Gaussian 09 GINC-KIMIK2132 CBGUSER 000050934 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.15009999999984 0 1 AuxInfo=1/0/N:15,13,11,9,7,8,10,12,17,16,14,19,18,6,5,3,4,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:39OO1OO1NN2CCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s7;s7;s8;s9;s10;s11;s5s6s12;s13;s5;s6s16;s1s2;s3s4s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23822.inp" -scrdir="/scratch/" chk=000050934.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000050934 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 18 5 18 18 19 39 19 14 16 14 17 8 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 14 30 31 15 32 33 34 35 36 17 37 38 19 1.3843 1.3611 1.2161 1.3415 0.9813 1.2144 1.3671 1.3665 1.3145 1.3724 1.5317 1.5299 1.0956 1.0975 1.5319 1.0972 1.0972 1.5303 1.096 1.0966 1.5317 1.0981 1.0965 1.5284 1.0968 1.0971 1.5089 1.0968 1.0946 1.5204 1.0962 1.0963 1.0946 1.0947 1.0945 1.3752 1.0807 1.0802 1.512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 19 1 1 14 14 8 8 8 9 9 20 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 14 14 30 11 11 11 15 15 32 5 5 6 13 13 13 34 34 35 5 5 17 6 6 16 1 1 2 3 3 4 1 3 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 18 39 14 16 16 17 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 6 12 12 34 35 36 35 36 36 17 37 37 16 38 38 2 19 19 4 18 18 113.5437 115.6822 126.6742 125.8733 107.4525 104.7534 113.5003 110.2885 107.8387 110.015 108.75 106.1482 115.8375 108.8296 108.3889 108.444 108.6968 106.2286 111.2237 109.8681 109.7096 109.006 109.6231 107.3247 113.4222 108.0514 110.1264 109.025 110.1011 105.8045 111.3188 109.6831 109.4671 109.6282 109.4977 107.1522 111.3897 109.6236 110.8609 108.3028 109.7868 106.7337 111.4982 109.8505 109.8732 109.2392 109.0531 107.2243 111.801 121.9223 126.2767 110.9997 110.992 110.2617 108.32 108.0776 108.0841 104.8232 122.4205 132.7563 111.1699 121.2924 127.5376 128.7141 109.0037 122.2822 126.9537 109.6256 123.4207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 5 5 39 39 1 1 16 16 1 1 14 14 17 17 14 14 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 30 30 31 31 11 11 11 32 32 32 33 33 33 5 5 37 37 1 1 2 2 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 5 5 18 18 19 19 14 14 14 14 16 16 16 16 14 14 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 14 16 2 19 4 18 6 12 6 12 17 37 17 37 5 12 16 38 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 5 6 5 6 5 6 34 35 36 34 35 36 34 35 36 6 38 6 38 3 4 3 4 -90.0766 89.9895 -0.0551 179.9984 -179.9895 0.0864 -179.9462 0.0631 -0.0023 -179.993 179.9218 -0.0443 -0.0226 -179.9888 0.0262 -179.9836 -0.0413 179.9886 -63.5467 58.9002 174.0208 60.416 -177.1371 -62.0165 175.913 -61.6401 53.4805 -176.3366 62.8788 -54.8828 59.5521 -61.2325 -178.9942 -56.3122 -177.0968 65.1415 -62.3711 176.6429 61.5225 174.9782 53.9922 -61.1282 59.8984 -61.0876 -176.208 -178.674 59.8211 -57.4787 -57.3839 -178.8888 63.8114 59.8218 -61.6831 -178.983 -176.2337 -56.3843 61.1962 -55.7973 64.0521 -178.3674 59.859 179.7083 -62.7112 178.5974 -60.1562 57.5703 -59.8657 61.3806 179.1071 57.42 178.6664 -63.6071 -90.0201 89.9906 149.3519 -30.6374 33.1655 -146.8238 -60.3445 60.1801 179.9194 178.0539 -61.4215 58.3178 61.1599 -178.3155 -58.5762 0.04 -179.9922 -179.9989 -0.0311 179.9463 0.0191 -0.0043 -179.9316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 234 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= 11935 NPrTT= 60490 LenC2= 10543 LenP2D= 33273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.54D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00172 0.00360 0.00374 0.00395 0.00398 0.00463 0.00549 0.00578 0.00767 0.01257 0.01665 0.02273 0.02354 0.02390 0.02486 0.03349 0.03468 0.03491 0.03577 0.03678 0.03817 0.04406 0.04578 0.04754 0.04791 0.04806 0.04857 0.04861 0.05115 0.05416 0.05467 0.05568 0.05612 0.05759 0.07393 0.08385 0.08450 0.08467 0.08472 0.08645 0.08786 0.09406 0.12254 0.12289 0.12314 0.12359 0.12462 0.12777 0.13298 0.14589 0.15989 0.16006 0.16019 0.16059 0.16139 0.21033 0.21746 0.21901 0.21968 0.22025 0.22176 0.22832 0.23211 0.23638 0.24414 0.24985 0.25193 0.25726 0.27393 0.29129 0.29341 0.29442 0.29473 0.29561 0.29723 0.30073 0.30619 0.31987 0.32343 0.33893 0.33962 0.33996 0.34009 0.34020 0.34036 0.34047 0.34059 0.34101 0.34119 0.34172 0.34229 0.34278 0.34294 0.34314 0.34361 0.34894 0.35924 0.36120 0.39420 0.43040 0.47169 0.48706 0.51337 0.52052 0.52739 0.55363 0.60245 0.84935 0.96937 0.98173 RFO step: Lambda=-6.25394288D-09. 1 2 0.00067770 0.00000027 0.00000014 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.73998 2.65661 2.35146 2.61469 1.88992 2.33700 2.64798 2.65264 2.54861 2.66618 2.93020 2.92263 2.09843 2.09646 2.92707 2.09559 2.09713 2.92153 2.09551 2.09837 2.94189 2.09152 2.09111 2.92097 2.09910 2.10015 2.82923 2.08612 2.09198 2.91754 2.09677 2.09394 2.09109 2.09179 2.08923 2.62977 2.05086 2.05391 2.93505 1.98084 1.93684 2.18852 2.15689 1.93693 1.87578 1.99539 1.92428 1.89180 1.90926 1.89491 1.84157 2.01236 1.89289 1.90739 1.89108 1.89860 1.85517 1.97486 1.92896 1.90169 1.89701 1.90573 1.85143 1.97063 1.91078 1.92077 1.88531 1.91337 1.85934 1.97569 1.90939 1.90939 1.90987 1.90382 1.85156 1.97222 1.91333 1.91740 1.86689 1.92207 1.86847 1.97110 1.90337 1.90317 1.91210 1.91177 1.85894 1.87480 2.16708 2.24048 1.93579 1.94088 1.94424 1.87987 1.87853 1.88174 1.80246 2.13801 2.34270 1.93480 2.10994 2.23845 2.20846 1.92105 2.15368 2.16186 1.93155 2.18972 -1.57839 1.61138 -0.06286 3.07883 -3.12085 0.01111 -3.09792 0.00331 0.00068 3.10191 3.09883 -0.03671 -0.00070 -3.13624 -0.00035 -3.09935 -0.00009 -3.14063 -1.13152 0.99182 3.00724 1.02791 -3.13194 -1.11652 3.03561 -1.12423 0.89118 -3.09291 1.05829 -0.96953 1.02281 -1.10917 -3.13699 -0.97858 -3.11056 1.14481 -1.17842 3.00375 0.96573 2.98045 0.87944 -1.15858 0.97068 -1.13033 3.11483 3.13557 1.00077 -1.02058 -0.99788 -3.13268 1.12915 1.01446 -1.12035 