 0.238434 0.229818 0.179372 0.223868 0.217767 0.269048 0.269052 0.255300 0.299360 0.237921 0.237795 0.327884 0.316830 0.223185 0.00000 5.14800717e-01 -2.79127011e-01 -3.03550440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3085 -0.7095 -0.7715 1.6765 -84.1079 -133.1081 -139.1644 30.3452 6.0052 -0.5820 34.6856 -14.3146 -20.3709 30.3452 6.0052 -0.5820 235.1598 -36.6646 -13.9401 -65.1558 1.7460 27.3195 -40.1209 9.8692 -13.3592 -12.5111 -10096.6416 -1844.6149 -552.5726 1074.4560 408.5032 -45.8063 115.5739 -164.8972 111.9837 -3091.1679 -2797.0392 -433.4202 -12.7059 -84.9823 -131.5042 0 -1349.8176847 5.36E-9 7.808E-6 25.7878749,-10.6425739,-15.145301,22.5609404,4.4647134,-0.4327217 C01 [X(C15H20N4O2S1)] 0.5148007 -0.279127 -0.3035504 @ -0.000007448 0.000012898 -0.000015973 0.000014400 -0.000008098 0.000003415 -0.000006998 0.000008571 -0.000009021 -0.000001977 -0.000001924 -0.000003850 0.000003189 0.000013119 -0.000000087 0.000003023 0.000005989 0.000001532 -0.000012647 0.000004925 -0.000012539 -0.000004100 -0.000002332 -0.000000612 0.000000207 0.000009328 0.000000044 -0.000005480 -0.000015700 -0.000014225 0.000013020 -0.000010426 0.000001001 -0.000007839 0.000009176 -0.000004610 -0.000024410 0.000015356 -0.000001577 0.000009265 -0.000017818 0.000001289 0.000010500 -0.000014746 0.000000999 -0.000004388 -0.000001661 -0.000007827 -0.000003067 -0.000001283 0.000004705 0.000000244 -0.000006072 -0.000000268 0.000016794 0.000007414 0.000023517 0.000003332 -0.000002783 0.000004696 0.000001468 -0.000000703 0.000001926 0.000003400 -0.000012900 0.000036058 0.000001426 0.000004655 -0.000007042 -0.000004065 0.000002280 -0.000009993 -0.000002810 -0.000004622 -0.000008501 -0.000002677 -0.000002441 -0.000010335 0.000001343 -0.000000256 -0.000001480 0.000000451 -0.000003148 0.000003081 0.000001405 -0.000003918 -0.000004782 0.000001176 0.000003249 0.000001906 -0.000001847 -0.000002253 0.000001635 0.000003223 0.000006504 0.000002899 -0.000001776 0.000002901 -0.000000756 0.000002963 0.000000640 0.000006052 0.000001224 -0.000002145 -0.000004252 0.000003785 0.000000864 0.000002988 -0.000001801 0.000001784 0.000003013 -0.000000180 -0.000002071 0.000006490 0.000001628 -0.000006090 0.000002142 -0.000002709 0.000009160 0.000003428 -0.000004871 0.000004303 0.000003195 0.000003624 0.000000272 0.000001720 300.2510999999998 AuxInfo=1/0/N:20,21,9,16,17,18,10,15,8,19,11,12,13,14,22,7,6,5,4,2,3,1/E:(1,2)(5,6)(11,12)(13,14)(20,21)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:42SO1O1NNNN2CCCC3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5s9;;s11;s2s4s11;s3s4s12;s5;s15;s11;s12;s1s16;s17;s18s20;s1s6s7;s8;s8;s9;s9;s10;s10;s5;s15;s15;s16;s16;s17;s18;s19;s19;s20;s21;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000208208 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H20N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2510999999998 0 1 AuxInfo=1/0/N:20,21,9,16,17,18,10,15,8,19,11,12,13,14,22,7,6,5,4,2,3,1/E:(1,2)(5,6)(11,12)(13,14)(20,21)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:42SO1O1NNNN2CCCC3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5s9;;s11;s2s4s11;s3s4s12;s5;s15;s11;s12;s1s16;s17;s18s20;s1s6s7;s8;s8;s9;s9;s10;s10;s5;s15;s15;s16;s16;s17;s18;s19;s19;s20;s21;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31135.inp" -scrdir="/scratch/" chk=000208208-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 