Gaussian 09 GINC-KIMIK2030 CBGUSER 000151086 EM64L-G09RevD.01 2-Sep-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 250.18739999999985 0 1 AuxInfo=1/0/N:14,19,20,17,18,9,8,6,13,11,7,12,4,16,5,10,15,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37OONCC3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s7;s3;s1s10;s2s13s15;s11;s12;s17;s18s19;s4;s6;s6;s8;s8;s9;s9;s13;s14;s14;s14;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15133.inp" -scrdir="/scratch/" chk=000151086.chk nprocshared=4 mem=7GB #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 000151086 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 16 16 14 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 17 17 18 18 19 19 20 15 36 16 37 4 8 14 5 6 21 7 10 11 22 23 9 13 9 24 25 26 27 12 15 12 17 18 16 28 29 30 31 16 19 32 20 33 20 34 35 1.3669 0.9728 1.3635 0.9726 1.4862 1.4718 1.4667 1.5324 1.5457 1.1011 1.4087 1.4183 1.5124 1.0954 1.0981 1.5033 1.398 1.5257 1.0973 1.0986 1.0976 1.0967 1.4809 1.4066 1.4118 1.4033 1.4064 1.3893 1.0877 1.0937 1.0958 1.0965 1.3954 1.3913 1.0871 1.3981 1.084 1.39 1.0857 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 15 16 4 4 8 3 3 3 5 5 6 4 4 7 4 4 4 11 11 22 5 5 9 3 3 3 9 9 24 7 7 7 8 8 26 5 5 12 6 6 12 10 10 11 7 7 16 3 3 3 29 29 30 1 1 10 2 2 13 11 11 19 12 12 20 17 17 20 18 18 19 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 36 37 8 14 14 5 6 21 6 21 21 7 10 10 11 22 23 22 23 23 9 13 13 9 24 25 24 25 25 8 26 27 26 27 27 12 15 15 12 17 17 11 18 18 16 28 28 29 30 31 30 31 31 10 16 16 13 15 15 19 32 32 20 33 33 20 34 34 19 35 35 109.3093 109.1571 109.8629 112.261 109.0126 112.9439 111.4866 108.8318 108.7676 105.8524 108.7341 120.0799 119.4173 120.4344 111.4231 110.1821 110.8892 108.2834 108.2876 107.6526 120.6614 119.9044 119.3552 110.131 110.66 110.8044 107.6553 110.4265 107.0733 112.6191 108.1864 109.8979 109.6054 108.7234 107.6906 119.4813 117.9997 122.4986 119.5132 119.7385 120.7182 119.0007 123.3006 117.6986 120.1799 119.61 120.2087 111.4867 112.1756 110.5807 108.8326 105.3824 108.1007 123.0314 115.4534 121.3397 119.0103 120.854 120.1269 120.3542 120.4379 119.207 121.2827 122.7993 115.8331 119.7045 120.1375 120.1571 120.2111 119.8632 119.9234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 36 36 37 37 8 8 8 14 14 14 4 4 4 14 14 14 4 4 4 8 8 8 3 3 6 6 21 21 3 3 3 5 5 5 21 21 21 4 4 10 10 4 4 7 7 4 4 22 22 23 23 5 5 5 13 13 13 5 5 9 9 3 3 3 24 24 24 25 25 25 5 5 15 15 5 5 12 12 6 6 17 17 6 6 12 12 10 10 11 11 7 7 28 28 1 1 10 10 11 11 32 32 12 12 33 33 17 17 34 34 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 15 15 16 16 4 4 4 4 4 4 8 8 8 8 8 8 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 10 16 13 15 5 6 21 5 6 21 9 24 25 9 24 25 29 30 31 29 30 31 7 10 7 10 7 10 11 22 23 11 22 23 11 22 23 9 13 9 13 12 15 12 15 12 17 12 17 12 17 8 26 27 8 26 27 16 28 16 28 7 26 27 7 26 27 7 26 27 11 18 11 18 1 16 1 16 10 18 10 18 19 32 19 32 20 33 20 33 2 15 2 15 2 13 2 13 20 34 20 34 19 35 19 35 18 35 18 35 -178.729 -3.492 -0.7619 -179.684 50.8539 173.6806 -66.3898 172.3309 -64.8424 55.0872 -66.6362 174.4533 55.8379 169.9617 51.0511 -67.5643 66.9698 -55.379 -176.1378 -171.0677 66.5835 -54.1753 -20.3226 162.6717 -144.6505 38.3437 98.6627 -78.343 -178.2269 61.5567 -57.5275 -53.0412 -173.2577 67.6582 61.7858 -58.4306 -177.5148 4.8261 -178.427 -178.199 -1.452 -3.2994 178.304 179.7057 1.3091 36.2851 -145.697 157.614 -24.3681 -85.9278 92.09 -19.1977 102.1004 -140.5725 164.0377 -74.6643 42.6629 0.9354 -178.6281 177.725 -1.8386 49.7212 -70.765 171.7622 170.4531 49.9669 -67.5059 -72.9753 166.5385 49.0657 -17.8203 162.0592 160.5011 -19.6195 174.2822 -0.6817 -4.0628 -179.0267 0.0152 -179.871 -177.9828 2.131 -179.6129 0.7333 -1.6194 178.7269 178.7852 -4.7051 -1.3339 175.1757 -179.2345 -0.3043 0.3264 179.2566 3.7714 -175.1387 179.0963 0.1861 0.2333 -179.4114 179.8912 0.2465 0.0012 179.446 -176.7395 2.7053 0.57 -178.8745 -179.7853 0.7702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 61197 LenC2= 10849 LenP2D= 35701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.86D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00533 0.00820 0.01026 0.01170 0.01324 0.01433 0.01520 0.01716 0.01745 0.01808 0.01914 0.02061 0.02076 0.02099 0.02123 0.02150 0.02161 0.02172 0.02188 0.02203 0.02211 0.02215 0.02292 0.03310 0.03913 0.04279 0.04597 0.05223 0.05612 0.05799 0.06171 0.06507 0.07015 0.07455 0.08519 0.08861 0.08961 0.09175 0.09523 0.11485 0.15020 0.15498 0.15860 0.15950 0.15999 0.16000 0.16002 0.16011 0.16033 0.16079 0.16328 0.18195 0.18558 0.21048 0.21157 0.21968 0.22665 0.22817 0.23658 0.24460 0.24680 0.24931 0.25444 0.26688 0.26916 0.28966 0.29368 0.30790 0.31445 0.33249 0.33605 0.33883 0.33892 0.33952 0.34003 0.34044 0.34093 0.34126 0.34283 0.34606 0.35130 0.35204 0.35246 0.35263 0.35723 0.35951 0.36709 0.36852 0.38435 0.40172 0.41311 0.42697 0.44628 0.45057 0.45190 0.45657 0.46018 0.47017 0.50132 0.50760 0.52522 0.53295 0.54546 0.55887 RFO step: Lambda=-8.51340196D-08. 