3.14149 3.11026 -1.09245 0.95620 -1.05741 1.02307 3.07171 0.96200 3.04247 -1.19207 3.13542 -1.01757 1.00579 -1.01322 1.11697 3.14033 1.00527 3.13547 -1.12435 -1.31258 1.77989 2.86350 -0.32722 0.83890 -2.35181 -1.05375 1.03778 3.13736 3.10415 -1.08751 1.01207 1.07104 -3.12062 -1.02104 0.00048 3.14093 3.13494 -0.00779 3.08506 -0.06636 -0.05643 3.07533 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 0.00003 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 0.00001 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 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0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00009 0.00008 -0.00009 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00004 -0.00004 0.00004 -0.00003 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00007 -0.00007 0.00003 -0.00001 -0.00002 0.00042 0.00123 0.00005 0.00004 -0.00002 -0.00001 0.00053 0.00058 -0.00020 -0.00015 -0.00053 -0.00073 0.00018 -0.00003 0.00012 0.00007 -0.00001 0.00006 -0.00041 -0.00040 -0.00038 -0.00039 -0.00038 -0.00036 -0.00038 -0.00037 -0.00035 0.00005 0.00001 0.00005 0.00004 0.00000 0.00004 0.00003 0.00000 0.00003 -0.00037 -0.00033 -0.00037 -0.00037 -0.00033 -0.00036 -0.00038 -0.00034 -0.00038 0.00022 0.00022 0.00024 0.00026 0.00026 0.00028 0.00023 0.00023 0.00025 -0.00018 -0.00022 -0.00027 -0.00021 -0.00024 -0.00030 -0.00018 -0.00021 -0.00027 0.00013 0.00015 0.00012 0.00014 0.00016 0.00013 0.00011 0.00012 0.00010 0.00011 0.00017 0.00015 0.00021 0.00021 0.00027 0.00003 0.00002 0.00003 0.00002 0.00001 0.00003 0.00003 0.00002 0.00003 -0.00010 -0.00018 0.00014 0.00006 0.00006 0.00007 0.00005 0.00006 2.73997 2.65659 2.35150 2.61466 1.88996 2.33701 2.64804 2.65264 2.54863 2.66617 2.93019 2.92262 2.09845 2.09646 2.92706 2.09559 2.09712 2.92150 2.09551 2.09838 2.94191 2.09152 2.09111 2.92096 2.09911 2.10016 2.82920 2.08613 2.09199 2.91753 2.09678 2.09394 2.09109 2.09179 2.08923 2.62975 2.05086 2.05391 2.93508 1.98084 1.93675 2.18860 2.15680 1.93691 1.87578 1.99536 1.92429 1.89180 1.90928 1.89490 1.84157 2.01234 1.89288 1.90740 1.89110 1.89858 1.85518 1.97489 1.92898 1.90167 1.89701 1.90573 1.85140 1.97058 1.91079 1.92077 1.88530 1.91340 1.85936 1.97568 1.90940 1.90941 1.90987 1.90382 1.85153 1.97227 1.91329 1.91743 1.86686 1.92209 1.86843 1.97110 1.90337 1.90316 1.91211 1.91178 1.85892 1.87480 2.16709 2.24048 1.93578 1.94088 1.94424 1.87987 1.87853 1.88175 1.80247 2.13797 2.34273 1.93481 2.10991 2.23846 2.20846 1.92111 2.15361 2.16189 1.93154 2.18971 -1.57798 1.61262 -0.06280 3.07887 -3.12086 0.01110 -3.09739 0.00389 0.00048 3.10177 3.09830 -0.03744 -0.00052 -3.13626 -0.00023 -3.09928 -0.00010 -3.14057 -1.13192 0.99142 3.00686 1.02752 -3.13232 -1.11689 3.03523 -1.12461 0.89083 -3.09286 1.05831 -0.96948 1.02285 -1.10917 -3.13695 -0.97854 -3.11056 1.14484 -1.17879 3.00342 0.96536 2.98008 0.87911 -1.15894 0.97029 -1.13068 3.11445 3.13580 1.00099 -1.02034 -0.99761 -3.13242 1.12943 1.01469 -1.12012 -3.14145 3.11008 -1.09266 0.95593 -1.05762 1.02282 3.07141 0.96182 3.04226 -1.19234 3.13555 -1.01742 1.00592 -1.01308 1.11713 3.14047 1.00538 3.13559 -1.12425 -1.31247 1.78006 2.86365 -0.32701 0.83911 -2.35154 -1.05372 1.03780 3.13739 3.10417 -1.08749 1.01210 1.07107 -3.12060 -1.02100 0.00038 3.14074 3.13508 -0.00773 3.08513 -0.06628 -0.05639 3.07539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.003548 0.000678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.141328e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 18 5 18 18 19 39 19 14 16 14 17 8 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 14 30 31 15 32 33 34 35 36 17 37 38 19 1.4499 1.4058 1.2443 1.3836 1.0001 1.2367 1.4013 1.4037 1.3487 1.4109 1.5506 1.5466 1.1104 1.1094 1.5489 1.1089 1.1098 1.546 1.1089 1.1104 1.5568 1.1068 1.1066 1.5457 1.1108 1.1114 1.4972 1.1039 1.107 1.5439 1.1096 1.1081 1.1066 1.1069 1.1056 1.3916 1.0853 1.0869 1.5532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 19 1 1 14 14 8 8 8 9 9 20 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 14 14 30 11 11 11 15 15 32 5 5 6 13 13 13 34 34 35 5 5 17 6 6 16 1 1 2 3 3 4 1 3 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 18 39 14 16 16 17 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 6 12 12 34 35 36 35 36 36 17 37 37 16 38 38 2 19 19 4 18 18 113.4937 110.9725 125.3931 123.5805 110.978 107.4745 114.3273 110.253 108.3919 109.3925 108.5706 105.5145 115.2996 108.4544 109.2851 108.3506 108.7818 106.2934 113.1514 110.5212 108.9589 108.6905 109.1902 106.0792 112.9088 109.4794 110.0518 108.0206 109.6281 106.5322 113.1985 109.4002 109.4 109.4273 109.0809 106.0865 113.0001 109.6255 109.8589 106.965 110.1263 107.0556 112.9359 109.0552 109.0436 109.5552 109.5361 106.5091 107.4183 124.1644 128.3703 110.9127 111.204 111.3969 107.7087 107.6318 107.8158 103.2733 122.4988 134.2267 110.8559 120.8905 128.2536 126.5353 110.0679 123.3967 123.8657 110.6698 125.462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 5 5 39 39 1 1 16 16 1 1 14 14 17 17 14 14 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 30 30 31 31 11 11 11 32 32 32 33 33 33 5 5 37 37 1 1 2 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 5 5 18 18 19 19 14 14 14 14 16 16 16 16 14 14 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 14 16 2 19 4 18 6 12 6 12 17 37 17 37 5 12 16 38 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 5 6 5 6 5 6 34 35 36 34 35 36 34 35 36 6 38 6 38 3 4 3 -90.4352 92.3256 -3.6014 176.4042 -178.8113 0.6363 -177.498 0.1897 0.0389 177.7266 177.5498 -2.1033 -0.0401 -179.6932 -0.0202 -177.5798 -0.005 -179.9451 -64.8311 56.8271 172.302 58.8948 -179.447 -63.9721 173.9279 -64.4139 51.0609 -177.2107 60.6358 -55.5498 58.6028 -63.5507 -179.7363 -56.0683 -178.2218 65.5926 -67.5186 172.1023 55.3323 170.7672 50.3882 -66.3819 55.6156 -64.7634 178.4666 179.6551 57.3398 -58.4751 -57.1741 -179.4893 64.6957 58.1241 -64.1911 -180.006 178.2049 -62.5926 