000208208 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000384 0.000073 0.071598 0.026666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.244499e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1783.3646790794 268 620 268 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 0 300.2510999999998 AuxInfo=1/0/N:20,21,9,16,17,18,10,15,8,19,11,12,13,14,22,7,6,5,4,2,3,1/E:(1,2)(5,6)(11,12)(13,14)(20,21)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:42SO1O1NNNN2CCCC3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5s9;;s11;s2s4s11;s3s4s12;s5;s15;s11;s12;s1s16;s17;s18s20;s1s6s7;s8;s8;s9;s9;s10;s10;s5;s15;s15;s16;s16;s17;s18;s19;s19;s20;s21;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.760054 0.000000 10.624121 4.714267 0.000000 8.396324 2.387706 2.380648 0.000000 5.339052 3.679251 5.749802 3.936248 0.000000 2.684062 9.216052 12.642265 10.575116 7.050246 0.000000 2.750932 7.931323 11.142776 9.151855 5.402298 2.436971 0.000000 7.762703 3.015089 2.957220 1.475886 3.043941 9.720249 8.353702 0.000000 7.756305 3.843181 3.513600 2.517346 2.484090 9.465974 7.825762 1.545976 0.000000 6.694729 3.554785 4.727971 3.206884 1.478644 8.427262 6.602660 2.561236 1.545322 0.000000 9.234296 2.488681 3.587147 2.332698 5.568031 11.674902 10.256883 3.771104 4.633243 4.843017 0.000000 10.270993 3.589279 2.492084 2.334633 6.074129 12.603817 11.119243 3.761611 4.556728 5.137060 1.415561 0.000000 7.915663 1.256840 3.563684 1.426272 4.159712 10.293554 8.915916 2.577041 3.511112 3.631775 1.500850 2.367242 0.000000 9.817553 3.567422 1.256747 1.426763 5.208540 11.982416 10.500091 2.551047 3.338977 4.252620 2.362682 1.499092 2.361706 0.000000 4.257261 3.704502 6.816776 4.747626 1.480239 6.182471 4.464523 4.176049 3.805406 2.511702 5.875835 6.661952 4.526142 6.076778 0.000000 2.859898 4.595947 7.936490 5.816659 2.480923 4.802349 3.474454 5.090127 4.918391 3.848823 6.980212 7.831540 5.569569 7.214637 1.544070 0.000000 9.673424 3.191382 4.878004 3.709561 6.578390 12.216507 10.841906 5.110011 5.931182 5.933599 1.402520 2.458280 2.632233 3.703488 6.626803 7.680309 0.000000 11.606635 4.877943 3.201737 3.712019 7.434010 13.968764 12.452072 5.095677 5.809488 6.417281 2.458569 1.402577 3.707688 2.632692 7.998092 9.200114 2.879923 0.000000 1.889944 5.287254 9.144033 6.913080 3.844896 4.133937 2.917845 6.396535 6.267068 5.052398 7.693970 8.714503 6.404387 8.303561 2.543316 1.535456 8.158223 10.031275 0.000000 11.084693 4.581128 5.266749 4.690535 7.853057 13.626685 12.210245 6.156455 6.939963 7.070456 2.413444 2.798370 3.866132 4.275613 7.969285 9.074265 1.419794 2.469634 9.553473 0.000000 11.963577 5.261961 4.590233 4.691535 8.220362 14.431891 12.944446 6.150638 6.889124 7.275525 2.798707 2.413357 4.278388 3.865297 8.566491 9.745509 2.469811 1.419706 10.394465 1.418038 0.000000 1.854500 8.024171 11.482544 9.396970 5.836130 1.393152 1.304208 8.603556 8.293639 7.166777 10.451804 11.381947 9.089906 10.793785 4.874341 3.580831 10.992704 