Gaussian 09 GINC-KIMIK2069 CBGUSER 000214228 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 269.06189999999987 0 1 AuxInfo=1/0/N:9,7,8,15,17,11,5,6,10,14,13,18,16,12,2,1,4,3/E:(2,3)(7,8)/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:35ClClO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s3s11;s12;s13;s13;s1s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15273.inp" -scrdir="/scratch/" chk=000214228.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000214228 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 16 18 12 5 6 10 7 19 20 8 21 22 9 23 24 9 25 26 27 28 11 29 30 12 31 32 13 14 15 16 33 17 34 18 18 35 1.7116 1.7125 1.2124 1.5008 1.501 1.4984 1.5378 1.1116 1.111 1.5379 1.112 1.1112 1.5337 1.1048 1.1085 1.5335 1.1086 1.1049 1.1055 1.1063 1.5396 1.1108 1.1139 1.5067 1.109 1.1138 1.5043 1.4033 1.4018 1.3964 1.0965 1.3976 1.0917 1.4013 1.3977 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 4 4 4 11 11 29 10 10 10 12 12 31 3 3 11 12 12 14 13 13 16 13 13 17 1 1 14 15 15 18 2 2 16 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 10 10 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 11 13 13 14 15 15 16 33 33 17 34 34 14 18 18 18 35 35 16 17 17 111.0546 110.9502 110.8431 109.8709 112.6499 107.8643 109.828 109.5355 106.9992 109.8198 107.7465 112.7043 109.3951 109.8922 107.1848 111.0196 109.695 109.3594 110.5658 109.5663 106.5254 111.1529 109.2955 109.6282 109.5876 110.5715 106.4874 109.878 110.1894 110.1946 110.1768 110.192 106.1515 107.9557 113.8493 110.3466 110.0514 108.8007 105.7489 111.7451 110.3942 108.7002 110.4924 110.4228 104.8517 122.8863 120.3663 116.7381 117.5834 122.3135 120.0982 119.459 119.8726 120.6662 120.3933 120.4857 119.1196 119.763 120.0017 120.2351 119.363 120.5241 120.1128 119.9079 119.647 120.445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 10 10 31 31 32 32 3 3 11 11 12 12 15 15 12 12 14 14 13 13 33 33 13 13 34 34 1 1 14 14 15 15 35 35 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 19 20 7 19 20 8 21 22 8 21 22 11 29 30 11 29 30 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 12 31 32 12 31 32 12 31 32 3 13 3 13 3 13 14 15 14 15 16 33 16 33 17 34 17 34 1 18 1 18 18 35 18 35 2 17 2 17 2 16 2 16 59.8241 -62.9704 179.1686 -176.421 60.7845 -57.0765 -59.6806 -178.7566 63.1975 176.5034 57.4274 -60.6185 87.2494 -35.2526 -153.9674 -148.8748 88.6232 -30.0916 -57.497 -179.9938 63.5195 66.9473 -55.5495 -172.0363 -175.8138 61.6894 -54.7973 57.3191 -63.7672 179.8666 175.3779 54.2916 -62.0746 -67.2031 171.7107 55.3445 55.1816 176.7646 -66.4238 177.1724 -61.2446 55.567 -65.713 55.87 172.6816 -55.1468 -176.7374 66.4601 65.7678 -55.8227 -172.6252 -177.1478 61.2617 -55.5408 171.0187 -65.587 48.9035 -64.1794 59.2149 173.7053 51.255 174.6493 -70.8603 -4.1799 174.7102 -127.5186 51.3715 116.9411 -64.1688 23.3445 -155.8507 -155.5753 25.2295 179.8548 -0.6691 -0.9313 178.5447 179.7269 0.1572 0.5514 -179.0183 -179.5335 0.6293 0.9947 -178.8426 0.137 -179.823 179.7125 -0.2475 0.1129 -179.7796 