1 2 0.00067576 0.00000071 0.00000068 0.00000016 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 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.65337 1.88108 2.68159 1.86316 2.81271 2.80317 2.79437 2.90219 2.92027 2.12979 2.67169 2.72016 2.86827 2.08478 2.09567 2.87225 2.67980 2.89855 2.08901 2.11887 2.09355 2.09292 2.81466 2.68263 2.70357 2.66778 2.68894 2.64222 2.07468 2.08310 2.11659 2.08639 2.68047 2.67040 2.07309 2.66601 2.06138 2.67018 2.07098 2.07086 1.87895 1.95421 1.94271 1.96338 1.94052 1.96639 1.95518 1.91052 1.88616 1.87181 1.86944 2.11636 2.04979 2.11695 1.91039 1.94111 1.88386 1.91120 1.94176 1.87548 2.10494 2.09120 2.08702 1.91309 1.88996 1.94882 1.91936 1.91815 1.87386 1.93924 1.91518 1.92460 1.89185 1.91888 1.87260 2.08433 2.05402 2.14460 2.07440 2.11462 2.09415 2.06163 2.15308 2.06847 2.08301 2.09163 2.10855 1.93638 1.97355 1.90316 1.88611 1.87457 1.88691 2.13415 2.04769 2.10111 2.18548 1.97767 2.12003 2.11183 2.07832 2.09303 2.11065 2.08157 2.09091 2.08191 2.09867 2.10258 2.09931 2.08682 2.09705 -3.07480 0.04312 0.03300 -3.10617 0.80665 2.93782 -1.27438 2.99780 -1.15421 0.91678 -1.17395 3.01528 0.95584 2.90542 0.81147 -1.24798 1.11685 -1.00552 -3.10516 -2.97399 1.18683 -0.91281 -0.23940 2.91657 -2.40906 0.74691 1.86398 -1.26323 3.06646 0.95234 -1.10086 -1.04037 3.12869 1.07549 0.97133 -1.14279 3.08719 0.02820 -3.12039 -3.12833 0.00627 -0.04852 3.11601 3.10745 -0.01120 0.69223 -2.44326 2.82437 -0.31113 -1.38822 1.75947 -0.36291 1.72900 -2.49511 2.78566 -1.40562 0.65346 -0.00154 3.13840 3.13314 -0.01012 0.91677 -1.18896 3.05229 2.99267 0.88694 -1.15500 -1.23125 2.94620 0.90427 -0.36671 2.77847 2.75070 -0.38731 3.12882 0.01160 0.01101 -3.10621 0.01819 -3.12681 -3.12942 0.00876 3.13344 -0.00546 -0.00198 -3.14089 3.13180 0.00197 -0.00619 -3.13603 -3.13691 0.00207 0.00635 -3.13784 0.01353 -3.12574 3.13193 -0.00735 -0.00752 -3.14144 3.13136 -0.00255 -0.00326 3.14027 3.12651 -0.01314 0.01012 -3.13342 -3.13917 0.00048 0.00009 0.00008 0.00006 -0.00002 0.00005 0.00002 0.00004 -0.00002 -0.00003 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -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 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 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-0.00002 -0.00006 -0.00006 -0.00007 0.00006 0.00006 0.00005 0.00007 0.00004 0.00008 0.00009 0.00007 0.00008 0.00009 0.00007 0.00007 0.00026 -0.00001 0.00019 -0.00003 0.00004 0.00004 0.00011 0.00001 -0.00018 0.00006 -0.00013 0.00010 0.00003 0.00005 -0.00002 -0.00004 -0.00017 0.00016 0.00003 -0.00016 0.00009 -0.00015 0.00010 0.00020 -0.00002 0.00014 -0.00008 0.00000 0.00001 0.00007 0.00007 -0.00011 -0.00005 0.00002 0.00008 0.00003 -0.00004 0.00002 -0.00004 0.00019 0.00017 0.00010 -0.00002 0.00023 0.00006 0.00017 -0.00008 -0.00010 0.00001 -0.00002 0.00001 -0.00007 -0.00002 0.00002 -0.00004 -0.00003 -0.00007 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00004 -0.00006 -0.00003 -0.00008 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00007 0.00000 -0.00002 -0.00002 0.00000 -0.00005 -0.00001 -0.00001 -0.00004 -0.00039 0.00002 -0.00008 -0.00005 0.00002 -0.00007 0.00016 0.00003 -0.00003 0.00000 0.00004 0.00006 -0.00007 0.00000 0.00004 -0.00008 0.00002 0.00005 -0.00006 0.00003 -0.00008 -0.00005 0.00006 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00005 -0.00009 0.00005 -0.00005 -0.00001 0.00008 -0.00006 -0.00003 -0.00006 0.00008 -0.00002 -0.00006 0.00009 -0.00003 -0.00004 -0.00012 -0.00008 0.00002 0.00019 0.00004 0.00006 -0.00007 0.00000 0.00015 -0.00020 0.00005 0.00004 -0.00006 0.00003 0.00000 -0.00017 0.00016 -0.00003 0.00001 0.00002 0.00003 -0.00006 0.00003 0.00013 0.00013 0.00293 0.00257 -0.00020 -0.00021 -0.00009 -0.00075 -0.00076 -0.00065 0.00013 0.00009 0.00018 0.00049 0.00044 0.00054 -0.00173 -0.00165 -0.00157 -0.00208 -0.00200 -0.00192 0.00006 0.00012 0.00013 0.00019 -0.00004 0.00002 0.00010 0.00003 0.00013 0.00009 0.00002 0.00012 0.00010 0.00003 0.00013 0.00012 0.00022 0.00006 0.00016 -0.00033 -0.00018 -0.00027 -0.00012 -0.00021 -0.00023 -0.00010 -0.00012 -0.00017 -0.00019 -0.00018 -0.00013 -0.00024 -0.00028 -0.00023 -0.00035 -0.00017 -0.00025 -0.00006 -0.00014 0.00009 0.00005 0.00012 0.00004 0.00001 0.00007 0.00010 0.00006 0.00013 0.00023 0.00039 0.00007 0.00023 0.00009 0.00009 0.00024 0.00024 0.00006 -0.00010 0.00008 -0.00008 0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00003 0.00014 0.00020 -0.00025 0.00014 -0.00017 0.00022 0.00025 -0.00010 0.00025 -0.00010 0.00004 -0.00002 0.00002 -0.00004 -0.00011 -0.00014 -0.00017 -0.00020 0.00002 0.00005 0.00008 0.00011 2.65356 1.88125 2.68169 1.86314 2.81294 2.80323 2.79453 2.90210 2.92017 2.12981 2.67167 2.72017 2.86821 2.08476 2.09569 2.87221 2.67977 2.89847 2.08901 2.11888 2.09356 2.09293 2.81463 2.68264 2.70358 2.66779 2.68898 2.64216 2.07465 2.08302 2.11659 2.08638 2.68047 2.67037 2.07310 2.66595 2.06138 2.67016 2.07095 2.07086 1.87890 1.95420 1.94270 1.96334 1.94013 1.96641 1.95511 1.91047 1.88619 1.87175 1.86960 2.11638 2.04976 2.11695 1.91044 1.94117 1.88379 1.91120 1.94180 1.87540 2.10496 2.09125 2.08695 1.91312 1.88988 1.94877 1.91942 1.91820 1.87385 1.93924 1.91519 1.92460 1.89188 1.91894 1.87250 2.08438 2.05397 2.14459 2.07448 2.11456 2.09413 2.06157 2.15316 2.06845 2.08295 2.09171 2.10852 1.93634 1.97343 1.90308 1.88614 1.87476 1.88695 2.13421 2.04762 2.10111 2.18563 1.97748 2.12007 2.11187 2.07825 2.09306 2.11065 2.08141 2.09107 2.08187 2.09868 2.10261 2.09934 2.08676 2.09709 -3.07467 0.04326 0.03593 -3.10360 0.80645 2.93761 -1.27447 2.99705 -1.15497 0.91613 -1.17382 3.01537 0.95602 2.90591 0.81192 -1.24744 1.11512 -1.00717 -3.10673 -2.97606 1.18483 -0.91473 -0.23934 2.91669 -2.40893 0.74710 1.86395 -1.26321 3.06656 0.95236 -1.10074 -1.04028 3.12871 1.07561 0.97143 -1.14276 3.08732 0.02832 -3.12016 -3.12827 0.00643 -0.04885 3.11583 3.10718 -0.01132 0.69202 -2.44349 2.82426 -0.31125 -1.38840 1.75928 -0.36309 1.72887 -2.49535 2.78538 -1.40585 0.65311 -0.00170 3.13815 3.13307 -0.01026 0.91686 -1.18891 3.05240 2.99271 0.88695 -1.15493 -1.23115 2.94627 0.90439 -0.36648 2.77886 2.75077 -0.38707 3.12890 0.01168 0.01125 -3.10596 0.01825 -3.12690 -3.12935 0.00868 3.13345 -0.00543 -0.00199 -3.14088 3.13177 0.00200 -0.00605 -3.13583 -3.13717 0.00221 0.00618 -3.13762 0.01377 -3.12585 3.13217 -0.00745 -0.00748 -3.14145 3.13138 -0.00259 -0.00337 3.14013 3.12635 -0.01334 0.01014 -3.13338 -3.13909 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000014 0.004929 