54.786 -60.5852 58.6173 175.996 55.1183 174.3208 -68.3006 179.6464 -58.3023 57.6278 -58.0535 63.9978 179.9279 57.598 179.6493 -64.4206 -75.2053 101.9803 164.0663 -18.7481 48.0656 -134.7488 -60.3755 59.4605 179.7575 177.8545 -62.3095 57.9875 61.3659 -178.7981 -58.5011 0.0273 179.9619 179.619 -0.4465 176.7611 -3.802 -3.2335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.15009999999984 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4.970815 6.206734 5.052967 3.303782 3.529827 2.618464 1.548940 3.223190 0.000000 5.193749 5.889116 4.913743 3.908266 6.193005 7.534341 2.581124 3.978823 1.546007 4.658808 0.000000 3.082317 3.910683 5.655851 5.064636 2.561492 2.562650 3.228465 2.588455 4.012017 1.556780 5.177137 0.000000 5.580911 6.434000 4.935704 3.630083 6.788681 8.408580 3.964237 5.182769 2.581091 5.650059 1.545710 6.259534 0.000000 2.533634 3.455825 5.632884 5.106384 1.401251 1.348668 4.581556 3.924168 5.074753 2.546854 6.207111 1.497163 7.072451 0.000000 6.727428 7.195363 5.249493 4.458016 7.993795 9.674186 5.156545 6.520633 3.959702 7.058404 2.575424 7.512444 1.543896 8.326333 0.000000 2.514802 3.427114 5.632622 5.179206 1.403719 2.307637 6.487605 5.970235 6.565128 4.487217 7.553942 3.745646 8.052142 2.311345 9.236876 0.000000 3.597151 4.295056 6.744875 6.358551 2.191806 1.410883 6.782115 6.026122 7.136262 4.547653 8.248975 3.693847 8.929468 2.225367 10.166640 1.391612 0.000000 1.405818 1.244337 2.417408 2.484032 2.388264 4.381072 4.961413 5.295635 4.693056 4.375618 5.101297 3.669470 5.493402 3.309505 6.381439 3.304287 4.369667 0.000000 2.426328 2.467443 1.383633 1.236686 3.755373 5.824842 5.044971 5.722285 4.371838 5.089779 4.386137 4.721134 4.431289 4.653330 5.131592 4.682503 5.834610 1.553160 0.000000 4.387575 4.802112 5.208045 4.701547 4.774802 5.444571 1.110444 2.197616 2.183003 2.878032 2.816489 2.908933 4.259025 4.247672 5.280996 6.161244 6.459274 4.400028 4.585696 0.000000 5.787946 6.516875 6.639362 5.799650 6.191049 6.702531 1.109399 2.172698 2.171534 3.545128 2.783238 4.160695 4.227905 5.583307 5.245938 7.566233 7.795367 5.983685 5.972115 1.767169 0.000000 5.317138 6.780955 7.437654 6.058673 5.410628 5.615260 2.173177 1.108937 2.813446 2.170372 4.239391 3.523366 5.273900 4.709369 6.670226 6.609034 6.675264 6.080206 6.383106 3.099901 2.515600 0.000000 5.398053 6.333675 7.390025 6.518105 5.218975 4.988321 2.184612 1.109753 3.540203 2.176613 4.758158 2.787447 6.087557 4.196428 7.331454 6.416526 6.257254 5.943666 6.510462 2.553778 2.441166 1.775337 0.000000 3.396188 4.771529 4.555978 2.984614 4.311724 5.712076 2.196359 2.874316 1.108898 2.917219 2.172221 3.610716 2.793777 4.406993 4.232278 5.634566 6.331816 3.789853 3.505463 2.552487 3.099283 3.183760 3.901895 0.000000 5.074163 6.497728 6.169486 4.550730 5.824451 6.889213 2.177346 2.811250 1.110408 3.537258 2.179843 4.647737 2.809712 5.678018 4.249959 7.125730 7.663010 5.556915 5.211914 3.095222 2.531139 2.566268 3.784672 1.773339 0.000000 4.135393 5.740658 7.171077 5.933181 3.659622 3.388846 3.551281 2.183472 4.159274 1.106786 5.654305 2.171313 6.583584 2.784482 8.037248 4.595656 4.418032 5.180360 6.001995 3.905121 4.346670 2.436410 2.536709 3.866490 4.265439 0.000000 2.876689 4.724553 5.664630 4.211411 3.032563 3.870296 2.846268 2.190677 2.874774 1.106567 4.303224 2.192121 5.037066 2.767722 6.497754 4.231045 4.597135 3.895826 4.429210 3.182081 3.871652 2.549236 3.097118 2.266173 3.131470 1.773830 0.000000 6.206637 6.811625 5.870627 5.011062 7.109584 8.264993 2.806698 4.246318 2.182854 5.223847 1.110794 5.795222 2.182944 6.971102 2.806635 8.493745 9.091415 6.109366 5.445259 3.136235 2.549184 4.408491 4.864783 3.091359 2.537526 6.168758 5.032306 0.000000 4.927152 5.186794 4.145675 3.653383 5.928134 7.304063 2.815815 4.281161 2.183267 4.818305 1.111353 4.993210 2.178865 5.973440 2.797816 7.282222 7.993935 4.559101 3.846113 2.594458 3.109226 4.788764 4.947842 2.533010 3.097794 5.892402 4.539531 1.775695 0.000000 4.120691 4.627338 6.522526 6.114158 3.406721 2.678657 3.648272 2.855611 4.729827 2.190128 5.867169 1.103929 7.084240 2.103489 8.293003 4.397199 4.018016 4.599302 5.701619 3.285146 4.380700 3.800849 2.604838 4.516610 5.330632 2.490341 3.100160 6.336229 5.658451 0.000000 2.930580 3.289727 4.804058 4.487017 2.813552 3.334450 2.862695 2.799424 3.598312 2.195442 4.507082 1.107028 5.636806 2.146532 6.759239 4.117004 4.306723 3.111062 4.025286 2.226200 3.795915 3.841812 3.066383 3.235368 4.443788 3.091097 2.584355 5.146954 4.140074 1.777932 0.000000 6.122676 7.266457 5.909896 4.327425 7.276558 8.819280 4.248277 5.289529 2.808581 5.834721 2.177204 6.684479 1.109565 7.517445 2.182090 8.516803 9.356800 6.248583 5.263218 4.789162 4.420618 5.145194 6.231246 3.117951 2.580011 6.651153 5.188353 2.533894 3.092676 7.497939 6.210102 0.000000 4.813442 5.765642 4.200033 2.635507 6.119141 7.916883 4.247598 5.309425 2.802512 5.465568 2.175942 5.993779 1.108065 6.594067 2.180726 7.301056 8.285883 4.738150 3.580170 4.446897 4.760232 5.466652 6.288404 2.557411 3.126834 6.386402 4.702800 3.093922 2.530947 6.926054 5.397120 1.776990 0.000000 6.538317 6.650246 4.544111 4.238324 7.808938 9.521152 5.318654 6.746020 4.282840 7.195279 2.845707 7.418922 2.197203 8.179287 1.106557 9.030757 9.980203 5.971489 4.686063 5.208926 5.470408 7.066112 7.495982 4.454229 4.814623 8.235637 6.681620 3.175201 2.614528 8.182177 6.554048 3.107892 2.541222 0.000000 7.562564 7.992747 6.166888 5.464309 8.752657 10.288585 5.315933 6.729050 4.286748 7.481824 2.843190 7.989425 2.201167 8.945121 1.106925 10.047535 10.892630 7.236234 6.078669 5.500634 5.170453 6.819276 7.444936 4.802095 4.479035 8.445264 7.036370 2.621285 3.157924 8.672004 7.239626 2.552960 3.109448 1.787431 0.000000 7.229138 7.791355 5.651055 4.742547 8.567600 10.366918 6.095444 7.376477 4.777583 7.816142 3.537948 8.324342 2.202577 9.028365 1.105575 9.736875 10.752297 6.913208 5.546438 6.270479 6.235406 7.449639 