12.734134 2.858271 12.392732 13.188067 0.000000 6.789397 2.640192 3.972054 2.097186 2.581113 8.808832 7.600077 1.104739 2.167006 2.656349 4.077377 4.394120 2.668785 3.403364 3.551318 4.237796 5.284634 5.777948 5.533267 6.479975 6.684134 7.731214 0.000000 8.507997 3.911594 2.702399 2.088498 3.913462 10.369655 9.129639 1.104134 2.192653 3.501448 4.343542 4.062767 3.347803 2.692933 5.139695 5.907337 5.714092 5.276984 7.275708 6.631782 6.451002 9.330296 1.807590 0.000000 8.756349 4.382525 2.996446 2.687938 3.442553 10.451324 8.696576 2.187601 1.106521 2.196864 4.607453 4.262994 3.788420 3.041613 4.667635 5.903126 5.909493 5.358064 7.188143 6.740569 6.509713 9.248159 3.077647 2.623196 0.000000 7.817169 4.738007 4.124752 3.429088 2.684689 9.281359 7.727338 2.163018 1.108126 2.176827 5.658267 5.515371 4.492184 4.184369 4.150745 5.032522 6.979182 6.742528 6.488940 7.987128 7.886429 8.194903 2.598656 2.401188 1.777894 0.000000 6.788649 2.818717 4.626299 2.864226 2.097669 8.753945 6.920024 2.748352 2.179557 1.106351 4.027869 4.502452 2.919996 3.908951 2.584141 4.056222 4.992775 5.759181 5.032989 6.145832 6.467543 7.443532 2.834306 3.814620 2.596075 3.087910 0.000000 7.141199 4.536905 5.289959 4.104565 2.177513 8.640955 6.618931 3.514751 2.187218 1.116502 5.621542 5.816641 4.559158 4.951172 3.009528 4.361380 6.662117 6.994966 5.468617 7.712466 7.856260 7.362802 3.736058 4.352179 2.451068 2.586438 1.779781 0.000000 5.374029 4.668174 6.286213 4.704162 1.029732 6.728351 5.097246 3.598440 2.842880 2.092175 6.507746 6.907242 5.097427 5.909422 2.090784 2.646780 7.569119 8.258130 4.088328 8.823047 9.122291 5.591967 3.183584 4.279904 3.784103 2.634133 2.965690 2.439617 0.000000 4.573751 2.807248 6.502785 4.275365 2.096988 6.805679 5.222559 4.028146 3.951219 2.742524 5.040693 5.979759 3.762132 5.604919 1.107469 2.182816 5.662315 7.288277 2.814056 7.027602 7.730194 5.503474 3.393117 5.061533 4.743074 4.533694 2.373756 3.415508 2.970944 0.000000 4.525617 4.459476 7.391660 5.446457 2.177123 6.202217 4.164907 4.957085 4.313599 2.830637 6.438738 7.204552 5.211114 6.677658 1.119376 2.182428 7.113207 8.476995 2.736089 8.399836 9.001483 4.832616 4.491951 5.949206 5.014728 4.663398 2.861808 2.921925 2.570115 1.794806 0.000000 3.048680 4.288327 7.656845 5.510143 2.707775 5.141586 4.272734 4.750481 4.889246 4.102238 6.721782 7.570512 5.275855 6.932497 2.169602 1.105337 7.451593 8.955656 2.188184 8.857924 9.519150 4.099173 3.761137 5.460376 5.944347 4.977219 4.304913 4.825531 2.932818 2.498581 3.091438 0.000000 3.023001 5.510615 8.379919 6.427942 2.723875 4.337507 2.933745 5.506767 5.133051 4.129453 7.819354 8.553067 6.377500 7.791601 2.182177 1.107678 8.614523 9.932301 2.157229 9.989761 10.574974 3.182813 4.721843 6.227179 6.116503 5.024171 4.581673 4.463953 2.451089 3.097241 2.549757 1.787562 0.000000 9.060760 3.047242 5.763177 4.244691 6.550940 11.657763 10.364619 5.513067 6.319617 6.095665 2.176506 3.451343 2.936193 4.536288 6.363884 7.308658 1.094519 3.974388 7.602464 2.201068 3.468829 10.452886 5.483542 6.220336 6.443136 7.357416 5.103161 6.846391 7.570899 5.318863 6.835729 7.093986 8.311178 0.000000 12.429753 5.765164 3.061808 4.248236 8.000742 14.719155 