0.000676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.589127e-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 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 17 17 18 18 19 19 20 15 36 16 37 4 8 14 5 6 21 7 10 11 22 23 9 13 9 24 25 26 27 12 15 12 17 18 16 28 29 30 31 16 19 32 20 33 20 34 35 1.4041 0.9954 1.419 0.9859 1.4884 1.4834 1.4787 1.5358 1.5453 1.127 1.4138 1.4394 1.5178 1.1032 1.109 1.5199 1.4181 1.5338 1.1055 1.1213 1.1079 1.1075 1.4895 1.4196 1.4307 1.4117 1.4229 1.3982 1.0979 1.1023 1.1201 1.1041 1.4184 1.4131 1.097 1.4108 1.0908 1.413 1.0959 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 15 16 4 4 8 3 3 3 5 5 6 4 4 7 4 4 4 11 11 22 5 5 9 3 3 3 9 9 24 7 7 7 8 8 26 5 5 12 6 6 12 10 10 11 7 7 16 3 3 3 29 29 30 1 1 10 2 2 13 11 11 19 12 12 20 17 17 20 18 18 19 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 36 37 8 14 14 5 6 21 6 21 21 7 10 10 11 22 23 22 23 23 9 13 13 9 24 25 24 25 25 8 26 27 26 27 27 12 15 15 12 17 17 11 18 18 16 28 28 29 30 31 30 31 31 10 16 16 13 15 15 19 32 32 20 33 33 20 34 34 19 35 35 107.6557 111.968 111.309 112.4935 111.1835 112.6657 112.0238 109.4648 108.0691 107.2471 107.1112 121.2585 117.4442 121.292 109.4575 111.2171 107.937 109.5036 111.2546 107.457 120.6043 119.8171 119.5774 109.6121 108.2867 111.6592 109.9711 109.9017 107.3645 111.1101 109.7318 110.2716 108.3951 109.9439 107.2919 119.4233 117.6866 122.8762 118.8542 121.1587 119.9862 118.1229 123.3624 118.5143 119.3477 119.8413 120.8109 110.9462 113.076 109.0433 108.0664 107.405 108.112 122.2777 117.3237 120.3846 125.2189 113.3124 121.4686 120.999 119.0788 119.9221 120.9311 119.2654 119.8001 119.2844 120.2451 120.4691 120.2814 119.5662 120.1523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 36 36 37 37 8 8 8 14 14 14 4 4 4 14 14 14 4 4 4 8 8 8 3 3 6 6 21 21 3 3 3 5 5 5 21 21 21 4 4 10 10 4 4 7 7 4 4 22 22 23 23 5 5 5 13 13 13 5 5 9 9 3 3 3 24 24 24 25 25 25 5 5 15 15 5 5 12 12 6 6 17 17 6 6 12 12 10 10 11 11 7 7 28 28 1 1 10 10 11 11 32 32 12 12 33 33 17 17 34 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 15 15 16 16 4 4 4 4 4 4 8 8 8 8 8 8 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 10 16 13 15 5 6 21 5 6 21 9 24 25 9 24 25 29 30 31 29 30 31 7 10 7 10 7 10 11 22 23 11 22 23 11 22 23 9 13 9 13 12 15 12 15 12 17 12 17 12 17 8 26 27 8 26 27 16 28 16 28 7 26 27 7 26 27 7 26 27 11 18 11 18 1 16 1 16 10 18 10 18 19 32 19 32 20 33 20 33 2 15 2 15 2 13 2 13 20 34 20 34 19 35 19 35 18 35 18 -176.1732 2.4709 1.8907 -177.9706 46.2174 168.3246 -73.0167 171.7614 -66.1313 52.5274 -67.2623 172.7631 54.7654 166.4685 46.4939 -71.5038 63.9907 -57.612 -177.9125 -170.397 68.0003 -52.3003 -13.7168 167.107 -138.029 42.7948 106.7983 -72.3779 175.6953 54.5649 -63.0748 -59.6086 179.261 61.6212 55.6533 -65.4771 176.8831 1.6156 -178.7849 -179.2399 0.3595 -2.7803 178.534 178.0438 -0.6419 39.662 -139.9886 161.8243 -17.8263 -79.5394 100.81 -20.7932 99.0643 -142.9592 159.6064 -80.5361 37.4404 -0.088 179.8168 179.5156 -0.5796 52.5271 -68.1224 174.8831 171.4672 50.8177 -66.1767 -70.5455 168.805 51.8106 -21.0107 159.1946 157.6035 -22.1911 179.268 0.6644 0.631 -177.9726 1.0424 -179.1528 -179.3028 0.502 179.5331 -0.313 -0.1136 -179.9597 179.4391 0.1128 -0.3548 -179.6811 -179.732 0.1186 0.3641 -179.7853 0.7751 -179.092 179.4462 -0.4209 -0.431 -179.9911 179.4138 -0.1463 -0.1867 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 250.18739999999985 AuxInfo=1/0/N:14,19,20,17,18,9,8,6,13,11,7,12,4,16,5,10,15,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37OONCC3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s7;s3;s1s10;s2s13s15;s11;s12;s17;s18s19;s4;s6;s6;s8;s8;s9;s9;s13;s14;s14;s14;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.684051 0.000000 6.178098 6.421333 0.000000 4.984551 5.694172 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6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 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1S|2S|36 H 1S|2S|37 H 1S|2S 1.13220 0.85953 0.94218 0.88858 1.17474 1.01261 1.30456 0.40256 0.20539 0.52029 1.13216 0.85961 0.93637 0.88353 1.09119 1.08325 1.32766 0.30431 0.31707 0.53239 1.15941 0.83080 0.83211 0.78269 0.90527 0.90076 1.20402 0.05556 0.04321 0.37420 1.17432 0.81393 0.72560 0.61662 0.83231 0.86111 0.91469 0.01657 0.04956 0.13880 1.17430 0.81366 0.74530 0.45324 0.91932 0.89463 0.79590 0.00368 -0.05273 0.21021 1.17421 0.81406 0.72171 0.67554 0.87223 0.91256 0.91457 0.17350 0.20840 0.21273 1.17430 0.81379 0.74913 0.39173 0.91563 0.91526 0.78619 -0.16476 -0.20635 0.19626 1.17429 0.81413 0.73088 0.62404 0.85209 0.89786 0.90209 0.10626 0.11296 0.19968 1.17419 0.81412 0.72414 0.63589 0.89724 0.88004 0.92929 0.18197 0.10903 0.21032 1.17424 0.81372 0.74329 0.48012 0.92248 0.90609 0.81537 -0.08061 -0.15136 0.23872 1.17435 0.81373 0.75316 0.40343 0.91979 0.90616 0.77353 -0.06809 -0.17860 0.15532 1.17428 0.81373 0.74933 0.46343 0.90909 0.91804 0.80340 -0.08669 -0.06850 0.17565 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5.9270 7.9651 -13.8921 8.5591 -0.6035 0.6179 -6.0901 -47.9648 -4.0302 -26.4049 -31.3887 6.5767 1.7786 -9.2713 -2.3323 -14.2097 -3479.5835 -2818.0197 -220.1898 139.7037 38.8190 134.9112 -0.7960 1.0991 0.6311 -972.2908 -728.4049 -580.3088 -11.2832 -0.3846 6.3199 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 0 250.18739999999985 AuxInfo=1/0/N:14,19,20,17,18,9,8,6,13,11,7,12,4,16,5,10,15,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37OONCC3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s7;s3;s1s10;s2s13s15;s11;s12;s17;s18s19;s4;s6;s6;s8;s8;s9;s9;s13;s14;s14;s14;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.625177 0.000000 6.246315 6.527786 0.000000 5.015937 5.753908 1.488422 0.000000 3.757063 4.220168 2.517088 1.535771 0.000000 5.141682 6.373047 