179.9498 0.0573 179.6655 -0.4417 -0.3744 179.5185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 210 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 35 35 35 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= 11325 NPrTT= 55705 LenC2= 9221 LenP2D= 29044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.47D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00415 0.00482 0.00535 0.00573 0.00711 0.00750 0.01602 0.01666 0.02026 0.02062 0.02082 0.02097 0.02100 0.02109 0.02120 0.02130 0.02224 0.02971 0.03198 0.03948 0.04252 0.04281 0.04412 0.04628 0.04907 0.04986 0.05290 0.05412 0.05480 0.05816 0.06087 0.06650 0.07862 0.07962 0.08002 0.08471 0.08907 0.09128 0.09173 0.09179 0.09510 0.11805 0.12028 0.12341 0.12925 0.15045 0.15855 0.15987 0.16009 0.16023 0.18817 0.20922 0.21748 0.22205 0.23259 0.24039 0.24187 0.24656 0.24971 0.25016 0.25263 0.25582 0.26828 0.27457 0.28326 0.28640 0.28762 0.28807 0.31735 0.31854 0.31920 0.32226 0.32322 0.32444 0.32474 0.32493 0.32498 0.32571 0.32710 0.32744 0.32788 0.32986 0.33027 0.33113 0.33174 0.33392 0.33659 0.34113 0.34454 0.34668 0.34692 0.41770 0.42140 0.45432 0.45898 0.46088 0.48622 0.93598 RFO step: Lambda=-1.28335265D-08. 1 2 0.00053647 0.00000021 0.00000007 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 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 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 3.42040 3.41255 2.39239 2.81035 2.81262 2.80333 2.91450 2.12366 2.08940 2.91283 2.08991 2.12200 2.91998 2.09221 2.09246 2.92076 2.09241 2.09187 2.09075 2.09750 2.90890 2.11406 2.08734 2.88597 2.09465 2.09711 2.84966 2.68239 2.68313 2.65180 2.06845 2.66207 2.06676 2.67354 2.66672 2.06685 1.93781 1.96995 1.94375 1.94317 1.93211 1.90077 1.90512 1.91209 1.86904 1.94215 1.88686 1.93793 1.92109 1.90209 1.87246 1.93456 1.90759 1.89835 1.93224 1.91048 1.87948 1.93189 1.89818 1.90843 1.91207 1.93283 1.87937 1.91785 1.92953 1.90879 1.93131 1.90816 1.86737 1.95393 1.96085 1.88954 1.91350 1.88876 1.85297 1.97124 1.94438 1.89112 1.89622 1.90735 1.84933 2.12062 2.09401 2.06853 2.05531 2.14803 2.07984 2.10184 2.06861 2.11273 2.10121 2.10736 2.07461 2.07574 2.11221 2.09524 2.09275 2.11049 2.07995 2.11713 2.07057 2.09549 1.02144 -1.10113 3.13161 -3.06506 1.09555 -0.95489 -1.02598 -3.13758 1.09605 3.04601 0.93441 -1.11514 1.26487 -0.89721 -2.93778 -2.82483 1.29628 -0.74429 -0.98497 -3.11934 1.11626 1.15322 -0.98115 -3.02874 -3.08850 1.06032 -0.98727 0.99238 -1.10905 3.12630 3.08379 0.98236 -1.06548 -1.15040 3.03135 0.98352 0.94161 3.07839 -1.15305 3.06154 -1.08486 0.96688 -1.15239 0.98439 3.03614 -0.94504 -3.08076 1.15000 1.14810 -0.98763 -3.04005 -3.06462 1.08283 -0.96958 2.92010 -1.22324 0.80448 -1.17471 0.96515 2.99287 0.83910 2.97895 -1.27651 -0.02927 3.12068 -2.19577 0.95418 2.07712 -1.05611 0.01839 -3.12120 -3.13143 0.01216 3.14083 -0.00193 -0.00268 3.13774 -3.14080 0.00391 0.00282 -3.13565 3.14148 0.00023 0.00109 -3.14016 -0.00049 3.14123 3.13803 -0.00343 0.00281 -3.13911 -3.13914 0.00213 