Gaussian 09 GINC-KIMIK2076 CBGUSER 000184244 EM64L-G09RevD.01 14-Oct-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 264.19739999999985 0 1 AuxInfo=1/0/N:9,10,11,14,15,17,18,8,21,20,16,13,19,7,12,6,5,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,15.3,17.1,18.2,19.2,21.1/rA:39O1NN2N2N1CCCCCCC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s7;s6;s6;s6;s1s2s7;s8;s13;s13;s2s4;s14;s15;s17s18;s3s4;s5s19;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22756.inp" -scrdir="/scratch/" chk=000184244.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 000184244 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 17 17 18 18 19 20 12 3 12 16 20 16 20 21 7 9 10 11 8 12 22 13 23 24 25 26 27 28 29 30 31 32 33 14 15 17 34 18 35 36 19 37 19 38 21 39 1.1998 1.377 1.468 1.4353 1.3492 1.3354 1.4203 1.1563 1.5744 1.5385 1.5384 1.5334 1.5408 1.5235 1.1189 1.5047 1.1139 1.112 1.0947 1.0961 1.0973 1.0976 1.0942 1.0972 1.0963 1.0999 1.0946 1.4036 1.4041 1.3953 1.0893 1.3946 1.0933 1.0804 1.405 1.091 1.4056 1.0917 1.4327 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 12 2 16 7 7 7 9 9 10 6 6 6 8 8 12 7 7 7 13 13 23 6 6 6 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 1 1 2 8 8 14 13 13 17 13 13 18 2 2 4 14 14 19 15 15 19 17 17 18 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 16 16 20 20 9 10 11 10 11 11 8 12 22 12 22 22 13 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 7 7 14 15 15 17 34 34 18 35 35 4 36 36 19 37 37 19 38 38 18 21 21 4 39 39 121.6873 108.1104 130.2021 105.6198 105.041 108.3244 108.5746 111.0958 109.1952 109.9699 109.6389 113.0867 109.7142 106.9914 107.7516 107.8522 111.4802 111.4405 110.0394 109.3005 110.4349 110.5897 104.8298 112.2132 112.0161 110.8362 107.7318 106.9066 106.8427 110.9366 112.6669 112.4008 106.6536 106.0339 107.7574 111.3047 112.0139 112.4191 106.8072 106.8766 107.0815 119.4188 126.1141 114.4657 120.202 120.0402 119.7577 120.2938 120.1471 119.5582 120.3285 120.0418 119.6297 109.0241 123.518 127.4559 119.6739 120.2851 120.0409 119.647 120.2314 120.1216 120.2986 119.7957 119.9056 112.2045 125.6417 122.1538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A69 A70 5 5 21 21 19 19 39 39 -1 -2 180.1038 estimate D2E/DX2|estimate D2E/DX2 179.9613 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 12 16 3 3 16 16 3 3 12 12 2 2 20 20 16 16 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 6 6 6 12 12 12 22 22 22 6 6 8 8 22 22 7 7 23 23 24 24 8 8 15 15 8 8 14 14 13 13 34 34 13 13 35 35 14 14 37 37 15 15 38 38 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 3 3 12 12 12 12 16 16 16 16 20 20 16 16 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 1 7 1 7 4 36 4 36 4 39 2 36 3 39 8 12 22 8 12 22 8 12 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 23 24 13 23 24 13 23 24 1 2 1 2 1 2 14 15 14 15 14 15 17 34 17 34 18 35 18 35 19 37 19 37 19 38 19 38 18 21 18 21 17 21 17 21 179.9809 0.1189 -7.1604 173.2332 172.6679 -6.9384 -0.0967 179.4168 -179.943 -0.4295 -0.1034 179.9346 0.0324 -179.4566 0.0445 -179.992 -67.3159 172.3652 51.2856 174.2154 53.8965 -67.1831 53.5735 -66.7455 172.175 -62.9159 58.4147 177.6434 55.1581 176.4887 -64.2826 175.4995 -63.1699 56.0587 172.4696 52.977 -69.0037 54.5526 -64.94 173.0793 -65.9915 174.5159 52.5352 170.7783 51.2772 -69.3557 -69.306 171.1929 50.56 50.7667 -68.7344 170.6326 165.6743 -71.4706 43.1371 -72.8935 49.9616 164.5693 47.5735 170.4285 -74.9638 74.1208 -106.3036 -49.3887 130.1869 -167.5458 12.0297 -92.0649 87.8202 145.3069 -34.8081 29.7284 -150.3865 -179.8799 -0.212 0.2347 179.9026 179.9573 -0.0782 -0.1571 179.8073 -0.1398 179.8035 -179.8097 0.1336 -0.0142 179.9485 -179.9787 -0.0161 -0.0328 179.8659 -179.9763 -0.0776 0.1097 -179.7889 -179.853 0.2484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11806 LenP2D= 38051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.54D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00248 0.00258 0.00275 0.00320 0.00439 0.00636 0.00792 0.01138 0.01502 0.01604 0.01670 0.01848 0.01948 0.02016 0.02027 0.02065 0.02066 0.02090 0.02093 0.02109 0.02112 0.03237 0.03927 0.04244 0.04623 0.04815 0.05148 0.05229 0.05259 0.05300 0.05424 0.05447 0.05564 0.05569 0.05655 0.05792 0.06023 0.08906 0.09169 0.12770 0.14393 0.14550 0.15471 0.15598 0.15954 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16023 0.16061 0.16182 0.16389 0.17142 0.18607 0.20743 0.21974 0.22100 0.22935 0.24005 0.24216 0.24892 0.25037 0.25072 0.25217 0.27369 0.28340 0.28742 0.28815 0.29235 0.30287 0.31029 0.31865 0.32212 0.32314 0.32518 0.33574 0.33819 0.33965 0.34016 0.34053 0.34176 0.34232 0.34289 0.34324 0.34450 0.34609 0.34686 0.34862 0.35473 0.35702 0.36112 0.38600 0.40523 0.40838 0.41311 0.41617 0.44345 0.44866 0.45287 0.45514 0.47231 0.52543 0.58882 0.89094 1.17931 RFO step: Lambda=-2.79292231D-07. 1 2 3 0.00248044 0.00000240 0.00000000 0.00000127 0.00000002 0.00000002 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 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 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 2.35864 2.67536 2.73886 2.64977 2.55305 2.53567 2.65548 2.26072 3.00998 2.93526 2.93801 2.92962 2.95569 2.89463 2.08978 2.87541 2.08518 2.08648 2.09179 2.08845 2.08912 2.08856 2.09153 2.08894 2.08951 2.08551 2.08768 2.68420 2.68380 2.66047 2.07295 2.66152 2.07073 2.05009 2.68833 2.06853 2.68729 2.06815 2.72109 2.05373 2.09060 1.90254 2.28983 1.78026 1.80137 1.89147 1.90931 1.94950 1.88930 1.91606 1.90719 1.98580 1.93222 1.85143 1.88850 1.88533 1.91954 1.95895 1.88873 1.89143 1.92566 1.91422 1.88290 1.94506 1.96242 1.91447 1.88915 1.87903 1.87034 1.91478 1.95093 1.95580 1.87635 1.87383 1.88882 1.91188 1.94722 1.94917 1.88986 1.87639 1.88700 2.09403 2.15145 2.03768 2.10387 2.11173 2.06731 2.11526 2.08595 2.08189 2.11198 2.08469 2.08651 1.92547 2.17535 2.18207 2.09203 2.10527 2.08587 2.09514 2.10132 2.08672 2.08465 2.09736 2.10115 2.01512 2.12161 2.14645 3.14208 3.13988 3.12450 0.00307 -0.13076 3.00181 2.98551 -0.16511 0.00037 3.11673 -3.11797 -0.00162 -0.00562 3.13541 -0.00351 -3.11975 0.00596 -3.13507 -1.23253 2.91950 0.83758 2.99423 0.86308 -1.21884 0.88042 -1.25074 2.95053 -1.04366 1.08105 -3.12283 1.02548 -3.13299 -1.05369 3.10603 -1.05244 1.02687 3.03887 0.95914 -1.16465 0.98109 -1.09863 3.06076 -1.10505 3.09841 0.97461 3.06818 0.97584 -1.13824 -1.11641 3.07444 0.96035 0.95314 -1.13920 3.02990 2.90051 -1.25355 0.78391 -1.22754 0.90158 2.93904 0.84991 2.97904 -1.26669 1.32238 -1.80986 -0.86476 2.28618 -2.92043 0.23052 -1.50839 1.60740 2.66684 -0.50055 0.59508 -2.57232 3.11647 -0.03983 0.00003 3.12692 -3.11523 0.02842 0.00109 -3.13844 -0.00201 3.13334 -3.12894 0.00641 -0.00021 -3.13891 3.13932 0.00062 0.00287 3.13730 -3.13255 0.00188 -0.00178 -3.13619 3.13694 0.00253 0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00004 0.00004 -0.00026 -0.00006 -0.00001 0.00006 0.00001 0.00004 -0.00007 0.00005 0.00004 0.00000 0.00001 -0.00004 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00005 -0.00007 -0.00001 0.00003 -0.00004 0.00005 -0.00002 0.00000 0.00004 -0.00003 -0.00004 -0.00002 0.00002 0.00006 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00006 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00004 0.00001 0.00001 0.00003 0.00001 0.00000 0.00004 0.00002 0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 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-0.00021 0.00003 -0.00067 -0.00003 -0.00052 0.00012 0.00026 -0.00022 0.00077 0.00012 -0.00066 -0.00016 0.00222 0.00207 0.00202 0.00209 0.00195 0.00190 0.00209 0.00194 0.00190 -0.00067 -0.00074 -0.00069 -0.00051 -0.00059 -0.00054 -0.00044 -0.00051 -0.00046 -0.00007 -0.00002 -0.00011 -0.00003 0.00002 -0.00007 -0.00014 -0.00009 -0.00018 0.00011 0.00022 0.00013 -0.00014 -0.00002 -0.00011 0.00001 0.00012 0.00004 -0.00182 -0.00155 -0.00170 -0.00180 -0.00153 -0.00169 -0.00163 -0.00137 -0.00152 -0.00040 -0.00064 -0.00040 -0.00064 -0.00045 -0.00070 0.00156 0.00173 0.00131 0.00148 0.00138 0.00154 0.00008 -0.00003 -0.00009 -0.00019 -0.00009 -0.00019 0.00008 -0.00003 0.00002 -0.00001 0.00013 0.00010 -0.00001 -0.00004 0.00009 0.00006 0.00005 0.00001 0.00008 0.00004 -0.00005 -0.00002 -0.00002 0.00002 2.35863 2.67539 2.73887 2.64983 2.55308 2.53572 2.65556 2.26060 3.00981 2.93527 2.93814 2.92967 2.95580 2.89453 2.08989 2.87551 2.08518 2.08649 2.09173 2.08840 2.08905 2.08848 2.09148 2.08888 2.08944 2.08548 2.08761 2.68418 2.68377 2.66047 2.07293 2.66155 2.07069 2.05010 2.68832 2.06851 2.68726 2.06814 2.72108 2.05373 2.09066 1.90264 2.28966 1.78026 1.80150 1.89132 1.90946 1.94937 1.88941 1.91611 1.90718 1.98573 1.93216 1.85136 1.88868 1.88524 1.91964 1.95899 1.88883 1.89128 1.92580 1.91419 1.88279 1.94502 1.96242 1.91454 1.88911 1.87904 1.87034 1.91476 1.95101 1.95587 1.87628 1.87377 1.88881 1.91188 1.94716 1.94931 1.88980 1.87634 1.88702 2.09410 2.15144 2.03760 2.10383 2.11181 2.06728 2.11527 2.08592 2.08190 2.11200 2.08466 2.08653 1.92531 2.17545 2.18214 2.09205 2.10530 2.08582 2.09516 2.10134 2.08668 2.08461 2.09738 2.10117 2.01503 2.12164 2.14651 3.14254 3.13986 3.12460 0.00330 -0.13081 3.00200 2.98530 -0.16508 -0.00030 3.11670 -3.11849 -0.00150 -0.00536 3.13519 -0.00274 -3.11963 0.00530 -3.13523 -1.23032 2.92157 0.83960 2.99633 0.86503 -1.21694 0.88251 -1.24880 2.95243 -1.04433 1.08031 -3.12352 1.02497 -3.13358 -1.05423 3.10560 -1.05295 1.02640 3.03880 0.95913 -1.16476 0.98106 -1.09861 3.06069 -1.10519 3.09832 0.97443 3.06829 0.97606 -1.13811 -1.11655 3.07441 0.96024 0.95315 -1.13908 3.02994 2.89870 -1.25510 0.78221 -1.22934 0.90005 2.93736 0.84828 2.97767 -1.26821 1.32198 -1.81050 -0.86516 2.28554 -2.92088 0.22982 -1.50684 1.60912 2.66815 -0.49907 0.59645 -2.57077 3.11655 -0.03985 -0.00006 3.12673 -3.11532 0.02823 0.00117 -3.13847 -0.00199 3.13333 -3.12881 0.00651 -0.00022 -3.13895 3.13941 0.00068 0.00292 3.13731 -3.13247 0.00192 -0.00183 -3.13621 3.13692 0.00255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000028 0.009465 0.002481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.360948e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 17 17 18 18 19 20 12 3 12 16 20 16 20 21 7 9 10 11 8 12 22 13 23 24 25 26 27 28 29 30 31 32 33 14 15 17 34 18 35 36 19 37 19 38 21 39 1.2481 1.4157 1.4493 1.4022 1.351 1.3418 1.4052 1.1963 1.5928 1.5533 1.5547 1.5503 1.5641 1.5318 1.1059 1.5216 1.1034 1.1041 1.1069 1.1052 1.1055 1.1052 1.1068 1.1054 1.1057 1.1036 1.1048 1.4204 1.4202 1.4079 1.097 1.4084 1.0958 1.0849 1.4226 1.0946 1.4221 1.0944 1.4399 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 12 2 16 7 7 7 9 9 10 6 6 6 8 8 12 7 7 7 13 13 23 6 6 6 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 1 1 2 8 8 14 13 13 17 13 13 18 2 2 4 14 14 19 15 15 19 17 17 18 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 16 16 20 20 9 10 11 10 11 11 8 12 22 12 22 22 13 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 7 7 14 15 15 17 34 34 18 35 35 4 36 36 19 37 37 19 38 38 18 21 21 4 39 39 119.7826 109.0074 131.1974 102.0015 103.2108 108.373 109.3956 111.6979 108.2492 109.7824 109.2742 113.7779 110.708 106.0791 108.2028 108.0212 109.9816 112.2397 108.2164 108.3711 110.3324 109.677 107.8819 111.4437 112.4384 109.6912 108.2402 107.6608 107.1628 109.7089 111.7802 112.0591 107.5068 107.3627 108.2216 109.5426 111.5677 111.679 108.2811 107.5091 108.117 119.9788 123.2687 116.7503 120.543 120.9929 118.448 121.1953 119.5159 119.2835 121.0077 119.4442 119.548 110.3213 124.6382 125.0233 119.8642 120.6231 119.5117 120.0427 120.3966 119.5604 119.4419 120.1697 120.3871 115.4579 121.5594 122.9827 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A69 5 21 19 39 -1 180.0276 -DE/DX|=|0.0001 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 12 16 3 3 16 16 3 3 12 12 2 2 20 20 16 16 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 6 6 6 12 12 12 22 22 22 6 6 8 8 22 22 7 7 23 23 24 24 8 8 15 15 8 8 14 14 13 13 34 34 13 13 35 35 14 14 37 37 15 15 38 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 3 3 12 12 12 12 16 16 16 16 20 20 16 16 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 20 20 1 7 1 7 4 36 4 36 4 39 2 36 3 39 8 12 22 8 12 22 8 12 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 23 24 13 23 24 13 23 24 1 2 1 2 1 2 14 15 14 15 14 15 17 34 17 34 18 35 18 35 19 37 19 37 19 38 19 38 18 21 18 21 17 21 17 179.0208 0.1756 -7.492 171.9909 171.0569 -9.4602 0.0212 178.5753 -178.6468 -0.0927 -0.3223 179.6459 -0.2012 -178.7485 0.3416 -179.6261 -70.619 167.2748 47.9898 171.557 49.4508 -69.8343 50.4441 -71.6621 169.0528 -59.7975 61.9396 -178.925 58.7556 -179.5072 -60.3718 177.9627 -60.3002 58.8352 174.1142 54.9548 -66.7298 56.2126 -62.9467 175.3686 -63.3148 