2.515658 1.545342 2.493770 0.000000 4.235948 3.770296 2.864312 2.571137 1.413796 3.716782 0.000000 6.494636 6.251036 1.483375 2.453667 2.840534 3.825700 2.518366 0.000000 5.755420 5.040334 2.465860 2.984744 2.548922 4.275585 1.519928 1.533845 0.000000 2.472975 3.697171 3.824538 2.543287 1.439445 2.865362 2.486939 4.264992 3.880484 0.000000 4.351846 6.136116 3.833749 2.500904 2.907373 1.517825 4.304815 4.951364 5.235434 2.504824 0.000000 2.978636 4.923594 4.338517 2.880435 2.529223 2.538987 3.836317 5.122494 5.076013 1.489452 1.430666 0.000000 3.708547 2.501421 4.277899 3.868996 2.450222 4.848221 1.418089 3.816092 2.539479 2.866574 5.157163 4.355158 0.000000 7.476068 7.957961 1.478715 2.466997 3.835147 3.044820 4.314267 2.443821 3.778394 5.005849 4.376809 5.196825 5.732143 0.000000 1.404101 2.370398 4.956277 3.839476 2.446653 4.230235 2.833816 5.116242 4.353709 1.419587 3.795508 2.555231 2.457158 6.256570 0.000000 2.410786 1.419037 5.122961 4.341726 2.806357 5.035989 2.430946 4.924564 3.820689 2.462558 4.939661 3.846774 1.398203 6.544281 1.418446 0.000000 5.276891 7.345380 4.948550 3.730056 4.309160 2.552283 5.712013 6.164533 6.592789 3.806435 1.411731 2.461435 6.548377 5.171075 4.988277 6.234344 0.000000 2.840966 5.265947 5.724969 4.246589 3.826901 3.838473 5.031306 6.450201 6.362481 2.564025 2.452581 1.422926 5.298856 6.506564 3.076859 4.486200 2.815667 0.000000 5.200843 7.573887 6.200541 4.866444 5.178579 3.854288 6.571096 7.303691 7.623426 4.343221 2.458610 2.854690 7.205498 6.488952 5.273609 6.643821 1.413117 2.448934 0.000000 4.133415 6.643078 6.518777 5.065471 4.976105 4.349171 6.277308 7.417436 7.516068 3.850577 2.831454 2.465512 6.662549 7.058007 4.473637 5.886948 2.438614 1.410794 1.412997 0.000000 5.262428 6.157987 2.145600 1.127039 2.157589 2.164067 3.185834 2.820584 3.588657 2.894090 2.673099 2.996311 4.402195 2.670717 4.186585 4.783381 3.701380 4.166283 4.705667 4.886967 0.000000 6.190885 7.464559 2.753148 2.199806 3.471766 1.103216 4.620859 4.186702 4.932925 3.926249 2.153831 3.430210 5.845137 2.704801 5.313124 6.113565 2.644897 4.590568 4.047133 4.834985 2.545478 0.000000 5.186801 6.237857 2.770694 2.161827 2.713913 1.108981 3.712049 4.057157 4.242080 3.094456 2.180372 2.996922 4.742406 3.473523 4.275039 4.955866 3.165445 4.295771 4.417705 4.867173 3.076476 1.783526 0.000000 7.559774 7.165785 2.109853 3.396257 3.906281 4.619751 3.471253 1.105455 2.175537 5.340868 5.874646 6.166732 4.679049 2.569319 6.171062 5.885519 7.020746 7.514539 8.227573 8.434797 3.749485 4.804459 4.765921 0.000000 6.523033 6.352724 2.164573 2.699219 3.066947 4.196994 2.862233 1.121256 2.186501 4.360388 5.099119 5.160458 4.050653 2.826279 5.195389 5.058305 6.257252 6.368772 7.285881 7.324582 2.609256 4.533470 4.668288 1.794186 0.000000 6.206419 5.394640 2.762915 3.491559 3.130434 4.514136 2.162066 2.156966 1.107857 4.405622 5.612222 5.567015 2.985630 4.020765 4.836965 4.253154 6.949706 6.899566 8.051179 8.021742 4.305296 5.132244 4.218344 2.432420 3.085766 0.000000 6.216554 5.111616 3.426381 3.939073 3.385367 5.314997 2.168702 2.176740 1.107527 4.601694 6.184091 5.886637 2.710083 4.603925 4.849850 4.072899 7.547343 7.083400 8.508900 8.297618 4.359897 5.966416 5.333652 2.555372 2.469299 1.784202 0.000000 4.585769 2.787320 4.905335 4.751741 3.444218 5.806663 2.183049 4.186657 2.739687 3.964447 6.223579 5.452943 1.097872 6.340367 3.453954 2.175505 7.622906 6.376932 8.302522 7.750068 5.286554 6.760301 5.638349 4.869220 4.445744 3.041187 2.530098 0.000000 7.655899 8.399143 2.137092 2.770161 4.226391 2.739242 4.916673 3.403413 4.571006 5.211701 4.086509 5.148494 6.312795 1.102327 6.537004 6.987565 4.665939 6.418379 6.042711 6.794214 3.063804 2.074919 3.103301 3.564451 3.852151 4.676947 5.499793 7.004813 0.000000 7.666160 8.259822 2.177027 2.760584 4.149095 3.460361 4.713825 2.815663 4.267624 5.222468 4.533831 5.305212 6.106441 1.120051 6.495248 6.853693 5.213077 6.497011 6.427246 6.980754 2.479007 3.067248 4.153192 3.013136 2.743302 4.739596 4.954935 6.743873 1.798729 0.000000 8.346265 8.575943 2.114464 3.413095 4.623215 4.035709 4.830985 2.622467 3.966856 5.900505 5.431939 6.221513 6.219696 1.104072 7.067314 7.187263 6.233134 7.560291 7.570965 8.146985 3.680303 3.686848 4.285317 2.260071 3.125010 4.045337 4.670004 6.672536 1.778257 1.800655 0.000000 6.311059 8.271678 5.047452 4.067410 4.933153 2.751347 6.300644 6.387057 6.987725 4.672362 2.168374 3.450521 7.271406 4.987653 5.928721 7.100181 1.097031 3.912675 2.178751 3.434645 4.062941 2.401639 3.316100 7.118838 6.541907 7.264406 7.987076 8.313630 4.293025 5.052423 5.993194 0.000000 2.160090 4.673601 6.348453 4.892324 4.173932 4.711521 5.175543 6.880290 6.606673 2.790648 3.441454 2.175368 5.161441 7.259886 2.786964 4.140868 3.906470 1.090837 3.434992 2.170230 4.805771 5.550877 5.097578 7.974725 6.742406 7.186456 7.202977 6.181578 7.282434 7.237445 8.281781 5.003488 0.000000 6.194447 8.626830 7.091126 5.822523 6.243227 4.732271 7.643664 8.249568 8.651414 5.438986 3.449623 3.950598 8.300389 7.224974 6.349582 7.729173 2.181292 3.443969 1.095913 2.183579 5.613781 4.738696 5.278961 9.131280 8.218960 9.061660 9.550217 9.397129 6.682090 7.117880 8.291875 2.512355 4.342553 0.000000 4.540712 7.131204 7.584747 6.119329 5.944249 5.444945 7.192039 8.430543 8.484442 4.732978 3.927278 3.452982 7.450036 8.122215 5.141206 6.546420 3.435111 2.171849 2.180140 1.095851 5.884851 5.911436 5.943606 9.464391 8.281891 9.017243 9.214996 8.516568 7.865898 7.994878 9.215686 4.345176 2.493677 2.519154 0.000000 0.995425 2.028240 6.900117 5.773533 4.396596 5.999800 4.598614 7.000182 6.086435 3.268619 5.308139 3.952115 3.774316 8.203817 1.951971 2.378082 6.260389 3.813520 6.172029 5.067805 6.061757 7.072788 5.961557 8.033916 7.042799 6.494458 