3.13928 -0.00199 -0.00244 3.13947 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00011 0.00005 0.00010 0.00009 0.00003 0.00011 0.00002 0.00005 0.00012 0.00002 0.00006 0.00012 0.00002 0.00006 -0.00014 -0.00004 -0.00007 -0.00010 -0.00001 -0.00004 -0.00012 -0.00002 -0.00005 -0.00047 -0.00027 -0.00029 -0.00048 -0.00028 -0.00030 -0.00046 -0.00026 -0.00028 -0.00032 -0.00043 -0.00051 -0.00061 -0.00050 -0.00061 0.00018 0.00036 0.00029 0.00047 0.00012 0.00008 -0.00006 -0.00010 -0.00021 -0.00011 -0.00002 0.00007 -0.00005 0.00008 -0.00002 0.00012 0.00008 0.00006 -0.00001 -0.00003 -0.00001 0.00012 -0.00015 -0.00002 0.00006 -0.00006 0.00008 -0.00004 0.00012 0.00016 0.00000 0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00005 -0.00003 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00001 -0.00003 -0.00004 0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00003 0.00004 0.00000 -0.00006 0.00002 -0.00001 -0.00003 0.00003 -0.00004 0.00003 0.00003 -0.00003 -0.00004 0.00002 0.00007 -0.00003 0.00001 0.00000 0.00012 -0.00013 0.00004 -0.00005 0.00002 0.00001 -0.00005 0.00004 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00004 0.00002 0.00002 -0.00006 0.00003 0.00003 0.00002 -0.00006 0.00004 0.00002 0.00004 0.00004 -0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00003 0.00003 0.00002 0.00003 -0.00023 -0.00027 -0.00028 -0.00029 -0.00033 -0.00033 -0.00003 0.00003 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00004 -0.00001 0.00007 0.00007 0.00000 0.00011 0.00011 0.00004 0.00008 0.00008 0.00001 0.00007 -0.00001 0.00002 0.00005 -0.00003 0.00001 0.00006 -0.00002 0.00002 -0.00009 -0.00002 -0.00005 -0.00007 0.00000 -0.00003 -0.00008 0.00000 -0.00003 -0.00003 0.00012 0.00013 -0.00005 0.00010 0.00011 -0.00002 0.00013 0.00014 -0.00066 -0.00071 -0.00085 -0.00090 -0.00086 -0.00092 0.00037 0.00057 0.00043 0.00063 0.00011 0.00007 -0.00008 -0.00012 -0.00024 -0.00016 -0.00004 0.00004 0.00002 0.00013 0.00006 0.00017 0.00011 0.00012 0.00003 0.00005 -0.00007 0.00005 -0.00019 -0.00006 0.00007 -0.00006 0.00005 -0.00007 3.42052 3.41271 2.39239 2.81037 2.81259 2.80335 2.91449 2.12366 2.08940 2.91286 2.08992 2.12202 2.91998 2.09222 2.09245 2.92072 2.09241 2.09187 2.09074 2.09750 2.90889 2.11404 2.08736 2.88602 2.09463 2.09712 2.84963 2.68239 2.68314 2.65181 2.06844 2.66207 2.06675 2.67348 2.66671 2.06684 1.93779 1.96991 1.94375 1.94318 1.93213 1.90075 1.90510 1.91211 1.86903 1.94214 1.88690 1.93793 1.92110 1.90209 1.87243 1.93453 1.90762 1.89836 1.93220 1.91050 1.87950 1.93186 1.89821 1.90847 1.91207 1.93277 1.87939 1.91784 1.92950 1.90882 1.93127 1.90819 1.86740 1.95390 1.96081 1.88956 1.91356 1.88873 1.85297 1.97124 1.94450 1.89099 1.89627 1.90730 1.84935 2.12063 2.09396 2.06857 2.05531 2.14803 2.07984 2.10180 2.06863 2.11275 2.10124 2.10735 2.07459 2.07569 2.11223 2.09527 2.09269 2.11052 2.07998 2.11715 2.07051 2.09553 1.02146 -1.10109 3.13165 -3.06508 1.09555 -0.95489 -1.02601 -3.13763 1.09602 3.04604 0.93443 -1.11511 1.26463 -0.89748 -2.93806 -2.82512 