13.169383 5.489409 6.117093 6.904125 3.451528 2.176519 4.540950 2.938515 8.705862 9.928024 3.974380 1.094513 10.851603 3.468735 2.201066 13.489964 6.298539 5.498566 5.529403 6.957846 6.367239 7.407324 8.746814 8.083816 9.172978 9.682676 10.587102 5.068803 0.000000 2.418784 4.795291 9.025179 6.705758 4.206376 4.931195 3.908877 6.410031 6.459557 5.262131 7.172080 8.307776 5.989072 8.074241 2.837624 2.206825 7.478928 9.576160 1.103809 8.865872 9.808980 3.746196 5.539118 7.331819 7.340614 6.840587 5.018293 5.782828 4.676260 2.659680 3.112018 2.564067 3.098974 6.823063 10.464436 0.000000 2.421489 5.913361 9.616189 7.456596 4.180360 4.093741 2.375091 6.956171 6.606796 5.250332 8.207192 9.200474 6.971226 8.800398 2.829663 2.190467 8.647096 10.485885 1.103496 10.005458 10.836632 2.725438 6.201254 7.881970 7.442686 6.827153 5.237788 5.449285 4.342705 3.229844 2.562891 3.108447 2.493538 8.098842 11.291894 1.812246 0.000000 11.590588 5.344781 6.356808 5.728203 8.708214 14.175191 12.795616 7.180561 7.953285 7.977553 3.410773 3.893553 4.791890 5.369590 8.689275 9.753223 2.180400 3.454077 10.093179 1.095315 2.175681 12.949340 7.434399 7.685917 7.773948 9.013033 7.001827 8.598306 9.701570 7.695077 9.075975 9.554740 10.714300 2.536066 4.366215 9.324669 10.524986 0.000000 13.036142 6.351690 5.356276 5.729633 9.284815 15.512597 14.006556 7.171786 7.875183 8.295214 3.893882 3.410758 5.372420 4.791867 9.636268 10.831699 3.454230 2.180395 11.460985 2.175684 1.095309 14.263233 7.745547 7.410595 7.420084 8.855788 7.493733 8.824051 10.176300 8.799757 10.038493 10.613576 11.659572 4.366247 2.536224 10.858237 11.883551 2.492095 0.000000 2.716008 9.361183 12.912185 10.802210 7.479146 1.018650 3.327926 9.972318 9.868090 8.899714 11.845581 12.811723 10.472630 12.223334 6.615855 5.149434 12.348570 14.175739 4.454087 13.764820 14.605961 2.108754 9.000478 10.582278 10.892471 9.697573 9.188596 9.220841 7.214796 7.139580 6.770316 5.295652 4.808267 11.754335 14.948507 5.111958 4.617031 14.287989 15.687099 0.000000 3.659390 10.058149 13.319074 11.319278 7.661389 1.017857 2.734228 10.409916 10.046019 9.002601 12.493637 13.380892 11.101556 12.709977 6.856866 5.549646 13.069472 14.748493 4.954180 14.473687 15.247496 2.099379 9.542702 11.042522 11.002472 9.796020 9.392875 9.116133 7.243847 7.561860 6.775650 5.964752 4.952276 12.535536 15.470570 5.808117 4.764141 15.039007 16.327549 1.750692 0.000000 3.693698 8.850098 11.843362 9.945724 6.099618 2.635978 1.036997 9.087073 8.442502 7.239320 11.130934 11.938959 9.787339 11.264968 5.281951 4.385638 11.751229 13.267288 3.942715 13.104698 13.798902 1.985668 8.386344 9.830995 9.272255 8.261223 7.634694 7.132432 5.674038 6.111768 4.883824 5.190160 3.701789 11.304469 13.947791 4.932277 3.324108 13.706011 14.855162 3.640506 2.526507 0.000000 C15H20N4O2S 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 0 300.2510999999998 AuxInfo=1/0/N:20,21,9,16,17,18,10,15,8,19,11,12,13,14,22,7,6,5,4,2,3,1/E:(1,2)(5,6)(11,12)(13,14)(20,21)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:42SO1O1NNNN2CCCC3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5s9;;s11;s2s4s11;s3s4s12;s5;s15;s11;s12;s1s16;s17;s18s20;s1s6s7;s8;s8;s9;s9;s10;s10;s5;s15;s15;s16;s16;s17;s18;s19;s19;s20;s21;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6036592 