6.420133 4.467644 8.443414 8.426256 9.013425 7.285191 3.040699 7.146336 5.381054 0.000000 3.609858 0.985944 6.851975 6.261449 4.735581 6.999125 4.005794 6.400081 5.061891 4.454273 6.918101 5.773900 2.604424 8.307390 3.229921 2.008113 8.180742 6.209863 8.487518 7.597335 6.704102 8.075497 6.812063 7.219807 6.532919 5.346326 4.960108 2.476470 8.823483 8.644977 8.820916 9.067073 5.643797 9.551795 8.107985 2.982685 0.000000 0.4057613 0.3570807 0.1949824 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= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 61197 LenC2= 10836 LenP2D= 35572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.20D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -861.751634797667 -861.852471851491 -0.100837053824 -862.033940551057 -0.181468699565 -862.049875684962 -0.015935133905 -862.062429764477 -0.012554079516 -862.064096577506 -0.001666813028 -862.064143202093 -0.000046624587 -862.064156525753 -0.000013323660 -862.064204545705 -0.000048019952 -862.064204142380 0.000000403325 -862.064205098967 -0.000000956587 -862.064205246340 -0.000000147373 -862.064205278540 -0.000000032201 -862.064205279527 -0.000000000987 -862.064205279638 -0.000000000111 -862.064205279660 -0.000000000022 -862.064205279648 0.000000000012 -862.064205280 17 8.588343045020e+02 -5.089675373829e+03 1.828464086177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26299933e+00 -7.24827782e-02 3.18060657e-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 8 8 7 6 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 0.034345415 -0.003831110 0.002006385 0.018994193 -0.036193135 -0.002149539 -0.003742881 -0.001268614 -0.004238991 0.004076423 -0.005307324 -0.016796476 -0.009590543 0.006840559 0.002020379 0.000920402 -0.000785672 0.007004682 0.001922293 0.007405101 -0.002201208 -0.005460290 -0.006940573 -0.009809274 -0.000384009 0.000427314 0.002821377 0.007656737 0.005206160 0.000275254 -0.005955506 0.010883350 -0.004080078 -0.005078376 -0.006603109 0.001183853 -0.001214221 0.006004253 0.002378131 0.001914649 0.004012464 -0.010327127 -0.007013104 -0.001538529 -0.002817715 -0.022554466 0.035319185 0.002610118 -0.005699088 0.004443976 -0.000272930 0.008521032 -0.009790877 0.008334569 0.014252326 0.006891470 -0.002372679 0.003093106 -0.007803141 0.003307086 0.006203991 0.004759043 0.013680188 0.000362993 0.005745930 -0.000662454 -0.007484992 -0.000138723 -0.005406186 -0.001146990 0.006822571 -0.002024817 0.001341172 -0.001170516 0.014288565 -0.003763867 0.002855454 -0.005309198 -0.006354664 -0.003072321 0.002817670 -0.007791986 -0.002693804 0.000039165 0.006218377 0.001101158 -0.002257790 0.003841749 0.004234294 0.013981565 -0.006240879 -0.000418038 -0.000579713 -0.001784495 0.006567560 -0.001356224 -0.007336215 -0.005554200 -0.002729517 0.006594014 0.003128483 -0.000334098 0.004413305 -0.004183032 0.001900990 -0.005432099 -0.017284697 -0.002100461 -0.010643508 -0.008070910 -0.000823502 0.036193135 0.008741437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -862.079938440237 -862.079950816835 -0.000012376598 -862.079950732272 0.000000084563 -862.079950884319 -0.000000152048 -862.079950899816 -0.000000015497 -862.079950903195 -0.000000003379 -862.079950903321 -0.000000000126 -862.079950903341 -0.000000000020 -862.079950903 8 8.577786758908e+02 -5.063738777633e+03 1.816189901517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808280 -18.783980 -13.988442 -9.966966 -9.961493 -9.929244 -9.917655 -9.914031 -9.909037 -9.908913 -9.907399 -9.907102 -9.905664 -9.903874 -9.896660 -9.895200 -9.892928 -9.891713 -9.891201 -9.886653 -0.988590 -0.956262 -0.844576 -0.787449 -0.766643 -0.722230 -0.705806 -0.689335 -0.664804 -0.650133 -0.635602 -0.602533 -0.578386 -0.569568 -0.557349 -0.525554 -0.508826 -0.502156 -0.489317 -0.467072 -0.446014 -0.441707 -0.423310 -0.413319 -0.401917 -0.393955 -0.392230 -0.381807 -0.378779 -0.376708 -0.366009 -0.356325 -0.348543 -0.343057 -0.335740 -0.331528 -0.324665 -0.317932 -0.315300 -0.314916 -0.307529 -0.298298 -0.284166 -0.276186 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-0.00054 0.00103 0.00204 -0.00865 -0.00965 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13229 0.85945 0.94558 0.90590 1.14847 1.00636 1.30323 0.40110 0.22784 0.52592 1.13224 0.85956 0.93778 0.90261 1.10616 1.03256 1.32944 0.34522 0.31209 0.54521 1.15941 0.83083 0.82958 0.78264 0.90593 0.89445 1.20439 0.06649 0.05004 0.38695 1.17435 0.81395 0.72420 0.63285 0.83117 0.85411 0.90797 0.01447 0.04207 0.14974 1.17433 0.81368 0.74467 0.47526 0.91310 0.89042 0.79055 -0.01664 -0.05321 0.20884 1.17423 0.81407 0.72086 0.68749 0.87114 0.91280 0.90309 0.17299 0.22761 0.18763 1.17433 0.81382 0.74790 0.42115 0.90920 0.90331 0.78596 -0.19244 -0.19286 0.20003 1.17434 0.81417 0.73027 0.63599 0.84009 0.89561 0.89280 0.10395 0.11530 0.19747 1.17423 0.81413 0.72289 0.65359 0.88932 0.87535 0.92190 0.17951 0.11124 0.20539 1.17428 0.81375 0.74218 0.50377 0.91445 0.89991 0.80783 -0.08383 -0.15300 0.24510 1.17438 0.81376 0.75309 0.41811 0.91347 0.89511 0.77455 -0.07282 -0.18156 0.13657 1.17433 0.81377 0.74780 0.49031 0.90121 0.90705 0.79993 -0.08525 -0.06351 0.16652 1.17427 0.81403 0.73849 0.57273 0.91327 0.91802 0.82075 0.19153 0.18459 0.28583 1.17428 0.81428 0.73420 0.69583 0.94759 0.80188 0.92942 0.22829 0.10287 0.21334 1.17434 0.81382 0.76040 0.37905 0.82727 0.88416 0.84752 0.09457 0.04432 0.21437 1.17435 0.81392 0.76258 0.32420 0.95802 0.74068 0.85924 -0.02570 -0.00394 0.22036 1.17437 0.81400 0.74969 0.56307 0.91449 0.91866 0.78646 0.06196 0.21847 0.25587 1.17438 0.81396 0.75395 0.56424 0.90716 0.94483 0.76178 0.00409 0.20106 0.22945 1.17441 0.81413 0.75458 0.53046 0.92888 0.90288 0.77183 0.12734 0.02110 0.21743 1.17440 0.81412 0.75206 0.53830 0.92759 0.90224 