8.250528 4.917940 4.935582 8.753903 7.147197 3.821422 3.815261 9.167853 7.612614 2.527403 2.529609 1.785465 1.787857 0.000000 2.804363 3.639300 5.566390 5.136350 2.187520 3.379485 7.221952 6.815728 7.108274 5.348481 7.993214 4.706282 8.308947 3.337258 9.430029 1.085270 2.285000 3.461662 4.670160 6.903749 8.320948 7.407004 7.352759 6.098663 7.653825 5.494047 4.925537 8.996504 7.712336 5.431615 4.962621 8.782032 7.453675 9.202460 10.317736 9.824982 0.000000 4.631179 5.193619 7.693741 7.370090 3.259475 2.178638 7.806900 6.970807 8.198697 5.500617 9.331933 4.669979 10.006417 3.249587 11.246532 2.234017 1.086883 5.361881 6.831091 7.489827 8.798254 7.582076 7.127712 7.400635 8.693310 5.237860 5.594485 10.165505 9.076932 4.849803 5.325513 10.416611 9.348636 11.054546 11.978475 11.817911 2.822550 0.000000 3.728975 2.183856 1.000100 3.122894 4.661763 6.439541 6.105127 6.890225 5.750841 6.328959 5.513862 5.540977 5.740867 5.427603 6.068282 5.400483 6.421467 2.348016 1.976158 5.343242 6.916188 7.729184 7.463687 5.083703 6.739816 7.268174 5.920400 6.420506 4.652883 6.307775 4.671014 6.731900 5.071989 5.308110 6.918045 6.548588 5.374140 7.320842 0.000000 0.4724124 0.2332649 0.1700805 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= 224 224 224 224 224 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 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= 11935 NPrTT= 60490 LenC2= 10543 LenP2D= 33343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.73D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -915.956615348380 -915.887757299214 0.068858049166 -916.047223821033 -0.159466521819 -913.671015947946 2.376207873087 -916.338511767346 -2.667495819400 -916.280154747073 0.058357020273 -916.452883673013 -0.172728925940 -916.528303493705 -0.075419820692 -916.531212373746 -0.002908880040 -916.531602290535 -0.000389916790 -916.531642964873 -0.000040674338 -916.531653973944 -0.000011009070 -916.531657690557 -0.000003716613 -916.531670117216 -0.000012426659 -916.531669979100 0.000000138116 -916.531670512550 -0.000000533450 -916.531670648070 -0.000000135520 -916.531670694838 -0.000000046768 -916.531670698242 -0.000000003405 -916.531670698424 -0.000000000182 -916.531670698443 -0.000000000019 -916.531670698469 -0.000000000026 -916.531670698 22 9.136986294579e+02 -5.101585466811e+03 1.790311484631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206523. IVT= 180548 IEndB= 180548 NGot= 4160749568 MDV= 3807706126 LenX= 3807706126 LenY= 3807652785 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66215376e-01 -3.65595901e-01 -3.49481258e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011378238 0.005151863 0.023175445 -0.030706937 -0.000357211 -0.035985057 0.027046365 -0.027906986 -0.008508797 0.027900801 -0.000991294 0.029804671 -0.016005736 0.014794110 -0.000454270 -0.010967883 0.018065672 -0.006748985 -0.001326693 0.004678620 0.005808538 -0.000369145 0.001401993 -0.002789052 0.000359003 -0.000245728 -0.010560247 0.003091606 0.004486042 0.003599725 -0.003767227 -0.000068183 0.010807167 -0.010763064 -0.003117062 0.003157000 0.001792041 -0.001047848 -0.005064309 0.059874214 0.028038306 -0.033311997 0.004274916 -0.003840086 0.003337337 -0.022078598 -0.031134068 0.020455961 -0.031777437 -0.006355245 0.010965169 0.020178213 -0.008571332 0.010462983 -0.017621747 0.007429590 -0.009933286 -0.002184297 -0.005570687 -0.006350963 0.005535175 0.003489143 -0.003938254 0.002895613 0.004624269 0.005140206 -0.003741305 0.005507730 -0.005406782 -0.004476159 -0.005046795 0.004793484 0.001644062 0.004519882 0.006227704 -0.005678028 0.002575582 0.001245571 0.002139285 -0.004602902 0.005053828 0.005354159 0.004726933 -0.003877474 -0.001772027 -0.004572131 -0.006570515 -0.002871070 0.002476862 -0.003237234 0.005683359 -0.004634808 -0.002382363 0.000912501 0.005045034 0.006331895 -0.006290384 -0.003365786 0.003608388 -0.001291928 -0.004668392 -0.005508812 0.005822222 0.003594522 -0.003424404 0.005037730 -0.005345108 0.003478273 -0.001755428 -0.002479393 0.002060611 -0.005018142 -0.000366597 0.001362418 -0.010456270 0.003681490 -0.006823572 0.059874214 0.012579626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.553453153405 -916.553475352354 -0.000022198949 -916.553475392832 -0.000000040478 -916.553475450272 -0.000000057440 -916.553475550352 -0.000000100080 -916.553475557684 -0.000000007331 -916.553475557904 -0.000000000221 -916.553475557944 -0.000000000040 -916.553475557934 0.000000000010 -916.553475558 9 9.122720261681e+02 -5.084137539418e+03 1.782662975200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206523. IVT= 180548 IEndB= 180548 NGot= 4160749568 MDV= 3807706126 LenX= 3807706126 LenY= 3807652785 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.905395 -18.851412 -18.842636 -18.814040 -14.126576 -14.005172 -10.100104 -10.089642 -9.982718 -9.956455 -9.935770 -9.919579 -9.900643 -9.894602 -9.890186 -9.883425 -9.881587 -9.877194 -9.871022 -1.102847 -1.058885 -1.027578 -0.991281 -0.942269 -0.807152 -0.747458 -0.722317 -0.700827 -0.684458 -0.665655 -0.632752 -0.611922 -0.589596 -0.571972 -0.570614 -0.546629 -0.509934 -0.505947 -0.501218 -0.488339 -0.474223 -0.451780 -0.435140 -0.428512 -0.425209 -0.418067 -0.413550 -0.406362 -0.393053 -0.386781 -0.374949 -0.367561 -0.367343 -0.366206 -0.347186 -0.343290 -0.334227 -0.332849 -0.329603 -0.316367 -0.315710 -0.300807 -0.299942 -0.284273 -0.276569 -0.272746 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2.480420 2.668351 2.856987 2.752421 2.420094 2.648033 2.697576 2.870181 2.665856 2.797575 2.716046 2.614004 2.931969 2.870749 2.845481 2.832956 2.927091 3.039394 2.737350 3.000972 2.785498 2.956768 3.018370 2.762590 2.721893 2.597024 2.608018 2.737833 2.722767 2.754437 2.701542 2.613756 2.682839 2.790647 2.785276 2.868238 3.035678 2.883383 3.344861 2.815345 2.874481 3.487713 3.487444 4.706224 5.068541 5.211980 5.280399 57.418266 57.398107 57.398136 