0.0776498 0.0713267 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 78336 LenC2= 12114 LenP2D= 37275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.79D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 247 247 247 248 248 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1349.31261956433 -1348.65842719670 0.654192367630 -1349.56831749226 -0.909890295558 -1349.78064212024 -0.212324627985 -1349.77237552829 0.008266591954 -1349.80411150655 -0.031735978260 -1349.81712394279 -0.013012436244 -1349.81746149690 -0.000337554105 -1349.81756618941 -0.000104692513 -1349.81757462651 -0.000008437104 -1349.81768366715 -0.000109040639 -1349.81768579018 -0.000002123032 -1349.81768463875 0.000001151434 -1349.81768685570 -0.000002216947 -1349.81768709523 -0.000000239536 -1349.81768710375 -0.000000008514 -1349.81768710389 -0.000000000141 -1349.81768710400 -0.000000000116 -1349.81768710402 -0.000000000014 -1349.81768710 19 1.344104393778e+03 -6.732050188695e+03 2.254763428734e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237766 IEndB= 237766 NGot= 402653184 MDV= 402504151 LenX= 402504151 LenY= 402431886 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= 402652492 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= 660000000 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= 1.56D-14 1.00D-09 XBig12= 5.26D+02 1.07D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.84D+02 4.16D+00. 126 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 7.26D-01 8.34D-02. 126 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 4.74D-04 2.42D-03. 85 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 5.88D-08 2.21D-05. 11 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 7.18D-12 2.79D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 2.21D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 603 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.902 -13.389 215.810 18.034 -0.170 137.940 497.607 27.040 455.685 46.157 3.569 253.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4653.700S 2017-11-10T12:02:31.000+01:00 -88.07703 -18.76696 -18.76688 -14.05282 -14.02215 -13.96895 -13.96809 -10.02452 -10.02348 -9.99425 -9.93953 -9.93920 -9.93596 -9.93593 -9.93512 -9.93483 -9.92952 -9.91251 -9.91170 -9.90441 -9.89383 -9.88157 -7.67857 -5.70193 -5.69663 -5.68796 -0.98275 -0.96546 -0.88244 -0.87060 -0.81155 -0.80639 -0.78305 -0.73756 -0.71893 -0.70754 -0.69080 -0.65871 -0.62607 -0.61550 -0.58626 -0.56828 -0.55921 -0.53502 -0.53087 -0.51192 -0.50641 -0.48637 -0.47080 -0.46750 -0.45150 -0.43700 -0.43240 -0.42023 -0.41219 -0.40992 -0.40109 -0.39790 -0.38879 -0.38182 -0.37415 -0.36435 -0.35926 -0.35391 -0.34567 -0.34387 -0.33991 -0.33195 -0.33084 -0.32498 -0.31642 -0.30579 -0.30152 -0.29290 -0.27869 -0.26659 -0.25559 -0.25426 -0.24061 -0.23409 -0.22113 -0.21193 -0.20974 -0.18992 -0.15794 -0.12012 -0.07614 -0.02031 0.00085 0.00721 0.01678 0.02320 0.06706 0.07541 0.08720 0.09885 0.10051 0.10341 0.10546 0.11019 0.11159 0.11345 0.11686 0.12317 0.12894 0.13180 0.13466 0.14170 0.14488 0.15613 0.16533 0.17177 