177.5259 55.8412 175.794 55.9117 -65.2163 -63.9654 176.1523 55.0242 54.6107 -65.2716 173.6003 166.1873 -71.823 44.9148 -70.3329 51.6568 168.3947 48.6965 170.6862 -72.576 75.7669 -103.6974 -49.5471 130.9886 -167.3281 13.2075 -86.4247 92.0972 152.7988 -28.6794 34.0953 -147.3828 178.5605 -2.2819 0.0016 179.1592 -178.4896 1.6285 0.0625 -179.8193 -0.1153 179.527 -179.2748 0.3675 -0.0121 -179.8462 179.8696 0.0356 0.1646 179.7539 -179.4817 0.1076 -0.1019 -179.6902 179.7336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.10549 1.17420 0.81405 0.71455 0.75354 0.86511 0.89243 0.93561 0.07817 0.19150 0.26508 1.17423 0.81421 0.72544 0.70598 0.92866 0.89638 0.89685 0.24231 0.18217 0.18027 1.17421 0.81421 0.72334 0.71877 0.90669 0.89938 0.92058 0.20414 0.17091 0.23080 1.17419 0.81425 0.72191 0.71989 0.91787 0.92605 0.88931 0.20759 0.23974 0.15694 1.17457 0.81375 0.79686 0.28816 0.71869 0.87626 0.88126 0.14321 0.06834 0.03136 1.17438 0.81384 0.75727 0.38633 0.90186 0.81274 0.87844 -0.13961 0.02800 -0.14688 1.17435 0.81398 0.75055 0.54984 0.91333 0.83175 0.88896 0.08906 0.23303 0.18367 1.17434 0.81397 0.75172 0.55952 0.91982 0.82034 0.89510 0.08007 0.17200 0.20396 1.17445 0.81427 0.78859 0.41592 0.81157 0.92113 0.82850 0.20139 0.08114 0.11232 1.17438 0.81397 0.75416 0.55888 0.92233 0.80924 0.88819 0.12869 0.16318 0.16657 1.17438 0.81396 0.75383 0.56948 0.91720 0.82142 0.88064 0.10427 0.21824 0.13682 1.17427 0.81406 0.75577 0.38075 0.87017 0.86389 0.91269 -0.06182 0.04625 -0.15444 1.17447 0.81422 0.79245 0.46738 0.79959 0.96272 0.80138 0.21710 0.11223 0.13863 1.17454 0.81356 0.78415 0.30246 0.95270 0.81637 0.80214 0.16115 0.21667 0.24674 0.51306 0.25996 0.50701 0.22326 0.51121 0.26559 0.51570 0.26809 0.51712 0.26699 0.51251 0.25494 0.51317 0.25566 0.51688 0.26099 0.51538 0.23768 0.51341 0.26693 0.51040 0.22046 0.51743 0.25456 0.51829 0.23227 0.51397 0.21663 0.51275 0.21467 0.51514 0.22490 0.51428 0.22224 0.50940 0.21502 4.9921 4.3294 -1.7941 6.8471 -154.5342 -122.5122 -127.9554 1.9085 -6.4906 -6.2262 -19.5336 12.4884 7.0452 1.9085 -6.4906 -6.2262 236.1087 -40.8442 5.7795 -9.7792 24.6102 -1.9347 -41.3358 19.8046 15.0853 13.9459 -7468.3487 -2335.7688 -879.0960 -9.6878 25.5436 29.2840 -121.1758 71.7462 -72.2570 -1372.8557 -1085.7702 -656.7750 -48.3789 46.6835 44.4466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19739999999985 AuxInfo=1/0/N:9,10,11,14,15,17,18,8,21,20,16,13,19,7,12,6,5,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,15.3,17.1,18.2,19.2,21.1/rA:39O1NN2N2N1CCCCCCC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s7;s6;s6;s6;s1s2s7;s8;s13;s13;s2s4;s14;s15;s17s18;s3s4;s5s19;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338006 0.000000 2.784223 1.415740 0.000000 4.559451 2.252435 2.330665 0.000000 8.103249 7.638138 8.172900 7.833665 0.000000 3.204833 3.515113 4.673172 5.257796 9.264920 0.000000 2.449844 2.538786 3.845317 4.391731 7.716968 1.592813 0.000000 2.932900 3.680855 4.878655 5.555301 7.009597 2.644306 1.564085 0.000000 4.653574 4.702373 5.982701 6.116623 9.566858 1.553271 2.551347 3.190900 0.000000 3.608677 3.319682 4.243452 4.689498 10.089010 1.554726 2.568849 3.982213 2.518389 0.000000 3.224277 4.414094 5.335250 6.419854 9.995689 1.550290 2.601216 3.052634 2.538904 2.532150 0.000000 1.248138 1.449345 2.478570 3.672139 7.714040 2.570767 1.531770 2.507888 3.902814 2.915148 3.187527 0.000000 3.561609 3.882431 4.995708 5.420856 5.488260 3.979435 2.561863 1.521601 4.423462 5.129102 4.544745 3.094826 0.000000 4.846532 4.663830 5.859057 5.743171 4.913081 4.697605 3.378038 2.555296 4.736487 5.801474 5.507471 4.157294 1.420416 0.000000 3.457166 3.986563 4.764077 5.503738 4.917711 4.919050 3.435185 2.560818 5.640790 5.915682 5.293467 3.337520 1.420208 2.440591 0.000000 3.676305 1.402199 2.294246 1.341818 7.441047 4.032573 3.084663 4.271769 4.860167 3.704667 5.253729 2.596900 4.261071 4.627774 4.559932 0.000000 5.782472 5.402181 6.435083 6.124022 3.569154 6.028164 4.617780 3.855684 6.097947 7.023579 6.855345 5.140977 2.463983 1.407860 2.826507 5.222601 0.000000 4.670465 4.823829 5.448165 5.896575 3.573398 6.202671 4.658868 3.858403 6.828093 7.117942 6.683076 4.498041 2.462008 2.822697 1.408415 5.160271 2.456590 0.000000 5.715226 5.476279 6.254235 6.198093 2.636261 6.684134 5.153864 4.373355 7.031175 7.614258 7.369763 5.288813 2.852016 2.449586 2.451794 5.470189 1.422604 1.422053 0.000000 4.072294 2.150581 1.351015 1.405220 8.240594 5.501597 4.669120 5.782986 6.634270 4.892062 6.389807 3.534488 5.727778 6.338409 5.546457 2.153357 6.746638 6.001670 6.591829 0.000000 6.997208 6.614445 7.246252 7.016321 1.196323 8.089407 6.546676 5.813284 8.408748 8.954617 8.803245 6.593274 4.291944 3.766595 3.769913 6.488413 2.481168 2.483393 1.439939 7.421865 0.000000 3.319063 2.588454 4.002546 3.923592 7.381279 2.176167 1.105866 2.177043 2.628934 2.835401 3.510216 2.174156 2.700954 3.063506 3.708920 2.585033 4.218418 4.709770 4.927249 4.524062 6.249446 0.000000 2.571691 4.015612 5.005485 6.102897 7.476009 2.962905 2.177831 1.103430 3.760744 4.283518 2.808660 2.650261 2.167857 3.423291 2.700489 4.888931 4.603628 4.090524 4.876853 6.089011 6.292556 3.073681 0.000000 3.919891 4.584673 5.856175 6.334351 7.459155 2.753859 2.180367 1.104120 2.753879 4.243060 3.130904 3.452145 2.160032 2.703758 3.403560 5.007886 4.086675 4.582286 4.862804 6.698410 6.276954 2.573972 1.784608 0.000000 5.103397 4.634881 5.965640 5.674876 9.297019 2.212486 2.798430 3.595652 1.106929 2.764170 3.515288 4.138506 4.544730 4.587971 5.808856 4.467384 5.848265 6.853354 6.878213 6.403782 8.183072 2.413558 4.383257 3.214833 0.000000 4.946005 5.261863 6.582282 6.782731 9.220133 2.223614 2.830556 2.884214 1.105160 3.507312 2.818492 4.300702 4.080046 4.309612 5.375194 5.469277 5.692305 6.540990 6.683080 7.299726 8.061203 2.975680 3.449568 2.112970 1.792339 0.000000 5.375498 5.510892 6.700188 6.875544 10.669063 2.189065 3.522639 4.183745 1.105512 2.750418 2.764911 4.731552 5.490644 5.821719 6.680320 5.689653 7.186503 7.902133 8.130847 7.350829 9.510861 3.663433 4.602268 3.698943 1.786045 1.778930 0.000000 4.537041 4.397647 5.225290 5.631682 11.126600 2.190353 3.533232 4.816357 2.716294 1.105216 2.793949 3.973933 6.069597 6.698067 6.920604 4.726441 7.967237 8.155726 8.629955 5.832998 9.984827 3.792028 5.056123 4.902251 3.045943 