0.77892 0.10621 0.03745 0.23568 0.50742 0.28868 0.51658 0.26276 0.50695 0.24734 0.51685 0.27032 0.51105 0.29700 0.51038 0.25496 0.51286 0.28169 0.51355 0.25550 0.51564 0.25466 0.50843 0.30279 0.51388 0.26184 0.51723 0.24919 0.51216 0.19779 0.51659 0.25974 0.51658 0.25923 0.46872 0.13930 0.47877 0.14586 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 O O N C 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 -0.456150 -0.502868 -0.110726 -0.144861 0.058995 -0.671917 0.429585 -0.399996 -0.547552 0.135561 0.375350 0.147844 -0.613507 -0.641983 -0.039815 0.176288 -0.457040 -0.354904 -0.243051 -0.266981 0.203905 0.220658 0.245708 0.212834 0.191950 0.234656 0.205450 0.230958 0.229691 0.188785 0.224288 0.233582 0.290050 0.223669 0.224189 0.391979 0.375374 0.00000 -1.32015571e+00 -1.28312655e-01 1.89643763e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3555 -0.3261 0.4820 3.4056 -102.5004 -98.6219 -122.4700 9.6278 -0.1315 1.2336 5.3637 9.2422 -14.6059 9.6278 -0.1315 1.2336 -3.4263 -64.8095 -4.9385 -33.5375 -31.4220 6.7151 2.0009 -9.1186 -6.6760 -15.3620 -3489.6862 -2780.1944 -242.2385 138.8898 39.9938 181.9291 15.1932 -5.6460 -1.2540 -975.7505 -734.7671 -595.1398 -7.8346 0.2075 4.2489 0 -862.0799509 8.298E-9 2.837E-5 3.9877483,6.8713807,-10.859129,7.1580619,-0.0977377,0.9171854 C01 [X(C17H17N1O2)] -1.3201557 -0.1283127 0.1896438 @ 0.000074006 -0.000002804 0.000008748 -0.000000192 -0.000070474 0.000039329 -0.000027569 -0.000003086 -0.000060714 0.000079288 -0.000041168 0.000008851 -0.000045313 0.000001279 0.000001324 -0.000001310 0.000002047 0.000031781 0.000057937 0.000035066 -0.000000063 -0.000025952 -0.000022448 0.000032208 0.000005867 0.000016623 0.000005293 0.000021288 -0.000015220 0.000000735 -0.000038985 -0.000004499 -0.000006026 -0.000023378 -0.000002347 -0.000001260 -0.000011809 -0.000046946 0.000010853 0.000009745 0.000082067 0.000014003 -0.000036642 0.000090349 0.000001786 -0.000038900 0.000104014 -0.000026006 0.000032495 -0.000014271 0.000008539 0.000076810 0.000000977 0.000002484 -0.000013123 0.000008832 -0.000003358 -0.000034213 0.000011169 -0.000013419 -0.000018329 -0.000005463 -0.000004810 -0.000002272 -0.000008431 -0.000003787 -0.000000999 0.000002042 -0.000001928 0.000006598 -0.000004379 0.000007878 0.000002736 0.000003390 -0.000011439 -0.000005461 -0.000007864 0.000006445 0.000001887 -0.000006750 -0.000004088 0.000015244 0.000004787 0.000001499 -0.000008690 -0.000019988 0.000017171 -0.000010424 -0.000009456 -0.000009389 0.000002616 -0.000015905 0.000004795 -0.000005173 -0.000000797 -0.000000077 -0.000015499 0.000003410 -0.000008881 -0.000010561 -0.000003772 -0.000001240 -0.000004462 0.000001141 0.000001013 -0.000025562 -0.000072705 -0.000016200 0.000018299 0.000011580 -0.000032050 250.18739999999985 AuxInfo=1/0/N:14,19,20,17,18,9,8,6,13,11,7,12,4,16,5,10,15,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37OONCC3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s7;s3;s1s10;s2s13s15;s11;s12;s17;s18s19;s4;s6;s6;s8;s8;s9;s9;s13;s14;s14;s14;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000151086 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:14,19,20,17,18,9,8,6,13,11,7,12,4,16,5,10,15,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37OONCC3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s7;s3;s1s10;s2s13s15;s11;s12;s17;s18s19;s4;s6;s6;s8;s8;s9;s9;s13;s14;s14;s14;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7996.inp" -scrdir="/scratch/" chk=000151086-Freq.chk nprocshared=8 mem=21GB #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 000151086 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 16 16 14 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000271 0.000066 0.045972 0.013885 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.320044e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1527.6902612762 234 548 234 71 71 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 37 37 37 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 0 250.18739999999985 AuxInfo=1/0/N:14,19,20,17,18,9,8,6,13,11,7,12,4,16,5,10,15,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37OONCC3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s7;s3;s1s10;s2s13s15;s11;s12;s17;s18s19;s4;s6;s6;s8;s8;s9;s9;s13;s14;s14;s14;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.625177 0.000000 6.246314 6.527786 0.000000 5.015936 5.753907 1.488422 0.000000 3.757063 4.220168 2.517088 1.535770 0.000000 5.141682 6.373048 2.515658 1.545342 2.493770 0.000000 4.235948 3.770297 2.864311 2.571137 1.413797 3.716782 0.000000 6.494636 6.251037 1.483375 2.453667 2.840535 3.825700 2.518367 0.000000 5.755420 5.040334 2.465861 2.984744 2.548923 4.275585 1.519927 1.533846 0.000000 2.472975 3.697171 3.824537 2.543287 1.439444 2.865362 2.486939 4.264992 3.880484 0.000000 4.351846 6.136116 3.833749 2.500905 2.907373 1.517826 4.304816 4.951365 5.235434 2.504824 0.000000 2.978636 4.923593 4.338516 2.880434 2.529222 2.538987 3.836317 5.122494 5.076013 1.489452 1.430666 0.000000 3.708547 2.501422 4.277899 3.868995 2.450222 4.848222 1.418089 3.816092 2.539478 2.866575 5.157163 4.355158 0.000000 7.476068 7.957961 1.478715 2.466997 3.835147 3.044820 4.314266 2.443820 3.778394 5.005849 4.376810 5.196825 5.732143 0.000000 1.404101 2.370397 4.956277 3.839476 2.446653 4.230235 2.833816 5.116242 4.353709 1.419587 3.795508 2.555231 2.457158 6.256570 0.000000 2.410785 1.419037 5.122960 4.341725 2.806357 5.035989 2.430946 4.924565 3.820688 2.462557 4.939660 3.846774 1.398204 6.544280 1.418446 0.000000 5.276891 7.345379 4.948549 3.730056 4.309160 2.552282 5.712013 6.164532 6.592789 3.806435 1.411730 2.461435 6.548377 5.171075 4.988277 6.234343 0.000000 2.840967 5.265947 5.724969 4.246589 3.826901 3.838473 5.031307 6.450201 