0.17740 0.18139 0.18701 0.19001 0.19366 0.20176 0.20660 0.21593 0.21711 0.21960 0.22096 0.23016 0.23300 0.23741 0.24701 0.25480 0.25834 0.26709 0.27084 0.27496 0.27986 0.29320 0.30098 0.30706 0.31411 0.31599 0.31772 0.32193 0.32982 0.33357 0.34337 0.34627 0.35116 0.35243 0.35693 0.36097 0.36401 0.36867 0.37044 0.37276 0.38703 0.39837 0.40647 0.41531 0.41765 0.42588 0.43248 0.43433 0.44053 0.44406 0.44839 0.45475 0.47049 0.47375 0.47637 0.48539 0.48867 0.51280 0.51418 0.52563 0.53310 0.54561 0.55707 0.56675 0.56731 0.58010 0.60033 0.60215 0.61024 0.63021 0.64388 0.65247 0.66441 0.66638 0.68278 0.69068 0.71427 0.73716 0.75674 0.76978 0.77952 0.79098 0.79295 0.79549 0.82392 0.83256 0.83618 0.86464 0.88092 0.89280 0.89829 0.91368 0.92542 0.93571 0.94413 0.94967 0.95660 0.97769 0.98677 1.00307 1.00712 1.02146 1.04200 1.04559 1.05788 1.06994 1.09264 1.09484 1.11348 1.12209 1.14155 1.15736 1.16026 1.16522 1.17670 1.19156 1.21521 1.24471 1.25402 1.26749 1.29990 1.32141 1.35914 1.38899 1.43227 1.43897 1.50981 1.56396 1.68525 1.74279 5.14319 5.15809 5.23857 7.44273 22.24893 22.38703 22.46882 22.50052 22.53362 22.55083 22.56025 22.56814 22.60367 22.62637 22.66076 22.66805 22.67184 22.67804 22.77055 31.43509 31.49794 31.52099 31.52318 41.53813 41.56249 191.69130 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 O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.143642 -0.202203 -0.201043 -0.215655 -0.299525 -0.606753 -0.325202 -0.338785 -0.394154 -0.388010 0.183419 0.184983 0.078561 0.077552 -0.347781 -0.325810 -0.356803 -0.355713 -0.685846 -0.211788 -0.211776 -0.078371 0.261492 0.231231 0.228740 0.203018 0.220881 0.205965 0.238424 0.229832 0.179409 0.223926 0.217846 0.269020 0.269041 0.255281 0.299343 0.237896 0.237819 0.327887 0.316820 0.223191 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O N N N N C C C C C C C C C C C C C C C 0.143642 -0.202203 -0.201043 -0.215655 -0.061101 0.037954 -0.102011 0.153938 0.037604 0.038836 0.183419 0.184983 0.078561 0.077552 0.061459 0.115962 -0.087783 -0.086672 -0.131223 0.026108 0.026042 -0.078371 0.00000 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336.5206 384.0139 396.3224 396.9642 416.9537 436.3783 456.1051 456.6113 475.2148 522.2753 532.2879 558.1719 587.0754 588.4038 646.0687 659.3511 678.6940 690.4738 698.3741 712.9319 723.7488 740.1662 784.9143 793.2779 807.2240 837.4059 847.8449 866.5065 905.7181 908.0187 952.6013 973.2549 985.5144 1001.6516 1005.2388 1012.8340 1028.2847 1041.4441 1052.5752 1063.2154 1072.1109 1078.4239 1090.2585 1110.7511 1147.0959 1157.3272 1167.1041 1170.6703 1201.3906 1223.6317 1247.0546 1252.8118 1278.6419 1282.0217 1284.1014 1290.4839 1309.8051 1316.6264 1325.7149 1344.6752 1349.2338 1357.1605 1389.1197 1416.1524 1419.1924 1445.7137 1451.2831 1453.1350 1459.8099 1465.1444 1467.2917 1479.8599 1493.7207 1613.2050 1615.8288 1616.3981 1624.7911 1640.7481 1673.8575 2861.0889 2888.9478 2988.4156 2992.9007 3009.4535 3018.0667 3020.2163 3027.1892 3053.5301 3060.0088 3085.6025 3101.6742 3138.3969 3151.7968 3163.2887 3173.5595 3367.8951 3430.7582 3527.1988 3676.0663 5.1681 6.5475 7.2252 4.6053 5.0639 6.0194 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