57.397066 57.415859 57.414685 57.394509 57.408123 57.401253 57.382005 57.385083 57.377353 57.371077 80.071122 80.069881 105.853060 105.844450 105.842632 105.840301 9.122720261681D+02 PT5915.300S 2017-05-16T09:43:35.000+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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.135173 -0.166409 -0.360459 -0.145268 -0.107883 -0.020672 -0.394488 -0.418769 -0.394310 -0.399568 -0.353587 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22.39731 22.42514 22.44699 22.50859 22.57084 22.61100 22.61176 22.65317 22.66465 22.66944 22.68121 22.69135 31.39459 31.52530 41.41105 41.44918 41.45455 41.50810 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.90539 -18.85141 -18.84264 -18.81404 -14.12658 -14.00517 -10.10010 -10.08964 -9.98272 -9.95645 -9.93577 -9.91958 -9.90064 -9.89460 -9.89019 -9.88343 -9.88159 -9.87719 -9.87102 -1.10285 -1.05889 -1.02758 -0.99128 -0.94227 -0.80715 -0.74746 -0.72232 -0.70083 -0.68446 -0.66566 -0.63275 -0.61192 -0.58960 -0.57197 -0.57061 -0.54663 -0.50993 -0.50595 -0.50122 -0.48834 -0.47422 -0.45178 -0.43514 -0.42851 -0.42521 -0.41807 -0.41355 -0.40636 -0.39305 -0.38678 -0.37495 -0.36756 -0.36734 -0.36621 -0.34719 -0.34329 -0.33423 -0.33285 -0.32960 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-0.00299 -0.03196 -0.00123 0.01428 -0.00696 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13262 0.85891 0.97424 0.93363 1.03580 1.12161 1.18630 0.27718 0.29625 0.34901 1.13259 0.85906 0.98395 0.85740 1.18076 1.12385 1.05556 0.34631 0.38214 0.25739 1.13237 0.85936 0.95860 0.88349 1.20211 1.16660 1.07414 0.41567 0.39809 0.27695 1.13259 0.85905 0.98593 0.85800 1.16756 1.13682 1.05304 0.32498 0.37956 0.25859 1.15943 0.83076 0.85549 0.69888 0.84849 1.00306 1.14618 0.10755 0.18354 0.31855 1.15987 0.83024 0.89552 0.76202 0.92479 1.03986 0.92931 -0.00404 0.27033 0.26790 1.17431 0.81423 0.72280 0.62595 0.88379 0.88647 0.88029 0.11799 0.12317 0.15791 1.17431 0.81422 0.72282 0.64027 0.86321 0.88114 0.90540 0.07536 0.15602 0.16164 1.17430 0.81423 0.72350 0.61910 0.88387 0.89291 0.87791 0.13092 0.13151 0.13351 1.17431 0.81424 0.72481 0.63232 0.87806 0.89940 0.87327 0.10840 0.14333 0.14254 1.17432 0.81423 0.72478 0.61446 0.88056 0.88902 0.87789 0.10900 0.11866 0.13991 1.17422 0.81419 0.72301 0.66105 0.88125 0.90911 0.90117 0.10762 0.18014 0.14415 1.17430 0.81426 0.72294 0.61967 0.88545 0.89019 0.87796 0.10770 0.12566 0.14523 1.17443 0.81402 0.77789 0.29390 0.91678 0.79360 0.83002 -0.01765 0.04294 0.12784 1.17427 0.81436 0.72511 0.68337 0.88875 0.90169 0.90783 0.18173 0.20165 0.21864 1.17434 0.81427 0.76259 0.43048 0.77671 0.94338 0.88365 0.00219 0.16967 0.22121 1.17436 0.81428 0.76202 0.48710 0.94817 0.82975 0.82321 0.15989 0.10524 0.19404 1.17467 0.81398 0.82088 0.26921 0.86844 0.76961 0.80098 0.10583 0.14127 0.09814 1.17457 0.81412 0.80554 0.23813 0.85644 0.78655 0.81826 0.13342 0.11743 0.05765 0.51565 0.29695 0.51379 0.28815 0.51341 0.28031 0.51389 0.28915 0.51477 0.27736 0.51340 0.29502 0.51340 0.26261 0.51440 0.26490 0.51344 0.30404 0.51350 0.30911 0.50810 0.24262 0.51231 0.26228 0.51424 0.29681 0.51251 0.25850 0.51086 0.27783 0.51118 0.28483 0.51134 0.27265 0.50689 0.22219 0.51222 0.22928 0.46340 0.13822 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.165555 -0.179015 -0.367382 -0.156118 -0.151931 -0.075789 -0.386916 -0.394390 -0.381762 -0.390670 -0.342843 -0.495903 -0.363354 0.246245 -0.697398 -0.178495 -0.298072 0.136990 0.197882 0.187398 0.198060 0.206276 0.196958 0.207872 0.191575 0.223991 0.220696 0.182514 0.177386 0.249283 0.225412 0.188958 0.228991 0.211313 0.203984 0.216010 0.270921 0.258500 0.398379 0.00000 -2.18893870e-01 -3.53577723e-01 -2.49562483e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5564 -0.8987 -0.6343 1.2327 -123.2359 -112.2392 -115.9452 14.5991 -8.3569 2.4554 -6.0958 4.9009 1.1949 14.5991 -8.3569 2.4554 -89.0850 -47.1305 -6.8675 -28.5643 -28.8144 31.5469 -20.0382 -18.0215 -9.1547 9.9752 -5582.3377 -2484.0284 -461.9231 301.9080 -115.7612 232.4063 78.2721 -9.7040 54.3616 -1463.4221 -1045.0565 -460.8271 -7.2082 -23.6723 46.3283 0 -916.5534756 3.881E-9 1.054E-5 -4.5320857,3.6437016,0.8883842,10.8540762,-6.21314,1.8255046 C01 [X(C13H20N2O4)] -0.2188939 -0.3535777 -0.2495625 @ -0.000020825 0.000009123 -0.000001263 -0.000007948 -0.000011083 -0.000024294 0.000018876 -0.000001130 0.000020691 0.000001717 0.000006844 0.000012431 0.000017631 -0.000047715 -0.000005904 -0.000002138 -0.000006702 -0.000007746 -0.000003031 -0.000001102 0.000002769 0.000000602 -0.000002579 -0.000006198 0.000002622 -0.000003460 -0.000006688 0.000002861 0.000005202 0.000002485 -0.000005665 0.000003013 0.000016579 -0.000007579 -0.000013868 -0.000002779 -0.000001848 -0.000004676 0.000005291 -0.000006420 0.000036929 -0.000027090 -0.000000282 0.000006025 0.000017283 -0.000008590 0.000014907 -0.000002101 0.000009539 -0.000001797 -0.000009051 0.000017174 0.000012061 0.000036250 -0.000000016 -0.000014286 -0.000015772 0.000001984 -0.000003640 -0.000002876 0.000001866 -0.000001440 -0.000000646 -0.000002595 0.000001805 -0.000003867 0.000000087 -0.000003758 -0.000005924 0.000000471 0.000001763 0.000003790 -0.000003161 0.000005567 0.000005021 -0.000002547 0.000002105 -0.000010231 -0.000003147 0.000002071 -0.000006542 0.000003715 -0.000000328 0.000004550 0.000002975 -0.000000363 0.000003722 0.000003439 -0.000002007 -0.000009004 0.000004946 -0.000001564 -0.000008921 -0.000003943 0.000006160 0.000011088 -0.000001600 0.000005486 0.000007580 0.000001556 0.000000806 0.000012557 0.000001323 0.000000933 0.000013266 -0.000002288 0.000003227 0.000014742 0.000000705 -0.000002229 -0.000009874 -0.000000942 -0.000000590 -0.000018340 -0.000009525 0.000000289 -0.000004983 248.15009999999984 AuxInfo=1/0/N:15,13,11,9,7,8,10,12,17,16,14,19,18,6,5,3,4,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:39OO1OO1NN2CCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s7;s7;s8;s9;s10;s11;s5s6s12;s13;s5;s6s16;s1s2;s3s4s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000050934 