1.29595 -0.74463 -0.98500 -3.11930 1.11624 1.15320 -0.98110 -3.02874 -3.08852 1.06036 -0.98728 0.99245 -1.10898 3.12630 3.08390 0.98247 -1.06544 -1.15032 3.03143 0.98353 0.94167 3.07838 -1.15303 3.06159 -1.08489 0.96689 -1.15233 0.98437 3.03616 -0.94513 -3.08078 1.14996 1.14802 -0.98763 -3.04008 -3.06470 1.08283 -0.96962 2.92007 -1.22312 0.80461 -1.17475 0.96525 2.99298 0.83908 2.97908 -1.27638 -0.02993 3.11997 -2.19662 0.95328 2.07626 -1.05703 0.01876 -3.12063 -3.13101 0.01279 3.14094 -0.00186 -0.00276 3.13762 -3.14105 0.00375 0.00278 -3.13561 3.14150 0.00036 0.00115 -3.13999 -0.00039 3.14135 3.13806 -0.00339 0.00273 -3.13906 -3.13932 0.00207 3.13935 -0.00205 -0.00239 3.13940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.003015 0.000536 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.953830e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 16 18 12 5 6 10 7 19 20 8 21 22 9 23 24 9 25 26 27 28 11 29 30 12 31 32 13 14 15 16 33 17 34 18 18 35 1.81 1.8058 1.266 1.4872 1.4884 1.4835 1.5423 1.1238 1.1057 1.5414 1.1059 1.1229 1.5452 1.1071 1.1073 1.5456 1.1073 1.107 1.1064 1.1099 1.5393 1.1187 1.1046 1.5272 1.1084 1.1097 1.508 1.4195 1.4199 1.4033 1.0946 1.4087 1.0937 1.4148 1.4112 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 4 4 4 11 11 29 10 10 10 12 12 31 3 3 11 12 12 14 13 13 16 13 13 17 1 1 14 15 15 18 2 2 16 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 10 10 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 11 13 13 14 15 15 16 33 33 17 34 34 14 18 18 18 35 35 16 17 17 111.0284 112.8696 111.3685 111.3354 110.7017 108.9062 109.1556 109.5546 107.088 111.2772 108.1089 111.0354 110.0706 108.9815 107.284 110.8423 109.2968 108.7674 110.7092 109.4627 107.6863 110.6893 108.758 109.3447 109.5534 110.743 107.6797 109.8846 110.5541 109.3657 110.6562 109.3297 106.9922 111.9517 112.3485 108.2625 109.6353 108.218 106.1672 112.9438 111.4046 108.3533 108.6457 109.2831 105.9591 121.5026 119.9778 118.5178 117.7607 123.0733 119.1659 120.4267 118.5226 121.0506 120.3905 120.7431 118.8662 118.9309 121.0206 120.0485 119.9056 120.922 119.1725 121.3026 118.6348 120.0625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 10 10 31 31 32 32 3 3 11 11 12 12 15 15 12 12 14 14 13 13 33 33 13 13 34 34 1 1 14 14 15 15 35 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 19 20 7 19 20 8 21 22 8 21 22 11 29 30 11 29 30 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 12 31 32 12 31 32 12 31 32 3 13 3 13 3 13 14 15 14 15 16 33 16 33 17 34 17 34 1 18 1 18 18 35 18 35 2 17 2 17 2 16 2 58.5243 -63.0901 179.4282 -175.615 62.7706 -54.7111 -58.7845 -179.7704 62.799 174.5235 53.5377 -63.893 72.4714 -51.4062 -168.3225 -161.851 74.2713 -42.6449 -56.4347 -178.7248 63.9567 66.0746 -56.2155 -173.534 -176.9579 60.752 -56.5665 56.8591 -63.544 179.1237 176.6881 56.2849 -61.0473 -65.9132 173.6837 56.3514 53.9501 176.3787 -66.0649 175.4134 -62.158 55.3984 -66.027 56.4016 173.958 -54.1465 -176.5147 65.8904 65.7811 -56.587 -174.182 -175.5901 62.0418 -55.5531 167.3091 -70.0863 46.0935 -67.3057 55.2988 171.4786 48.0768 170.6814 -73.1388 -1.6769 178.802 -125.8085 54.6704 119.0104 -60.5107 1.0535 -178.8318 -179.4179 0.6968 179.9563 -0.1107 -0.1537 179.7792 -179.9549 0.2243 0.1613 -179.6596 179.9935 0.0131 0.0622 -179.9181 -0.0283 179.979 179.7959 -0.1968 0.1607 -179.8578 -179.8593 0.1221 179.8677 -0.1143 -0.1395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.06189999999987 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9.024218 3.094906 2.475392 4.161395 4.046199 1.787945 0.000000 11.430577 11.608217 6.670184 2.769276 3.343681 2.167860 2.813944 1.107257 2.181842 4.102923 5.019898 6.326345 7.479557 8.710279 7.608592 9.863517 8.910853 9.955644 4.046597 4.157958 2.480719 3.091878 3.837655 2.645883 0.000000 12.297154 12.809594 7.179067 3.450360 3.928349 2.175254 3.500011 1.106969 2.196860 4.622472 5.894694 7.092871 8.423777 9.565200 8.759508 10.827401 10.128037 11.083562 4.171564 4.972421 2.520464 2.481415 4.357276 3.837011 1.787703 0.000000 12.961665 12.887237 8.202737 3.950743 3.506177 3.504846 2.193653 2.195311 1.106379 5.399386 6.305291 7.762509 8.875101 10.194426 8.841441 11.312095 10.114927 11.279026 3.847256 4.343874 4.349881 3.839973 2.559273 2.503596 2.508101 2.560831 0.000000 12.315079 12.553444 7.352052 3.381937 2.830327 2.825267 2.181060 2.180951 1.109948 4.602240 5.725776 7.075777 8.313303 9.550898 8.479702 10.750808 9.816764 10.872630 2.663303 3.837414 3.837252 2.652307 2.499860 3.093408 3.094322 2.501070 1.781521 0.000000 7.936548 8.825823 2.876985 2.171224 2.713588 2.867456 4.184622 4.289243 4.643519 1.118710 2.185945 2.871879 4.277335 5.253485 4.986077 6.567794 6.361138 7.043109 2.545566 2.951145 3.178449 2.724804 4.825818 4.706427 4.800014 4.983442 5.738405 4.620476 0.000000 7.749788 8.746201 2.571850 2.108958 3.404327 2.551181 4.607555 3.996589 4.868886 1.104575 2.157021 2.693939 4.150201 5.075834 4.942589 6.418019 6.318408 6.950656 3.703556 3.724622 2.244493 2.904150 5.516695 4.814948 4.200784 4.625263 5.872951 5.134378 1.777564 0.000000 6.856061 6.894183 3.172088 2.869300 2.913803 4.292423 4.255754 5.323390 5.382373 2.200808 1.108442 2.154849 2.831462 4.167479 2.887233 5.182227 4.227020 5.207997 3.328800 2.202406 4.672891 4.641698 4.712746 4.345445 5.434766 6.311426 6.312806 5.700127 2.513658 3.089196 0.000000 6.907496 6.974815 3.144528 2.638607 3.351650 3.936517 4.410033 4.879460 5.337182 2.162594 1.109741 2.164067 2.883997 4.212383 2.966129 5.241674 4.309802 5.283319 4.119164 2.949585 3.990646 4.634765 5.161124 4.170966 4.681496 5.843830 6.176454 5.912183 3.089253 2.561305 1.771043 0.000000 2.915990 4.993384 2.441228 6.476117 7.195932 7.420736 8.618950 8.810637 9.409709 5.088602 4.189993 2.670640 2.167203 1.094576 3.432957 2.179860 3.918788 3.440683 7.393236 6.760099 7.149967 7.630354 9.235451 8.660333 8.855066 9.543071 10.411678 9.649112 5.165983 4.934650 4.615185 4.640802 0.000000 5.725724 4.934361 4.073868 4.764678 4.907166 6.199281 5.926259 7.062203 7.186577 