3.748359 2.482493 0.000000 4.105821 3.131969 4.119434 4.009612 9.798630 2.217908 2.786037 4.300748 2.804391 1.106789 3.512738 3.154558 5.211762 5.671840 6.036253 3.090084 6.791949 7.099998 7.441828 4.475633 8.709420 2.615157 4.820339 4.566772 2.592655 3.830068 3.155389 1.783938 0.000000 3.080396 2.946675 3.558113 4.439740 10.198229 2.220367 2.887012 4.287203 3.503101 1.105421 2.768739 2.634481 5.363331 6.217078 5.903007 3.625675 7.367435 7.101699 7.765263 4.332900 9.080048 3.334385 4.391214 4.769935 3.811341 4.394232 3.753296 1.781189 1.792227 0.000000 4.164559 5.226032 6.074872 7.102489 11.067589 2.184683 3.556317 4.102749 2.804890 2.718379 1.105722 4.130884 5.607806 6.491127 6.397302 5.994404 7.862390 7.784293 8.439775 7.076788 9.874525 4.338684 3.884671 4.032272 3.807694 3.203181 2.574728 2.521591 3.761783 3.013567 0.000000 2.518496 4.100760 4.783574 6.225233 9.963051 2.208891 2.831485 3.299357 3.513090 2.836162 1.103604 2.855027 4.662294 5.812944 5.124688 5.170002 7.072854 6.514720 7.381496 5.960146 8.787366 3.861393 2.801053 3.688267 4.384233 3.822385 3.800720 3.237106 3.839693 2.624580 1.790563 0.000000 3.645136 5.043807 6.032008 7.105486 9.734604 2.211159 2.908438 2.767449 2.764179 3.508701 1.104752 3.692326 4.264719 5.206014 5.060695 5.869745 6.563440 6.447787 7.103916 7.118293 8.540348 3.822144 2.390429 2.614522 3.805009 2.589363 3.065924 3.776984 4.387463 3.822935 1.782729 1.787922 0.000000 5.340459 5.057637 6.370004 6.062112 5.729348 4.479932 3.431674 2.757528 4.170866 5.609743 5.396816 4.530407 2.180866 1.096958 3.436582 4.880561 2.167067 3.919589 3.440249 6.801230 4.645626 2.963879 3.753245 2.509529 3.917897 3.673457 5.212232 6.393756 5.432784 6.205497 6.271697 5.899177 5.080381 0.000000 2.817374 3.881405 4.446204 5.641770 5.736367 4.879985 3.525158 2.764830 5.836363 5.811386 4.998430 3.087118 2.178932 3.435067 1.095781 4.754952 3.922285 2.169458 3.442471 5.419988 4.650188 4.063439 2.491560 3.729278 6.155753 5.643600 6.799623 6.796526 6.084076 5.625472 6.095125 4.622626 4.811592 4.344398 0.000000 4.191311 2.207339 3.335740 2.155982 7.250240 3.831870 2.906536 4.026894 4.327437 3.686580 5.224507 2.980026 3.994161 4.079734 4.583166 1.084859 4.725966 5.167753 5.236185 3.211664 6.279604 2.068064 4.840423 4.571838 3.755714 4.882613 5.202933 4.654507 2.939250 3.924645 5.947820 5.361999 5.745224 4.141124 4.981897 0.000000 6.789582 6.220754 7.282006 6.684778 3.543219 6.739059 5.419020 4.733762 6.606227 7.699574 7.662058 6.058393 3.456702 2.179509 3.921091 5.845091 1.094617 3.446780 2.180861 7.457507 2.701336 4.870383 5.558095 4.796657 6.226374 6.174309 7.665343 8.598096 7.368461 8.136613 8.618936 7.974071 7.361282 2.502053 5.016858 5.218129 0.000000 5.049639 5.309627 5.676652 6.308466 3.551926 7.011996 5.478995 4.736870 7.767082 7.849024 7.386420 5.070218 3.453622 3.917107 2.177437 5.742708 3.447029 1.094420 2.180732 6.225119 2.705957 5.609110 4.794866 5.532620 7.832031 7.515883 8.823119 8.903119 7.862995 7.704324 8.491180 7.080959 7.177382 5.013981 2.502578 5.910068 4.348787 0.000000 4.909311 3.200413 2.131494 2.195105 8.803735 6.516613 5.732659 6.820567 7.678494 5.810405 7.333071 4.527705 6.720163 7.333698 6.412959 3.197708 7.643672 6.757219 7.372937 1.086785 8.079329 5.610620 7.065680 7.760232 7.447766 8.368289 8.353773 6.686804 5.402708 5.161668 7.977844 6.826232 8.090981 7.837689 6.225362 4.222554 8.337546 6.845418 0.000000 0.4237943 0.2055650 0.1634450 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= 237 237 237 237 237 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11771 LenP2D= 37815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.21D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -913.065880654355 -912.944632900940 0.121247753415 -913.350268842108 -0.405635941167 -913.430402659460 -0.080133817352 -913.462182465359 -0.031779805899 -913.465987163576 -0.003804698217 -913.466317795062 -0.000330631486 -913.466340923980 -0.000023128918 -913.466349890290 -0.000008966311 -913.466724731243 -0.000374840953 -913.466727450873 -0.000002719630 -913.466724920477 0.000002530396 -913.466728134777 -0.000003214300 -913.466728223618 -0.000000088841 -913.466728225744 -0.000000002125 -913.466728226287 -0.000000000544 -913.466728226378 -0.000000000091 -913.466728226373 0.000000000005 -913.466728226 18 9.097635721352e+02 -5.371649171793e+03 1.924651944299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96402913e+00 1.70330417e+00 -7.05869408e-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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010899203 0.003512540 0.069199551 -0.006138722 0.002268980 -0.027874922 0.005797901 -0.016162714 0.023417368 -0.001689044 -0.007022577 -0.003652300 -0.084648012 -0.025783970 -0.007885495 0.000427720 -0.000737838 -0.002688011 0.000192167 0.001226487 -0.004718886 0.003101746 0.015976364 0.008536531 0.001651718 0.002979579 -0.001148885 0.006877012 -0.001472468 -0.000027692 0.003050762 -0.000582088 0.008297746 -0.014122721 -0.015637530 -0.068866247 0.009180422 0.007278456 0.003414060 -0.000435333 0.001801133 -0.004576161 0.001781726 -0.004459439 0.007022302 0.006122295 -0.002675109 0.019306570 -0.002965858 0.004476290 -0.009725466 -0.001736060 -0.006670827 0.008116834 -0.011354289 -0.003968891 -0.000704738 -0.003861751 0.025026301 -0.015210770 0.077221217 0.023748481 0.007214488 0.003801148 0.000941323 0.008772206 -0.000514074 -0.004263122 -0.005036002 -0.002599960 -0.005585182 -0.000453386 -0.002857976 -0.004052144 -0.006619557 -0.002495671 0.004673389 0.001166264 0.005466005 0.001259475 0.000604956 0.004177977 0.003931438 -0.000996121 -0.004289409 -0.002933385 -0.006258300 -0.000421364 -0.003945031 0.004412408 0.005670586 0.001417376 -0.003508467 -0.000173538 -0.002083388 0.001288889 -0.004056143 0.005742285 0.000771594 0.002263636 0.003259944 -0.002572994 0.000787205 0.000538097 0.001351439 -0.001546715 -0.000675212 -0.003747615 -0.002163793 0.000328272 -0.001362791 -0.001552156 -0.000863986 0.000794155 0.001152144 -0.000811307 0.003947443 0.084648012 0.015837312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -913.480433541939 -913.480485448230 -0.000051906291 -913.480485546087 -0.000000097857 -913.480780581701 -0.000295035614 -913.480782186102 -0.000001604401 -913.480780915490 0.000001270611 -913.480783412108 -0.000002496618 -913.480783464499 -0.000000052391 -913.480783466014 -0.000000001515 -913.480783467023 -0.000000001009 -913.480783467075 -0.000000000052 -913.480783467118 -0.000000000043 -913.480783467 12 9.089794327532e+02 -5.336832098513e+03 1.907747354930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.789991 -14.113689 -14.057802 -14.029358 -14.021357 -10.051065 -9.998247 -9.973046 -9.963192 -9.953958 -9.951420 -9.948530 -9.946776 -9.941092 -9.939178 -9.934989 -9.930764 -9.929692 -9.907305 -9.903596 -9.895863 -1.026948 -0.989343 -0.853503 -0.843412 -0.813614 -0.803658 -0.779291 -0.742313 -0.706265 -0.697894 -0.654941 -0.637805 -0.632972 -0.620144 -0.588228 -0.580257 -0.567251 -0.548110 -0.517592 -0.513609 -0.484213 -0.461379 -0.455213 -0.449372 -0.440236 -0.425664 -0.418494 -0.410716 -0.407116 -0.406652 -0.401849 -0.394895 -0.382823 -0.368644 -0.362952 -0.357538 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0.581527 0.585110 0.595190 0.607126 0.619983 0.624269 0.634519 0.653189 0.675708 0.677485 0.682921 0.696933 0.714470 0.728557 0.739145 0.759661 0.778380 0.787184 0.808283 0.818387 0.840802 0.853231 0.863556 0.893522 0.917481 0.936461 0.948642 0.962404 0.964753 0.975531 1.003387 1.012763 1.026184 1.031475 1.042595 1.045103 1.065156 1.076997 1.105540 1.115136 1.127840 1.137858 1.166369 1.175374 1.182516 1.192934 1.206546 1.234946 1.260120 1.293754 1.305616 1.329875 1.343437 1.346620 1.392824 1.396750 1.421946 1.442267 1.500130 1.743540 22.292730 22.391541 22.425033 22.444832 22.498647 22.539865 22.547596 22.574268 22.629924 22.632854 22.640396 22.651936 22.667712 22.685312 22.701001 22.760142 31.423421 31.441177 31.475988 31.477991 41.541765 29.116035 22.043657 22.047954 22.046985 22.048145 15.955972 15.954798 15.954007 15.955468 15.947643 15.956549 15.961368 15.955093 15.954661 15.954573 15.954377 15.954138 15.955622 15.956189 15.955981 15.956011 2.020704 2.452084 2.187984 2.155404 1.575590 1.913584 1.523462 1.523276 1.612056 1.593385 1.638435 1.369659 1.417902 1.647239 1.662295 1.427644 1.633092 1.608340 1.239862 1.370516 1.308263 1.171685 1.372907 1.359957 1.452560 1.185272 1.227357 1.464049 1.812490 1.124232 1.220941 1.405849 1.162717 1.177718 1.355488 1.203101 1.164096 1.342508 1.295293 1.121444 1.325594 1.268702 1.343938 1.868753 1.349193 1.440688 1.480460 2.060054 1.863141 1.539543 1.968981 1.320608 1.387467 2.186929 1.982116 1.550942 1.397248 2.155600 1.916307 1.873377 1.750361 1.362771 1.308545 1.626420 1.757763 1.214778 1.466233 1.393828 1.733611 1.271814 1.148002 1.256572 1.510612 1.265504 1.354802 1.463851 1.617051 1.192991 1.304149 1.229103 1.136062 1.154627 1.387959 1.258351 1.295758 1.182377 1.299570 1.108807 1.666121 1.443818 1.463262 1.687934 1.697466 1.754579 1.692890 1.612929 1.293676 1.270582 1.510521 1.277525 1.286812 1.324352 1.489266 1.281349 1.829393 1.514732 1.460453 1.502078 1.664038 1.886227 1.825305 1.803341 1.864838 1.812386 2.390585 1.646114 1.829228 1.609227 1.609695 1.730616 1.942654 1.902826 1.688030 2.030391 2.446665 1.986470 1.905689 1.941353 2.427191 2.313225 3.050697 1.936070 2.448200 2.394951 2.556302 2.157525 2.178284 2.009573 2.106661 2.081834 2.142939 1.911644 1.962922 2.177662 2.354287 1.980618 2.662536 2.470198 2.136581 2.259492 2.194653 2.218278 2.040985 2.078776 2.027172 2.083071 2.217761 2.385664 2.300964 2.551839 2.309204 2.436694 2.534477 2.537335 2.878676 3.427788 2.841598 2.934005 2.719745 3.133436 2.932622 3.059508 2.969881 2.996896 2.930454 3.040751 2.854599 2.992025 2.824142 2.935168 3.103844 2.781113 2.665717 2.796595 2.844021 2.708747 2.695229 2.752320 2.693200 2.787285 2.844137 2.954177 3.010028 2.896284 3.069688 3.694474 2.883017 3.412841 3.613925 3.124459 3.142312 3.526814 3.238620 5.252097 57.411197 57.403073 57.405240 57.402958 57.411552 57.402191 57.407642 57.409789 57.399984 57.397763 57.395343 57.391118 57.387134 57.390384 57.398446 57.382024 80.093380 80.055490 80.064872 80.060130 105.840828 9.089794327532D+02 PT6552.900S 2017-10-14T06:56:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.127641 -0.221812 0.003617 -0.101474 0.008208 0.336823 -0.178700 -0.684243 -0.746512 -0.763039 -0.767746 0.207550 0.533628 -0.428523 -0.390851 -0.149284 -0.379593 -0.390238 0.398400 -0.280164 -0.270491 0.226986 0.269737 0.223203 0.216208 0.215884 0.232551 0.231175 0.222133 0.246943 0.219664 0.269140 0.228011 0.249440 0.269400 0.272583 0.259965 0.263479 0.275587 0.00000 -10.05106 -9.99825 -9.97305 -9.96319 -9.95396 -9.95142 -9.94853 -9.94678 -9.94109 -9.93918 -9.93499 -9.93076 -9.92969 -9.90730 -9.90360 -9.89586 -1.02695 -0.98934 -0.85350 -0.84341 -0.81361 -0.80366 -0.77929 -0.74231 -0.70626 -0.69789 -0.65494 -0.63781 -0.63297 -0.62014 -0.58823 -0.58026 -0.56725 -0.54811 -0.51759 -0.51361 -0.48421 -0.46138 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78999 -14.11369 -14.05780 -14.02936 -14.02136 -10.05106 -9.99825 -9.97305 -9.96319 -9.95396 -9.95142 -9.94853 -9.94678 -9.94109 -9.93918 -9.93499 -9.93076 -9.92969 -9.90730 -9.90360 -9.89586 -1.02695 -0.98934 -0.85350 -0.84341 -0.81361 -0.80366 -0.77929 -0.74231 -0.70626 -0.69789 -0.65494 -0.63781 -0.63297 -0.62014 -0.58823 -0.58026 -0.56725 -0.54811 -0.51759 -0.51361 -0.48421 -0.46138 -0.45521 -0.44937 -0.44024 -0.42566 -0.41849 -0.41072 -0.40712 -0.40665 -0.40185 -0.39490 -0.38282 -0.36864 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0.51276 0.22697 0.50941 0.21691 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 O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.169701 -0.215219 0.015137 -0.090019 -0.018224 0.298669 -0.170055 -0.665148 -0.724427 -0.735241 -0.734661 0.218403 0.516656 -0.410827 -0.394403 -0.152032 -0.370660 -0.374054 0.391463 -0.281384 -0.255694 0.222194 0.268633 0.223693 0.209533 0.215240 0.226705 0.224708 0.214131 0.244766 0.210673 0.261396 0.224115 0.242259 0.266230 0.276181 0.257019 0.260265 0.273683 0.00000 2.00621008e+00 1.68633889e+00 -7.69981848e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0993 4.2862 -1.9571 6.9430 -155.5785 -123.2922 -127.9084 1.9616 -7.0609 -5.7847 -19.9855 12.3008 7.6847 1.9616 -7.0609 -5.7847 252.1572 -39.6916 9.3125 -5.3017 26.4240 -0.4915 -41.2782 20.7799 15.2102 13.7940 -7741.9177 -2365.9256 -909.4545 -15.7048 33.9357 26.4015 -141.6423 91.4678 -98.3714 -1413.8850 -1121.3666 -670.4851 -57.8029 51.6666 41.7883 0 -913.4807835 