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15009999999984 0 1 AuxInfo=1/0/N:15,13,11,9,7,8,10,12,17,16,14,19,18,6,5,3,4,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:39OO1OO1NN2CCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s7;s7;s8;s9;s10;s11;s5s6s12;s13;s5;s6s16;s1s2;s3s4s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20580.inp" -scrdir="/scratch/" chk=000050934-Freq.chk nprocshared=4 mem=7GB #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 000050934 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000243 0.000058 0.080853 0.027501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.418388e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.6490414720 230 536 230 72 72 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 0 248.15009999999984 AuxInfo=1/0/N:15,13,11,9,7,8,10,12,17,16,14,19,18,6,5,3,4,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:39OO1OO1NN2CCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s7;s7;s8;s9;s10;s11;s5s6s12;s13;s5;s6s16;s1s2;s3s4s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368015 0.000000 3.633624 2.739227 0.000000 2.771835 3.594093 2.313195 0.000000 1.449936 2.745469 4.803002 4.217236 0.000000 3.617569 4.319337 6.748100 6.325818 2.216716 0.000000 4.689246 5.555757 5.834109 4.898851 5.107589 5.761539 0.000000 4.669012 5.872985 6.700066 5.590644 4.708015 4.904711 1.550592 0.000000 4.407203 5.551950 5.244758 3.895840 5.203604 6.355589 1.546587 2.602322 0.000000 3.497595 4.970815 6.206734 5.052968 3.303782 3.529827 2.618464 1.548940 3.223190 0.000000 5.193748 5.889116 4.913743 3.908266 6.193005 7.534341 2.581123 3.978822 1.546006 4.658807 0.000000 3.082318 3.910683 5.655851 5.064637 2.561492 2.562651 3.228465 2.588455 4.012018 1.556780 5.177137 0.000000 5.580911 6.434000 4.935704 3.630083 6.788682 8.408580 3.964236 5.182769 2.581090 5.650059 1.545711 6.259535 0.000000 2.533634 3.455825 5.632884 5.106385 1.401251 1.348668 4.581557 3.924169 5.074754 2.546854 6.207111 1.497164 7.072452 0.000000 6.727427 7.195364 5.249494 4.458016 7.993796 9.674186 5.156544 6.520632 3.959702 7.058404 2.575425 7.512444 1.543896 8.326333 0.000000 2.514802 3.427114 5.632622 5.179207 1.403719 2.307638 6.487605 5.970236 6.565129 4.487218 7.553942 3.745647 8.052143 2.311345 9.236876 0.000000 3.597150 4.295056 6.744875 6.358551 2.191805 1.410884 6.782114 6.026122 7.136262 4.547653 8.248975 3.693847 8.929468 2.225366 10.166639 1.391611 0.000000 1.405818 1.244337 2.417409 2.484033 2.388263 4.381072 4.961413 5.295634 4.693057 4.375617 5.101297 3.669469 5.493403 3.309504 6.381439 3.304287 4.369666 0.000000 2.426328 2.467443 1.383633 1.236686 3.755373 5.824843 5.044970 5.722285 4.371839 5.089779 4.386137 4.721134 4.431290 4.653331 5.131592 4.682503 5.834610 1.553161 0.000000 4.387575 4.802112 5.208046 4.701548 4.774802 5.444571 1.110444 2.197615 2.183003 2.878032 2.816489 2.908932 4.259026 4.247672 5.280997 6.161244 6.459274 4.400028 4.585697 0.000000 5.787946 6.516875 6.639362 5.799649 6.191049 6.702531 1.109399 2.172698 2.171533 3.545127 2.783237 4.160695 4.227904 5.583308 5.245937 7.566233 7.795367 5.983685 5.972114 1.767169 0.000000 5.317138 6.780954 7.437654 6.058673 5.410628 5.615260 2.173177 1.108937 2.813446 2.170372 4.239390 3.523366 5.273900 4.709369 6.670225 6.609034 6.675264 6.080205 6.383105 3.099900 2.515600 0.000000 5.398052 6.333674 7.390025 6.518105 5.218975 4.988321 2.184611 1.109752 3.540203 2.176613 4.758157 2.787446 6.087556 4.196429 7.331453 6.416526 6.257254 5.943665 6.510462 2.553777 2.441167 1.775337 0.000000 3.396188 4.771529 4.555978 2.984615 4.311724 5.712076 2.196358 2.874316 1.108898 2.917218 2.172221 3.610717 2.793777 4.406993 4.232278 5.634566 6.331815 3.789854 3.505463 2.552487 3.099283 3.183759 3.901894 0.000000 5.074163 6.497729 6.169486 4.550730 5.824451 6.889213 2.177345 2.811250 1.110407 3.537258 2.179843 4.647738 2.809712 5.678019 4.249958 7.125731 7.663010 5.556915 5.211915 3.095222 2.531138 2.566267 3.784671 1.773339 0.000000 4.135393 5.740658 7.171077 5.933181 3.659621 3.388846 3.551281 2.183472 4.159274 1.106786 5.654305 2.171313 6.583584 2.784482 8.037248 4.595657 4.418032 5.180360 6.001995 3.905121 4.346670 2.436410 2.536709 3.866490 4.265439 0.000000 2.876689 4.724554 5.664630 4.211412 3.032563 3.870297 2.846267 2.190677 2.874774 1.106567 4.303223 2.192122 5.037066 2.767723 6.497754 4.231046 4.597136 3.895826 4.429210 3.182081 3.871652 2.549235 3.097118 2.266172 3.131470 1.773830 0.000000 6.206636 6.811625 5.870627 5.011061 7.109584 8.264994 2.806698 4.246318 2.182854 5.223847 1.110794 5.795222 2.182943 6.971102 2.806634 8.493745 9.091415 6.109366 5.445259 3.136236 2.549183 4.408491 4.864783 3.091358 2.537526 6.168758 5.032305 0.000000 4.927152 5.186794 4.145676 3.653383 5.928135 7.304063 2.815814 4.281160 2.183267 4.818305 1.111353 4.993210 2.178865 5.973440 2.797816 7.282223 7.993935 4.559101 3.846113 2.594458 3.109225 4.788763 4.947841 2.533010 3.097793 5.892402 4.539531 1.775694 0.000000 4.120691 4.627338 6.522526 6.114159 3.406721 2.678657 3.648273 2.855611 4.729828 2.190128 5.867169 1.103929 7.084240 2.103489 8.293003 4.397200 4.018016 4.599301 5.701619 3.285146 4.380701 3.800849 2.604838 4.516611 5.330632 2.490341 3.100161 6.336230 5.658451 0.000000 2.930579 3.289727 4.804058 4.487017 2.813553 3.334450 2.862695 2.799423 3.598312 2.195442 4.507081 1.107028 5.636806 2.146533 6.759239 4.117004 4.306723 3.111061 4.025286 2.226200 3.795915 3.841811 3.066382 3.235368 4.443787 3.091097 2.584354 5.146954 4.140074 1.777932 0.000000 6.122676 7.266457 5.909895 4.327424 7.276558 8.819280 4.248277 5.289529 2.808580 5.834721 2.177204 6.684479 1.109564 7.517446 2.182089 8.516803 9.356799 6.248583 5.263217 4.789162 4.420618 5.145194 6.231246 3.117951 2.580011 6.651153 