6.362481 2.564025 2.452582 1.422927 5.298856 6.506565 3.076859 4.486200 2.815667 0.000000 5.200844 7.573887 6.200540 4.866443 5.178578 3.854287 6.571096 7.303691 7.623426 4.343221 2.458609 2.854691 7.205499 6.488951 5.273610 6.643820 1.413117 2.448935 0.000000 4.133416 6.643078 6.518776 5.065471 4.976105 4.349171 6.277309 7.417436 7.516068 3.850577 2.831453 2.465513 6.662550 7.058007 4.473638 5.886948 2.438614 1.410794 1.412998 0.000000 5.262428 6.157986 2.145600 1.127039 2.157589 2.164066 3.185834 2.820584 3.588658 2.894089 2.673099 2.996310 4.402195 2.670717 4.186584 4.783380 3.701379 4.166283 4.705667 4.886967 0.000000 6.190885 7.464559 2.753147 2.199806 3.471766 1.103216 4.620859 4.186702 4.932925 3.926250 2.153832 3.430211 5.845138 2.704801 5.313125 6.113565 2.644897 4.590569 4.047133 4.834985 2.545479 0.000000 5.186801 6.237858 2.770693 2.161827 2.713914 1.108981 3.712050 4.057157 4.242081 3.094457 2.180373 2.996922 4.742407 3.473523 4.275040 4.955866 3.165445 4.295772 4.417705 4.867173 3.076476 1.783526 0.000000 7.559774 7.165785 2.109853 3.396257 3.906281 4.619751 3.471252 1.105454 2.175537 5.340867 5.874646 6.166732 4.679049 2.569319 6.171062 5.885519 7.020745 7.514539 8.227573 8.434796 3.749485 4.804459 4.765920 0.000000 6.523032 6.352724 2.164572 2.699219 3.066946 4.196994 2.862232 1.121256 2.186501 4.360387 5.099119 5.160457 4.050652 2.826279 5.195389 5.058305 6.257251 6.368772 7.285881 7.324581 2.609256 4.533470 4.668288 1.794186 0.000000 6.206419 5.394640 2.762915 3.491559 3.130434 4.514136 2.162065 2.156966 1.107856 4.405621 5.612222 5.567014 2.985630 4.020765 4.836964 4.253154 6.949705 6.899566 8.051179 8.021742 4.305296 5.132244 4.218344 2.432420 3.085766 0.000000 6.216554 5.111616 3.426382 3.939074 3.385368 5.314998 2.168701 2.176741 1.107527 4.601694 6.184092 5.886637 2.710083 4.603925 4.849850 4.072899 7.547343 7.083400 8.508900 8.297618 4.359897 5.966416 5.333652 2.555372 2.469299 1.784203 0.000000 4.585769 2.787321 4.905334 4.751740 3.444218 5.806662 2.183049 4.186657 2.739686 3.964446 6.223579 5.452942 1.097872 6.340366 3.453954 2.175505 7.622905 6.376932 8.302522 7.750068 5.286554 6.760301 5.638348 4.869219 4.445743 3.041186 2.530098 0.000000 7.655899 8.399143 2.137093 2.770162 4.226391 2.739242 4.916673 3.403413 4.571006 5.211701 4.086509 5.148494 6.312795 1.102328 6.537004 6.987565 4.665939 6.418380 6.042710 6.794214 3.063804 2.074919 3.103301 3.564451 3.852150 4.676947 5.499793 7.004813 0.000000 7.666160 8.259822 2.177027 2.760584 4.149095 3.460361 4.713825 2.815662 4.267625 5.222468 4.533832 5.305212 6.106441 1.120051 6.495248 6.853692 5.213077 6.497012 6.427246 6.980754 2.479007 3.067248 4.153192 3.013136 2.743302 4.739596 4.954935 6.743873 1.798729 0.000000 8.346265 8.575942 2.114464 3.413095 4.623214 4.035708 4.830984 2.622466 3.966856 5.900504 5.431938 6.221513 6.219695 1.104072 7.067314 7.187262 6.233134 7.560291 7.570964 8.146984 3.680303 3.686848 4.285317 2.260071 3.125010 4.045337 4.670004 6.672536 1.778257 1.800655 0.000000 6.311059 8.271678 5.047452 4.067411 4.933153 2.751347 6.300644 6.387057 6.987726 4.672362 2.168373 3.450522 7.271406 4.987653 5.928722 7.100181 1.097031 3.912676 2.178749 3.434644 4.062940 2.401639 3.316101 7.118838 6.541907 7.264406 7.987076 8.313630 4.293026 5.052424 5.993194 0.000000 2.160091 4.673601 6.348452 4.892323 4.173931 4.711521 5.175544 6.880290 6.606673 2.790648 3.441453 2.175368 5.161441 7.259886 2.786965 4.140868 3.906470 1.090836 3.434992 2.170230 4.805770 5.550877 5.097578 7.974725 6.742405 7.186455 7.202977 6.181578 7.282433 7.237444 8.281781 5.003487 0.000000 6.194447 8.626829 7.091125 5.822523 6.243227 4.732271 7.643664 8.249568 8.651414 5.438986 3.449623 3.950599 8.300389 7.224974 6.349582 7.729173 2.181293 3.443969 1.095913 2.183578 5.613781 4.738697 5.278962 9.131280 8.218960 9.061659 9.550217 9.397129 6.682090 7.117880 8.291874 2.512354 4.342552 0.000000 4.540713 7.131204 7.584746 6.119328 5.944248 5.444944 7.192039 8.430543 8.484442 4.732978 3.927277 3.452982 7.450037 8.122215 5.141207 6.546420 3.435111 2.171849 2.180140 1.095851 5.884851 5.911436 5.943607 9.464390 8.281891 9.017243 9.214997 8.516568 7.865898 7.994878 9.215686 4.345175 2.493677 2.519154 0.000000 0.995425 2.028239 6.900116 5.773533 4.396596 5.999800 4.598615 7.000183 6.086435 3.268619 5.308139 3.952114 3.774316 8.203817 1.951971 2.378082 6.260389 3.813520 6.172030 5.067805 6.061756 7.072788 5.961557 8.033915 7.042798 6.494458 6.420133 4.467644 8.443414 8.426256 9.013425 7.285191 3.040700 7.146336 5.381055 0.000000 3.609858 0.985944 6.851974 6.261449 4.735581 6.999125 4.005794 6.400081 5.061890 4.454273 6.918101 5.773900 2.604424 8.307390 3.229921 2.008114 8.180742 6.209864 8.487518 7.597335 6.704101 8.075497 6.812063 7.219806 6.532918 5.346325 4.960107 2.476470 8.823483 8.644976 8.820915 9.067073 5.643798 9.551795 8.107986 2.982685 0.000000 C17H17NO2 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 0 250.18739999999985 AuxInfo=1/0/N:14,19,20,17,18,9,8,6,13,11,7,12,4,16,5,10,15,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37OONCC3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s7;s3;s1s10;s2s13s15;s11;s12;s17;s18s19;s4;s6;s6;s8;s8;s9;s9;s13;s14;s14;s14;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4057614 0.3570807 0.1949824 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= 61197 LenC2= 10836 LenP2D= 35572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.20D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -861.789925257493 -861.875413552347 -0.085488294855 -862.045892028240 -0.170478475892 -862.064759655413 -0.018867627174 -862.078053218478 -0.013293563065 -862.079834415960 -0.001781197482 -862.079893145846 -0.000058729886 -862.079907255621 -0.000014109775 -862.079874027891 0.000033227730 -862.079873652264 0.000000375627 -862.079874633193 -0.000000980928 -862.079874840679 -0.000000207487 -862.079874878701 -0.000000038021 -862.079874879996 -0.000000001296 -862.079874880222 -0.000000000226 -862.079874880180 0.000000000041 -862.079874880234 -0.000000000053 -862.079874880 17 8.577792116241e+02 -5.063739887563e+03 1.816190539782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676636. IVT= 186556 IEndB= 186556 NGot= 2818572288 MDV= 2440384473 LenX= 2440384473 LenY= 2440329276 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500988. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 5.56D+02 1.34D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.09D+02 2.02D+00. 111 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 5.16D-01 5.25D-02. 111 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 3.09D-04 1.12D-03. 74 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 4.19D-08 1.60D-05. 9 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 6.71D-12 2.69D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 3.36D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 529 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.551 17.277 235.382 -6.830 5.844 102.650 486.543 32.188 454.185 -23.918 21.755 179.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2599.100S Sat Sep 2 18:54:02 2017 -18.80828 -18.78398 -13.98842 -9.96696 -9.96149 -9.92924 -9.91765 -9.91401 -9.90904 -9.90891 -9.90740 -9.90709 -9.90565 -9.90385 -9.89666 -9.89519 -9.89292 -9.89170 -9.89119 -9.88664 -0.98859 -0.95626 -0.84457 -0.78744 -0.76664 -0.72222 -0.70581 -0.68933 -0.66480 -0.65013 -0.63560 -0.60253 -0.57838 -0.56956 -0.55734 -0.52555 -0.50882 -0.50215 -0.48931 -0.46707 -0.44601 -0.44169 -0.42331 -0.41331 -0.40192 -0.39395 -0.39223 -0.38180 -0.37878 -0.37670 -0.36601 -0.35632 -0.34854 -0.34305 -0.33574 -0.33153 -0.32466 -0.31793 -0.31530 -0.31491 -0.30753 -0.29829 -0.28416 -0.27618 -0.26732 -0.26655 -0.23637 -0.20851 -0.18831 -0.17858 -0.16299 -0.05616 -0.02468 -0.01467 0.00309 0.01043 0.06851 0.08132 0.08840 0.09610 0.09971 0.10653 0.11501 0.12095 0.12310 0.13385 0.14153 0.14218 0.14560 0.15013 0.15625 0.16292 0.16375 0.16961 0.17737 0.18801 0.18913 0.19567 0.19771 0.20450 0.20626 0.21748 0.22182 0.23585 0.23948 0.24434 0.25653 0.26152 0.26861 0.26950 0.27837 0.28691 0.28792 0.29813 0.30321 0.30891 0.31428 0.32360 0.33436 0.33711 0.34504 0.35187 0.35319 0.36124 0.36268 0.37103 0.37416 0.38064 0.38284 0.38845 0.39420 0.39617 0.40377 0.40608 0.41429 0.41873 0.42880 0.43243 0.44196 0.44730 0.45580 0.46540 0.47897 0.48461 0.48970 0.49754 0.50674 0.52180 0.52790 0.55565 0.55913 0.56831 0.57898 0.59329 0.59580 0.60435 0.60646 0.61815 0.63398 0.64514 0.65884 0.66754 0.67142 0.68511 0.69646 0.73166 0.75674 0.76691 0.77801 0.78437 0.81807 0.84211 0.85200 0.86245 0.87895 0.90439 0.90940 0.91408 0.93138 0.94193 0.95151 0.96521 0.97973 0.98835 1.00121 1.01003 1.02252 1.05913 1.06819 1.07670 1.10565 1.11327 1.12076 1.12386 1.14823 1.14989 1.16779 1.17789 1.18546 1.20474 1.24490 1.25975 1.26846 1.27981 1.30979 1.35683 1.36051 1.38288 1.41874 1.47775 1.49445 1.63378 1.70743 1.78522 22.29298 22.46189 22.53797 22.55904 22.59304 22.59740 22.61453 22.63924 22.65746 22.68125 22.70184 22.70814 22.73605 22.73689 22.76143 22.80901 22.84044 31.57158 41.50034 41.54131 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 O O N C 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 -0.456118 -0.502857 -0.110905 -0.144654 0.059540 -0.672095 0.429155 -0.400066 -0.547280 0.135568 0.375719 0.147805 -0.613501 -0.641942 -0.040015 0.176296 -0.457162 -0.354972 -0.243030 -0.267003 0.203835 0.220659 0.245653 0.212800 0.191959 0.234633 0.205452 0.230927 0.229695 0.188763 0.224271 0.233618 0.290039 0.223662 0.224197 0.391986 0.375370 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 O O N C C C C C C C C C C C C C C C C C -0.064132 -0.127487 -0.110905 0.059180 0.059540 -0.205783 0.429155 0.004694 -0.107196 0.135568 0.375719 0.147805 -0.382574 0.000787 -0.040015 0.176296 -0.223544 -0.064933 -0.019368 -0.042806 0.00000 1.28941130e+00 3.09611707e-01 1.91926818e-01 2.62550718e+02 1.72769883e+01 2.35381886e+02 -6.83030723e+00 5.84368226e+00 1.02649506e+02 -9.9909 -8.7474 -0.0004 0.0002 0.0004 2.3667 46.5074 74.4499 82.6689 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.4825 74.4418 82.6645 120.4164 156.3563 180.6444 199.2219 226.3482 237.1527 244.9038 259.4199 279.4629 322.6597 327.6334 332.1298 347.9575 379.6190 385.1696 414.8538 443.4366 453.7002 469.9790 503.7546 516.8194 532.7860 537.4556 585.5744 601.8782 639.5533 649.2197 663.6233 714.3240 736.4451 746.0122 777.6207 783.4535 811.6172 820.4042 840.3483 870.9061 886.9994 948.8795 951.9990 957.0988 983.1100 989.9592 1032.7507 1042.8702 1052.7044 1073.5722 1078.0192 1093.1521 1110.2414 1118.6075 1147.4183 1153.9214 1162.4907 1177.2248 1191.4631 1205.7096 1224.5570 1228.3902 1238.1500 1254.3205 1280.9636 1291.9309 1303.0961 1307.0898 1321.2735 1335.4020 1349.0135 1373.3206 1378.6764 1404.5888 1428.5086 1433.4886 1445.6661 1451.9907 1457.2818 1467.0059 1473.1988 1477.8733 1482.1626 1505.9274 1579.8239 1608.5183 1611.9368 1620.2199 2776.9852 2842.9144 2861.1449 2974.7409 2978.6458 3027.9780 3033.0835 3035.0021 3059.8293 3089.8300 3111.9499 3115.3433 3131.1097 3153.8891 3195.4881 3488.6718 3631.6438 3.5320 3.7189 5.0179 4.3300 2.7569 1.9491 2.0608 2.9139 3.6120 1.1415 3.4015 2.4844 4.9146 4.6246 4.1317 4.7047 4.1685 6.0781 3.7798 3.0596 3.4389 3.5857 2.9577 1.1500 3.9055 3.7470 4.2435 4.7038 6.1452 5.4806 4.2700 3.2508 4.2661 1.7284 4.5568 2.3931 3.6236 1.9800 2.0325 2.0022 2.2226 2.1491 2.1139 2.0362 2.1115 1.3293 2.0757 2.6471 2.8327 1.9562 2.3973 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