9.045E-9 4.486E-5 -14.8587282,9.1453698,5.7133584,1.4583692,-5.2496183,-4.3007651 C01 [X(C16H18N4O1)] 2.0062101 1.6863389 -0.7699818 @ -0.000000162 0.000016108 0.000012648 0.000046611 -0.000096710 0.000048614 -0.000010788 0.000050643 0.000028291 0.000064529 -0.000004261 -0.000007932 0.000234537 0.000099609 0.000029111 -0.000044613 -0.000034670 -0.000021884 0.000039654 -0.000052907 0.000075130 -0.000010201 0.000034908 -0.000005734 -0.000016616 0.000022986 -0.000009627 0.000059744 -0.000048133 -0.000017893 -0.000022422 0.000033689 0.000031971 0.000062388 0.000060164 -0.000051222 -0.000030473 -0.000023046 -0.000012130 0.000013380 -0.000005082 0.000002423 -0.000001285 0.000015565 0.000003785 -0.000090805 0.000119782 -0.000054520 0.000010198 0.000002741 0.000008807 -0.000001577 0.000010663 -0.000008934 -0.000036771 0.000011101 0.000000199 -0.000025813 -0.000073652 0.000008898 -0.000214894 -0.000121714 -0.000025602 -0.000021482 -0.000003356 -0.000045445 0.000008507 0.000013939 -0.000001653 0.000022323 0.000011884 -0.000002331 0.000010953 0.000008134 0.000033354 -0.000004125 -0.000020635 -0.000009978 -0.000032958 -0.000002471 0.000003825 -0.000038808 -0.000016749 0.000005072 0.000024021 0.000012797 0.000018577 0.000008252 0.000022592 -0.000029942 -0.000031517 -0.000009326 0.000011813 0.000003785 -0.000010795 -0.000017680 0.000039398 -0.000023632 -0.000001977 -0.000003165 -0.000003883 0.000012956 -0.000004471 0.000001712 -0.000014275 -0.000004164 0.000000433 -0.000006805 -0.000001592 -0.000005812 0.000012380 -0.000002714 0.000004811 -0.000007440 0.000003136 0.000002571 0.000005149 264.19739999999985 AuxInfo=1/0/N:9,10,11,14,15,17,18,8,21,20,16,13,19,7,12,6,5,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,15.3,17.1,18.2,19.2,21.1/rA:39O1NN2N2N1CCCCCCC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s7;s6;s6;s6;s1s2s7;s8;s13;s13;s2s4;s14;s15;s17s18;s3s4;s5s19;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000184244 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H18N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.19739999999985 0 1 AuxInfo=1/0/N:9,10,11,14,15,17,18,8,21,20,16,13,19,7,12,6,5,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,15.3,17.1,18.2,19.2,21.1/rA:39O1NN2N2N1CCCCCCC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s7;s6;s6;s6;s1s2s7;s8;s13;s13;s2s4;s14;s15;s17s18;s3s4;s5s19;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23536.inp" -scrdir="/scratch/" chk=000184244-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 000184244 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000315 0.000077 0.037208 0.011944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.690839e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1606.6245122517 246 576 246 75 75 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 39 39 39 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 0 264.19739999999985 AuxInfo=1/0/N:9,10,11,14,15,17,18,8,21,20,16,13,19,7,12,6,5,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,15.3,17.1,18.2,19.2,21.1/rA:39O1NN2N2N1CCCCCCC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s7;s6;s6;s6;s1s2s7;s8;s13;s13;s2s4;s14;s15;s17s18;s3s4;s5s19;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338006 0.000000 2.784223 1.415740 0.000000 4.559452 2.252435 2.330665 0.000000 8.103249 7.638138 8.172901 7.833665 0.000000 3.204834 3.515113 4.673172 5.257796 9.264921 0.000000 2.449844 2.538786 3.845317 4.391731 7.716969 1.592813 0.000000 2.932901 3.680855 4.878655 5.555301 7.009597 2.644306 1.564086 0.000000 4.653574 4.702372 5.982701 6.116622 9.566858 1.553271 2.551346 3.190900 0.000000 3.608678 3.319682 4.243452 4.689499 10.089011 1.554726 2.568849 3.982213 2.518389 0.000000 3.224278 4.414094 5.335250 6.419854 9.995690 1.550289 2.601217 3.052634 2.538904 2.532150 0.000000 1.248138 1.449345 2.478571 3.672140 7.714041 2.570767 1.531770 2.507888 3.902814 2.915148 3.187527 0.000000 3.561609 3.882430 4.995708 5.420856 5.488261 3.979435 2.561863 1.521601 4.423462 5.129102 4.544745 3.094825 0.000000 4.846532 4.663830 5.859058 5.743171 4.913082 4.697605 3.378038 2.555296 4.736487 5.801475 5.507472 4.157294 1.420416 0.000000 3.457166 3.986563 4.764078 5.503738 4.917712 4.919050 3.435186 2.560818 5.640790 5.915683 5.293467 3.337521 1.420208 2.440591 0.000000 3.676305 1.402198 2.294245 1.341818 7.441047 4.032573 3.084663 4.271769 4.860166 3.704667 5.253728 2.596900 4.261071 4.627774 4.559933 0.000000 5.782471 5.402180 6.435083 6.124021 3.569154 6.028164 4.617780 3.855684 6.097947 7.023580 6.855345 5.140976 2.463983 1.407860 2.826507 5.222602 0.000000 4.670465 4.823829 5.448165 5.896575 3.573399 6.202671 4.658868 3.858403 6.828093 7.117943 6.683076 4.498041 2.462008 2.822697 1.408415 5.160271 2.456589 0.000000 5.715225 5.476279 6.254234 6.198092 2.636261 6.684134 5.153864 4.373355 7.031175 7.614258 7.369763 5.288813 2.852016 2.449586 2.451794 5.470189 1.422604 1.422053 0.000000 4.072294 2.150582 1.351015 1.405221 8.240594 5.501598 4.669119 5.782986 6.634269 4.892062 6.389807 3.534489 5.727778 6.338409 5.546457 2.153356 6.746638 6.001670 6.591828 0.000000 6.997208 6.614444 7.246252 7.016320 1.196323 8.089407 6.546676 5.813284 8.408748 8.954617 8.803246 6.593275 4.291945 3.766595 3.769913 6.488414 2.481168 2.483393 1.439939 7.421865 0.000000 3.319063 2.588453 4.002546 3.923592 7.381279 2.176167 1.105865 2.177043 2.628933 2.835401 3.510216 2.174155 2.700954 3.063506 3.708921 2.585032 4.218418 4.709770 4.927248 4.524061 6.249446 0.000000 2.571691 4.015611 5.005485 6.102897 7.476008 2.962905 2.177832 1.103431 3.760745 4.283519 2.808661 2.650260 2.167857 3.423291 2.700488 4.888931 4.603628 4.090524 4.876852 6.089011 6.292555 3.073682 0.000000 3.919891 4.584672 5.856175 6.334350 7.459155 2.753859 2.180367 1.104120 2.753879 4.243060 3.130904 3.452144 2.160032 2.703758 3.403560 5.007886 4.086674 4.582286 4.862804 6.698410 6.276954 2.573973 1.784608 0.000000 5.103398 4.634881 5.965641 5.674875 9.297019 2.212486 2.798430 3.595653 1.106929 2.764170 3.515289 4.138506 4.544730 4.587972 5.808857 4.467384 5.848265 6.853354 6.878213 6.403782 8.183071 2.413558 4.383258 3.214834 0.000000 4.946005 5.261863 6.582282 6.782731 9.220133 2.223614 2.830555 2.884213 1.105161 3.507313 2.818492 4.300701 4.080046 4.309612 5.375194 5.469277 5.692305 6.540989 