5.188352 2.533893 3.092675 7.497939 6.210101 0.000000 4.813442 5.765642 4.200033 2.635506 6.119141 7.916884 4.247598 5.309425 2.802512 5.465568 2.175942 5.993779 1.108066 6.594067 2.180726 7.301056 8.285883 4.738151 3.580170 4.446897 4.760232 5.466652 6.288404 2.557411 3.126834 6.386402 4.702800 3.093922 2.530948 6.926054 5.397120 1.776990 0.000000 6.538317 6.650246 4.544111 4.238323 7.808938 9.521153 5.318654 6.746019 4.282840 7.195278 2.845708 7.418922 2.197203 8.179287 1.106558 9.030758 9.980203 5.971489 4.686063 5.208926 5.470408 7.066112 7.495982 4.454229 4.814623 8.235637 6.681620 3.175201 2.614528 8.182177 6.554048 3.107892 2.541222 0.000000 7.562563 7.992747 6.166888 5.464309 8.752657 10.288586 5.315933 6.729050 4.286747 7.481824 2.843191 7.989425 2.201167 8.945121 1.106925 10.047535 10.892629 7.236235 6.078669 5.500635 5.170452 6.819276 7.444936 4.802096 4.479034 8.445264 7.036370 2.621284 3.157924 8.672005 7.239626 2.552960 3.109448 1.787432 0.000000 7.229137 7.791355 5.651055 4.742546 8.567600 10.366918 6.095443 7.376476 4.777583 7.816141 3.537949 8.324341 2.202577 9.028365 1.105575 9.736875 10.752296 6.913208 5.546438 6.270479 6.235406 7.449638 8.250527 4.917939 4.935581 8.753902 7.147197 3.821422 3.815260 9.167853 7.612613 2.527402 2.529609 1.785465 1.787858 0.000000 2.804363 3.639300 5.566391 5.136351 2.187519 3.379485 7.221951 6.815728 7.108275 5.348481 7.993214 4.706282 8.308947 3.337257 9.430030 1.085269 2.284999 3.461662 4.670161 6.903749 8.320948 7.407004 7.352759 6.098663 7.653825 5.494046 4.925537 8.996504 7.712336 5.431614 4.962621 8.782032 7.453675 9.202460 10.317737 9.824982 0.000000 4.631179 5.193619 7.693740 7.370090 3.259474 2.178638 7.806899 6.970807 8.198697 5.500617 9.331932 4.669978 10.006417 3.249587 11.246531 2.234017 1.086883 5.361880 6.831091 7.489827 8.798254 7.582076 7.127712 7.400635 8.693310 5.237860 5.594485 10.165504 9.076932 4.849803 5.325513 10.416610 9.348636 11.054545 11.978475 11.817910 2.822549 0.000000 3.728975 2.183856 1.000100 3.122895 4.661764 6.439541 6.105127 6.890225 5.750842 6.328959 5.513863 5.540977 5.740868 5.427603 6.068283 5.400483 6.421466 2.348017 1.976158 5.343242 6.916188 7.729184 7.463687 5.083704 6.739817 7.268174 5.920401 6.420507 4.652884 6.307775 4.671014 6.731900 5.071989 5.308110 6.918046 6.548589 5.374141 7.320841 0.000000 C13H20N2O4 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 0 248.15009999999984 AuxInfo=1/0/N:15,13,11,9,7,8,10,12,17,16,14,19,18,6,5,3,4,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:39OO1OO1NN2CCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s7;s7;s8;s9;s10;s11;s5s6s12;s13;s5;s6s16;s1s2;s3s4s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4724124 0.2332648 0.1700805 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= 11935 NPrTT= 60490 LenC2= 10543 LenP2D= 33343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.73D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -915.990992811776 -915.903366356903 0.087626454873 -916.041762658846 -0.138396301943 -913.719830069171 2.321932589676 -916.328144901831 -2.608314832661 -916.235638596655 0.092506305176 -916.463383987601 -0.227745390946 -916.548821069066 -0.085437081465 -916.551836318189 -0.003015249123 -916.552979989888 -0.001143671699 -916.553158444183 -0.000178454295 -916.553224534627 -0.000066090445 -916.553227925274 -0.000003390646 -916.553417866186 -0.000189940912 -916.553415720000 0.000002146186 -916.553418470386 -0.000002750386 -916.553418524481 -0.000000054095 -916.553418558729 -0.000000034248 -916.553418579137 -0.000000020408 -916.553418580380 -0.000000001243 -916.553418580563 -0.000000000182 -916.553418580567 -0.000000000005 -916.553418581 22 9.122722908177e+02 -5.084137904053e+03 1.782663153183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037443. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 2.67D+02 6.37D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.17D+02 2.21D+00. 117 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 4.90D-01 6.73D-02. 117 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.27D-04 1.34D-03. 64 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 3.35D-08 1.42D-05. 9 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 2.44D-12 2.10D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 8.03D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 544 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.588 13.097 165.900 -0.369 0.010 129.054 321.282 24.117 284.254 21.725 -8.122 269.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3151.700S 2017-05-16T09:57:01.000+02:00 -18.90538 -18.85141 -18.84264 -18.81405 -14.12657 -14.00517 -10.10010 -10.08964 -9.98272 -9.95645 -9.93577 -9.91959 -9.90065 -9.89461 -9.89019 -9.88342 -9.88158 -9.87719 -9.87101 -1.10284 -1.05889 -1.02758 -0.99128 -0.94226 -0.80715 -0.74746 -0.72231 -0.70082 -0.68446 -0.66565 -0.63275 -0.61192 -0.58960 -0.57197 -0.57061 -0.54663 -0.50993 -0.50594 -0.50122 -0.48834 -0.47422 -0.45178 -0.43514 -0.42851 -0.42521 -0.41807 -0.41355 -0.40636 -0.39305 -0.38678 -0.37494 -0.36756 -0.36734 -0.36620 -0.34718 -0.34328 -0.33422 -0.33285 -0.32960 -0.31637 -0.31571 -0.30081 -0.29994 -0.28427 -0.27657 -0.27275 -0.27116 -0.26588 -0.25993 -0.25877 -0.23238 -0.22005 -0.15853 -0.05995 -0.03790 -0.03604 0.00169 0.01284 0.05035 0.06976 0.08219 0.08681 0.09233 0.10221 0.10754 0.11771 0.11998 0.12977 0.13216 0.13602 0.13963 0.14718 0.15025 0.15567 0.15644 0.16037 0.17135 0.17382 0.17887 0.18755 0.19018 0.19103 0.19634 0.20640 0.20974 0.21474 0.22204 0.22831 0.23298 0.23629 0.24180 0.24829 0.25297 0.26118 0.26908 0.27474 0.28062 0.28796 0.29518 0.29843 0.30681 0.30915 0.31468 0.32021 0.33438 0.33827 0.34535 0.35348 0.35618 0.36296 0.36856 0.37546 0.38280 0.40302 0.40654 0.40900 0.41820 0.42311 0.42503 0.44027 0.44872 0.45901 0.46438 0.48008 0.48866 0.49340 0.50025 0.50522 0.51928 0.53297 0.54281 0.55616 0.56369 0.57488 0.58722 0.59646 0.60893 0.63176 0.64501 0.64858 0.68618 0.69251 0.70700 0.72772 0.73825 0.75657 0.76900 0.79187 0.81227 0.82869 0.83586 0.85252 0.87148 0.88846 0.89863 0.90303 0.92173 0.92495 0.94034 0.95584 0.98055 1.00006 1.01367 1.03071 1.03488 1.05781 1.06149 1.07754 1.08639 1.09420 1.11343 1.12415 1.14945 1.16536 1.17480 1.18830 1.22104 1.23183 1.25031 1.26097 1.29283 1.31232 1.34000 1.37314 1.42231 1.47870 1.50225 1.54218 1.60868 1.68813 1.73656 22.22656 22.39731 22.42514 22.44699 22.50859 22.57084 22.61100 22.61176 22.65317 22.66465 22.66944 22.68121 22.69135 31.39460 31.52531 41.41106 41.44919 41.45455 41.50810 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.165510 -0.178995 -0.367400 -0.156137 -0.151890 -0.075810 -0.387063 -0.394467 -0.381480 -0.390551 -0.342848 -0.496093 -0.363247 0.246303 -0.697371 -0.178541 -0.298091 0.136955 0.197902 0.187419 0.198066 0.206297 0.196983 0.207774 0.191535 0.224014 0.220668 0.182491 0.177376 0.249317 0.225449 0.188923 0.228953 0.211305 0.203961 0.215996 0.270930 0.258501 0.398377 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 O O O O N N C C C C C C C C C C C C C -0.165510 -0.178995 0.030976 -0.156137 -0.151890 -0.075810 -0.001579 0.008813 0.017829 0.054131 0.017018 -0.021327 0.054628 0.246303 -0.066109 0.092389 -0.039589 0.136955 0.197902 0.00000 1.89920609e-01 -3.64108659e-01 2.57610133e-01 2.08587975e+02 1.30974833e+01 1.65900225e+02 -3.69338447e-01 1.00203456e-02 1.29053561e+02 -14.2242 -0.0004 -0.0003 0.0005 6.7669 8.7866 12.4292 15.1819 33.1055 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 10.3027 14.5849 32.7811 41.0372 62.6353 66.2106 71.2565 82.0887 94.0859 98.5825 117.1832 127.1251 179.8487 194.4497 207.4766 228.6913 236.0067 286.5279 310.5823 329.9989 347.4100 365.7671 404.0134 412.0974 465.6036 484.4549 489.8732 594.6354 612.9850 623.5165 662.7565 695.4678 701.5241 714.2465 730.2789 736.9440 747.2571 759.2396 804.5287 805.4254 835.9568 852.3207 869.8806 873.0663 901.0937 945.6716 966.2360 1001.3830 1012.1201 1026.6127 1036.2665 1043.8049 1068.0169 1085.1094 1100.0144 1106.7213 1116.2293 1123.7834 1144.9674 1161.2716 1196.0469 1210.1487 1224.3317 1231.0583 1248.9998 1261.6861 1276.6899 1284.6868 1292.8240 1297.8468 1315.2789 1322.4322 1342.7210 1347.2657 1347.3784 1353.8982 1357.3764 1389.1730 1457.2265 1460.8328 1464.7926 1465.8390 1468.9487 1475.0406 1477.8260 1478.0966 1483.6574 1490.9826 1516.6825 1639.6180 1704.2157 2945.6965 2953.5724 2962.0953 2964.9480 2969.9999 2971.0776 2985.6286 2989.4735 2996.1533 3000.1817 3019.1518 3025.1414 3037.1791 3043.3150 3066.4928 3070.1147 3076.9776 3234.8600 3268.1393 3439.2816 4.8317 5.6726 3.8576 5.3857 4.7113 3.2784 7.2486 4.3047 2.3477 3.8730 2.5029 1.9463 7.0719 2.3284 2.7570 1.2038 3.8699 4.4839 2.3151 5.3995 4.2635 4.8793 4.5748 2.6931 8.0456 9.3929 2.4504 3.8399 6.3323 1.1376 5.4100 2.7927 1.6527 1.2004 1.1357 4.2622 8.9147 1.2503 11.8482 1.4261 1.3934 1.7612 2.2529 4.1866 1.8969 1.4773 2.0081 2.3871 1.9346 2.4668 5.0033 2.7259 2.1589 2.1468 2.3667 2.3890 1.7647 2.5041 1.9957 1.9821 1.6024 2.1275 1.7596 1.4289 1.3061 1.3486 1.3182 1.0870 1.1535 1.2427 1.3773 2.5677 1.4722 1.4180 2.0098 1.5587 1.5206 1.2162 1.1398 1.1143 1.0966 3.1465 1.0792 1.0543 1.0884 1.0546 1.0837 1.0962 8.6469 12.8080 9.9185 1.0591 1.0609 1.0599 1.0627 1.0380 1.0604 1.0918 1.0647 1.0672 1.0945 1.0984 1.1003 1.1033 1.1002 1.1008 1.0991 1.0994 1.0925 1.1088 1.0647 0.0003 0.0007 0.0024 0.0053 0.0109 0.0085 0.0217 0.0171 0.0122 0.0222 0.0203 0.0185 0.1348 0.0519 0.0699 0.0371 0.1270 0.2169 0.1316 0.3464 0.3032 0.3846 0.4400 0.2695 1.0276 1.2988 0.3465 0.8000 1.4019 0.2606 1.4001 0.7958 0.4792 0.3608 0.3569 1.3638 2.9329 0.4246 4.5184 0.5451 0.5737 0.7538 1.0044 1.8802 0.9075 0.7784 1.1046 1.4104 1.1676 1.5318 3.1656 1.7498 1.4509 1.4893 1.6873 1.7241 1.2955 1.8632 1.5415 1.5749 1.3505 1.8357 1.5540 1.2758 1.2005 1.2648 1.2659 1.0570 1.1359 1.2333 1.4039 2.6457 1.5638 1.5165 2.1498 1.6834 1.6507 1.3828 1.4261 1.4011 1.3863 3.9834 1.3720 1.3515 1.4005 1.3575 1.4054 1.4358 11.7193 20.2870 16.9724 5.4144 5.4526 5.4793 5.5040 5.3944 5.5149 5.7341 5.6060 5.6446 5.8045 5.8989 5.9328 5.9965 6.0038 6.0985 6.1037 6.1329 6.7359 6.9777 7.4204 0.6051 0.3330 0.0348 1.5729 0.2124 0.2667 1.2509 4.3560 0.2423 1.1298 0.6850 0.1392 9.8026 0.8525 0.8358 0.1171 1.8491 2.1806 1.6815 24.5382 11.4640 7.4333 7.9063 0.6798 29.0624 16.2621 1.3016 1.4609 6.8928 131.3332 2.0546 49.8569 30.8002 15.0680 6.4204 25.2701 1.8361 0.6331 1.9585 5.2571 7.8048 2.6128 1.6311 5.1764 3.2135 8.4677 1.5639 92.7683 10.7160 83.3834 231.9027 16.9297 9.1837 16.6575 19.7678 6.5900 2.0259 6.9903 6.9957 4.2940 3.3221 70.0741 235.6412 3.4732 2.2149 5.0047 3.8288 0.2095 0.6731 4.1678 1.8433 5.6541 0.5341 4.4941 2.8982 0.5953 1.0887 12.5516 3.4937 10.3679 0.3979 0.1428 1.3503 0.9112 15.4685 13.7635 3.0366 24.9733 27.1882 140.5888 182.4216 11.4416 7.2618 29.6885 36.0918 72.6548 45.6823 9.0142 2.1167 35.0580 7.3118 29.3419 24.1036 132.3106 26.0139 99.1377 54.9327 29.4434 5.3336 1.1648 62.0931 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.01 -0.02 -0.10 0.18 0.08 -0.10 0.19 0.12 -0.01 -0.02 -0.02 -0.01 -0.01 -0.05 0.03 -0.04 -0.07 0.02 -0.10 0.08 0.01 -0.04 0.14 0.03 -0.03 0.02 0.03 0.02 0.08 0.06 -0.11 -0.03 0.06 -0.02 0.03 0.06 -0.04 -0.09 0.03 -0.02 -0.03 0.11 -0.14 -0.14 -0.04 -0.01 -0.10 -0.01 -0.03 -0.12 -0.06 0.10 0.04 -0.06 0.08 0.04 0.04 -0.16 0.03 0.02 -0.14 0.14 0.00 0.01 0.18 0.00 -0.08 0.18 0.04 0.03 -0.05 0.00 0.03 0.08 0.01 0.06 0.10 0.03 0.05 0.05 0.05 -0.17 0.06 0.09 -0.18 -0.09 0.09 -0.04 0.03 0.07 -0.02 0.04 0.02 0.03 -0.02 0.08 0.03 -0.18 0.15 -0.21 -0.22 0.09 -0.21 -0.04 0.11 -0.08 -0.18 -0.07 0.00 -0.13 -0.01 -0.05 -0.15 -0.13 0.25 0.16 -0.06 0.00 0.05 0.14 -0.12 -0.03 0.12 -0.14 0.12 -0.07 -0.03 0.22 -0.05 0.01 -0.02 -0.03 0.02 -0.09 -0.01 0.00 0.05 0.00 0.04 0.12 0.03 0.04 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