6.683080 7.299726 8.061203 2.975680 3.449568 2.112969 1.792340 0.000000 5.375499 5.510891 6.700189 6.875545 10.669064 2.189065 3.522640 4.183745 1.105513 2.750418 2.764911 4.731552 5.490644 5.821719 6.680321 5.689654 7.186503 7.902133 8.130847 7.350830 9.510861 3.663433 4.602269 3.698944 1.786046 1.778931 0.000000 4.537041 4.397646 5.225290 5.631682 11.126600 2.190353 3.533232 4.816356 2.716293 1.105216 2.793948 3.973933 6.069596 6.698067 6.920604 4.726440 7.967236 8.155725 8.629954 5.832999 9.984826 3.792027 5.056123 4.902250 3.045943 3.748358 2.482492 0.000000 4.105821 3.131969 4.119434 4.009612 9.798630 2.217908 2.786037 4.300748 2.804390 1.106789 3.512738 3.154558 5.211762 5.671840 6.036253 3.090084 6.791949 7.099998 7.441827 4.475633 8.709419 2.615156 4.820339 4.566772 2.592654 3.830068 3.155389 1.783938 0.000000 3.080397 2.946675 3.558113 4.439740 10.198229 2.220368 2.887012 4.287203 3.503101 1.105421 2.768739 2.634481 5.363331 6.217079 5.903008 3.625675 7.367435 7.101699 7.765263 4.332901 9.080048 3.334385 4.391214 4.769935 3.811341 4.394232 3.753296 1.781189 1.792228 0.000000 4.164559 5.226032 6.074872 7.102489 11.067590 2.184683 3.556317 4.102749 2.804891 2.718379 1.105722 4.130884 5.607806 6.491127 6.397303 5.994404 7.862390 7.784294 8.439775 7.076789 9.874525 4.338685 3.884672 4.032272 3.807695 3.203181 2.574728 2.521591 3.761783 3.013567 0.000000 2.518497 4.100760 4.783575 6.225233 9.963051 2.208890 2.831485 3.299357 3.513089 2.836162 1.103604 2.855027 4.662293 5.812944 5.124688 5.170001 7.072853 6.514720 7.381495 5.960146 8.787366 3.861393 2.801054 3.688267 4.384233 3.822384 3.800719 3.237106 3.839693 2.624580 1.790563 0.000000 3.645137 5.043808 6.032009 7.105487 9.734605 2.211159 2.908439 2.767450 2.764179 3.508701 1.104752 3.692326 4.264720 5.206015 5.060696 5.869745 6.563440 6.447788 7.103916 7.118294 8.540349 3.822145 2.390430 2.614522 3.805010 2.589363 3.065924 3.776984 4.387463 3.822935 1.782729 1.787921 0.000000 5.340459 5.057636 6.370004 6.062111 5.729348 4.479932 3.431674 2.757528 4.170867 5.609744 5.396816 4.530407 2.180867 1.096958 3.436583 4.880562 2.167067 3.919589 3.440248 6.801230 4.645625 2.963880 3.753246 2.509530 3.917898 3.673457 5.212232 6.393756 5.432784 6.205497 6.271698 5.899177 5.080382 0.000000 2.817374 3.881405 4.446204 5.641770 5.736367 4.879985 3.525159 2.764831 5.836363 5.811386 4.998430 3.087118 2.178932 3.435067 1.095781 4.754952 3.922284 2.169458 3.442471 5.419988 4.650188 4.063439 2.491560 3.729278 6.155753 5.643600 6.799623 6.796526 6.084076 5.625473 6.095125 4.622626 4.811593 4.344399 0.000000 4.191311 2.207338 3.335740 2.155981 7.250240 3.831871 2.906536 4.026894 4.327436 3.686580 5.224507 2.980026 3.994161 4.079734 4.583166 1.084859 4.725966 5.167753 5.236184 3.211664 6.279604 2.068063 4.840422 4.571838 3.755714 4.882613 5.202933 4.654507 2.939250 3.924645 5.947820 5.361998 5.745225 4.141124 4.981897 0.000000 6.789582 6.220753 7.282006 6.684778 3.543220 6.739058 5.419020 4.733762 6.606227 7.699575 7.662058 6.058393 3.456703 2.179509 3.921091 5.845091 1.094617 3.446780 2.180861 7.457506 2.701336 4.870383 5.558095 4.796657 6.226374 6.174308 7.665342 8.598095 7.368460 8.136613 8.618936 7.974070 7.361282 2.502053 5.016858 5.218129 0.000000 5.049639 5.309628 5.676652 6.308466 3.551927 7.011996 5.478995 4.736871 7.767082 7.849025 7.386421 5.070218 3.453622 3.917108 2.177437 5.742708 3.447029 1.094421 2.180732 6.225119 2.705958 5.609110 4.794866 5.532620 7.832032 7.515883 8.823120 8.903119 7.862995 7.704325 8.491180 7.080959 7.177383 5.013981 2.502578 5.910069 4.348787 0.000000 4.909310 3.200413 2.131493 2.195105 8.803735 6.516613 5.732658 6.820567 7.678493 5.810405 7.333070 4.527704 6.720162 7.333697 6.412958 3.197707 7.643672 6.757218 7.372936 1.086784 8.079328 5.610620 7.065679 7.760232 7.447765 8.368289 8.353773 6.686804 5.402708 5.161668 7.977844 6.826232 8.090981 7.837688 6.225362 4.222554 8.337545 6.845418 0.000000 C16H18N4O 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 0 264.19739999999985 AuxInfo=1/0/N:9,10,11,14,15,17,18,8,21,20,16,13,19,7,12,6,5,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3,15.3,17.1,18.2,19.2,21.1/rA:39O1NN2N2N1CCCCCCC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s7;s6;s6;s6;s1s2s7;s8;s13;s13;s2s4;s14;s15;s17s18;s3s4;s5s19;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4237943 0.2055650 0.1634450 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= 13203 NPrTT= 67656 LenC2= 11771 LenP2D= 37815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.21D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -913.086433696591 -912.896397712398 0.190035984192 -913.357710991108 -0.461313278709 -913.448239781572 -0.090528790464 -913.473109794167 -0.024870012595 -913.479666724663 -0.006556930496 -913.480485191549 -0.000818466886 -913.480557764465 -0.000072572916 -913.480569292018 -0.000011527553 -913.480788545824 -0.000219253806 -913.480787947073 0.000000598751 -913.480788919482 -0.000000972409 -913.480791471946 -0.000002552464 -913.480792113525 -0.000000641579 -913.480792129268 -0.000000015742 -913.480792130033 -0.000000000766 -913.480792130138 -0.000000000105 -913.480792130133 0.000000000005 -913.480792130128 0.000000000005 -913.480792130 19 9.089793024402e+02 -5.336831875649e+03 1.907747268827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 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= 800000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 4.02D+02 1.42D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.27D+02 4.69D+00. 117 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.49D+00 1.28D-01. 117 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 6.10D-04 2.54D-03. 77 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.70D-07 7.46D-05. 10 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.09D-11 3.28D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 4.05D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 558 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.011 28.505 187.137 -11.171 6.179 166.666 401.211 74.546 326.739 -43.485 11.016 378.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5753.300S 2017-10-14T07:21:30.000+02:00 -18.78999 -14.11368 -14.05780 -14.02936 -14.02136 -10.05106 -9.99824 -9.97304 -9.96320 -9.95396 -9.95142 -9.94853 -9.94679 -9.94110 -9.93919 -9.93500 -9.93077 -9.92969 -9.90731 -9.90359 -9.89588 -1.02694 -0.98934 -0.85350 -0.84341 -0.81362 -0.80366 -0.77929 -0.74232 -0.70627 -0.69790 -0.65494 -0.63781 -0.63297 -0.62014 -0.58823 -0.58026 -0.56725 -0.54811 -0.51760 -0.51361 -0.48421 -0.46138 -0.45521 -0.44937 -0.44024 -0.42566 -0.41849 -0.41072 -0.40712 -0.40665 -0.40185 -0.39490 -0.38283 -0.36865 -0.36295 -0.35754 -0.35365 -0.34741 -0.34109 -0.33833 -0.32611 -0.31712 -0.31035 -0.30626 -0.30324 -0.30032 -0.29942 -0.29410 -0.28695 -0.27101 -0.25932 -0.25651 -0.24221 -0.23514 -0.11553 -0.09058 -0.06707 -0.03898 -0.02528 -0.01918 0.01481 0.03734 0.05995 0.06194 0.06890 0.08101 0.08728 0.08846 0.09347 0.09512 0.10149 0.10303 0.11112 0.11199 0.12211 0.12780 0.13307 0.13613 0.14417 0.14594 0.14976 0.15410 0.15768 0.16630 0.16893 0.17204 0.17914 0.18734 0.19868 0.20336 0.20834 0.21308 0.22072 0.22644 0.23996 0.24508 0.25162 0.26029 0.26543 0.26799 0.27171 0.27592 0.27923 0.28098 0.29472 0.29694 0.29931 0.30412 0.30889 0.32593 0.32731 0.33788 0.34225 0.34317 0.34833 0.35707 0.35971 0.36703 0.37288 0.37485 0.38289 0.39070 0.39288 0.39560 0.40145 0.40861 0.41607 0.42253 0.43390 0.44254 0.44945 0.45432 0.46441 0.47338 0.47420 0.48218 0.49202 0.49546 0.50688 0.52803 0.53432 0.55160 0.55970 0.56739 0.58152 0.58511 0.59517 0.60711 0.61998 0.62426 0.63453 0.65319 0.67571 0.67749 0.68289 0.69692 0.71446 0.72855 0.73917 0.75967 0.77837 0.78717 0.80828 0.81838 0.84080 0.85322 0.86356 0.89352 0.91747 0.93646 0.94865 0.96239 0.96476 0.97554 1.00339 1.01275 1.02618 1.03147 1.04260 1.04510 1.06515 1.07700 1.10554 1.11514 1.12784 1.13786 1.16638 1.17537 1.18252 1.19294 1.20655 1.23495 1.26014 1.29375 1.30562 1.32987 1.34344 1.34663 1.39286 1.39677 1.42194 1.44227 1.50014 1.74350 22.29273 22.39155 22.42504 22.44484 22.49864 22.53986 22.54759 22.57426 22.62992 22.63286 22.64039 22.65193 22.66771 22.68531 22.70100 22.76014 31.42343 31.44118 31.47599 31.47799 41.54177 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 O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.169697 -0.215221 0.015102 -0.090026 -0.018219 0.298565 -0.169845 -0.665222 -0.724612 -0.735119 -0.734675 0.218349 0.516563 -0.410774 -0.394356 -0.151872 -0.370697 -0.374070 0.391483 -0.281349 -0.255699 0.222138 0.268644 0.223679 0.209587 0.215278 0.226748 0.224698 0.214099 0.244745 0.210719 0.261417 0.224123 0.242232 0.266222 0.276079 0.257036 0.260272 0.273676 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 O N N N N C C C C C C C C C C C C C C C C -0.169697 -0.215221 0.015102 -0.090026 -0.018219 0.298565 0.052293 -0.172899 -0.072999 -0.051577 -0.038416 0.218349 0.516563 -0.168542 -0.128134 0.124206 -0.113661 -0.113798 0.391483 -0.007673 -0.255699 0.00000 -1.98603983e+00 -1.70318919e+00 -7.84845107e-01 2.38010878e+02 2.85051694e+01 1.87136502e+02 -1.11711835e+01 6.17927162e+00 1.66665715e+02 -0.0009 -0.0007 -0.0004 3.3002 5.3472 8.5682 19.6309 29.2960 35.0891 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5923 29.2801 35.0739 48.8940 52.5076 64.0689 109.8919 131.9488 141.5184 167.1257 184.5575 207.5960 209.2869 242.2178 244.0881 263.9113 287.0208 289.8274 321.4667 358.0495 372.5209 385.4769 401.5731 410.2615 428.1255 483.9600 496.6873 508.5282 544.8394 575.4306 612.2263 643.3778 651.8352 674.0278 705.6722 728.5651 742.9274 788.8384 802.4075 821.6829 850.7745 860.1860 862.2792 897.5212 901.4402 917.5433 923.5162 930.7122 931.6762 946.6224 975.2598 988.5069 992.7897 1007.5465 1014.5919 1026.8807 1059.4618 1100.4841 1117.0083 1157.6841 1167.1122 1172.2839 1187.3446 1190.1186 1206.2186 1216.2698 1220.4842 1231.1778 1246.5414 1283.6559 1287.9447 1308.1716 1314.2629 1334.0227 1353.8256 1371.1725 1379.5800 1384.6362 1408.3680 1412.6386 1435.7178 1458.7439 1463.2788 1468.3349 1476.2894 1482.9900 1489.4338 1497.0211 1499.6207 1565.9360 1618.6221 1643.5967 2177.9368 2968.7361 2971.9224 2983.4598 3017.2775 3022.5280 3062.4160 3067.6497 3068.3400 3072.0655 3077.1105 3084.0650 3091.2857 3124.4510 3140.6961 3161.4301 3167.0427 3255.4381 3264.5275 8.0309 5.0809 4.5978 3.6715 5.9558 3.2206 6.5296 7.5899 6.6813 5.7291 2.8591 1.8600 2.3479 2.7070 1.2181 2.3381 2.3228 1.6173 3.1711 2.4016 2.8287 2.6531 2.8682 3.0527 4.1313 5.5435 3.6523 4.9692 7.4912 2.9964 4.1587 6.8584 3.1162 5.9169 4.8178 3.3253 3.9487 3.7548 1.5756 3.6027 1.7921 1.3047 1.3973 3.2835 4.4680 4.0072 2.5761 1.6447 2.0059 1.2301 1.3863 1.4836 2.1097 1.9567 2.7726 1.4865 2.3125 3.2795 1.4561 3.2594 1.8252 1.7022 1.4243 1.6874 1.9314 2.4685 2.4831 2.6094 2.0778 1.9623 2.3064 1.3829 1.3430 3.7798 2.0696 3.1327 1.2042 1.2160 1.2163 2.9605 4.0217 1.0555 1.0581 1.0526 1.0823 1.0589 1.0645 1.0603 2.4540 6.5117 6.2368 9.8182 12.6312 1.0357 1.0359 1.0362 1.0671 1.0749 1.1001 1.0990 1.0996 1.0997 1.0981 1.1026 1.0996 1.0892 1.0895 1.0957 1.0973 1.0970 1.1014 0.0018 0.0026 0.0033 0.0052 0.0097 0.0078 0.0465 0.0779 0.0788 0.0943 0.0574 0.0472 0.0606 0.0936 0.0428 0.0959 0.1127 0.0800 0.1931 0.1814 0.2313 0.2323 0.2725 0.3027 0.4462 0.7650 0.5309 0.7571 1.3102 0.5846 0.9184 1.6726 0.7801 1.5838 1.4135 1.0400 1.2841 1.3766 0.5977 1.4331 0.7642 0.5688 0.6121 1.5584 2.1391 1.9877 1.2945 0.8394 1.0259 0.6495 0.7769 0.8542 1.2251 1.1703 1.6816 0.9236 1.5293 2.3400 1.0705 2.5738 1.4648 1.3782 1.1830 1.4081 1.6557 2.1515 2.1793 2.3304 1.9023 1.9051 2.2541 1.3944 1.3668 3.9632 2.2350 3.4702 1.3504 1.3736 1.4215 3.4808 4.8843 1.3233 1.3348 1.3371 1.3897 1.3721 1.3914 1.4001 3.2516 9.4078 9.6272 15.6269 35.3008 5.3780 5.3909 5.4342 5.7240 5.7856 6.0785 6.0935 6.0993 6.1150 6.1260 6.1789 6.1912 6.2650 6.3317 6.4524 6.4846 6.8497 6.9158 0.2531 0.9695 0.5831 0.3875 0.4732 0.7255 2.0345 3.3464 2.9464 1.8433 0.2423 0.0397 0.3637 0.8742 0.7672 1.0549 0.5862 1.2642 1.6524 1.1552 1.3655 0.4108 0.0795 0.1298 1.9262 4.3728 0.5844 8.4511 0.2475 32.9169 2.4023 0.2026 26.1469 0.3156 0.5542 11.1735 3.1384 10.8351 21.4883 8.6097 21.8594 5.5139 14.2726 51.2556 4.1941 89.2549 11.3469 4.5022 8.8817 0.3450 0.4529 3.5852 9.7518 4.4751 5.2591 0.8662 3.9429 27.9198 10.8195 55.2687 7.6617 142.8358 37.4783 2.8874 0.3374 20.8351 34.9920 3.7880 107.8510 31.5929 20.4576 10.4428 5.9337 16.1498 37.3289 2.4519 17.8641 31.3698 21.3553 6.7406 51.2151 0.4864 4.3026 1.7827 10.0053 8.8820 18.3356 34.5683 18.9928 0.0613 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