4.177773 2.661957 2.820484 2.190830 3.447122 1.093683 3.915801 2.160595 3.424621 5.540374 4.027410 6.384461 6.767931 6.334997 5.629459 6.860631 8.096012 7.958448 7.712330 4.715842 4.731005 2.350593 2.431790 4.344341 0.000000 4.979870 2.879463 5.838575 7.261517 7.341409 8.687503 8.273900 9.520593 9.605856 6.610281 5.072020 4.752896 3.451029 3.917970 2.182701 3.433444 1.093728 2.166172 7.933642 6.384367 8.813524 9.254818 8.562347 7.889939 9.240311 10.560349 10.313303 10.149914 7.066178 7.062535 4.743267 4.830351 5.012450 2.498813 0.000000 0.9640285 0.0999125 0.0920765 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 55705 LenC2= 9147 LenP2D= 28771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.09D-04 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1592.30555456939 -1591.77682722087 0.528727348517 -1592.22528424707 -0.448457026206 -1592.33749140338 -0.112207156302 -1592.66496337302 -0.327471969647 -1592.66488115897 0.000082214053 -1592.67902850835 -0.014147349380 -1592.68054953271 -0.001521024358 -1592.68064445036 -0.000094917649 -1592.68065904060 -0.000014590241 -1592.68066144359 -0.000002402987 -1592.68057259533 0.000088848256 -1592.68057278300 -0.000000187673 -1592.68057279991 -0.000000016905 -1592.68057310457 -0.000000304662 -1592.68057311865 -0.000000014084 -1592.68057311920 -0.000000000541 -1592.68057311931 -0.000000000113 -1592.68057311935 -0.000000000040 -1592.68057312 19 1.587471971458e+03 -6.654403731892e+03 2.022672176727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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. -1.05713585e+00 9.39886169e-01 4.25779816e-02 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 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037840489 -0.024641238 -0.020154395 0.041140710 0.024442271 0.004718006 -0.003865652 -0.076692558 -0.010339070 -0.004774984 -0.014966281 -0.009920775 0.006170937 0.006944179 0.010375584 0.004662212 0.006882912 0.008630861 0.001482528 0.005969501 -0.003648721 -0.002868634 -0.002986020 0.005284135 -0.005208043 0.003136933 0.000499509 0.000073132 0.006499992 0.011401659 -0.009761666 0.001817918 0.000411327 0.010926392 0.069774668 0.007788231 -0.007438516 -0.007123727 -0.001295703 0.001679496 -0.005534751 -0.001736969 -0.006043416 0.008883343 0.003452194 -0.028072668 0.007722145 0.009465664 -0.004443220 0.005391396 0.004180810 -0.024802134 -0.008524366 0.000313450 -0.001720674 -0.005202746 -0.001948436 -0.001896356 -0.001596298 0.000162101 -0.000137028 0.001293494 -0.003305144 -0.001034908 -0.002139042 -0.005002824 -0.000248455 0.000228753 -0.002353986 0.000791741 -0.001803664 0.000349400 0.001617472 -0.000296045 -0.001335001 -0.001246260 -0.001852356 0.000045367 -0.000668422 0.000793589 0.000358089 0.000500903 -0.002065574 -0.001716610 -0.002078783 0.000174772 -0.002307060 -0.001550337 0.005735163 -0.002148981 0.002113834 -0.000969134 0.000398414 -0.000855271 -0.003077937 -0.002556330 -0.000628246 0.001436881 0.000883321 -0.001070340 0.001002153 0.000308584 0.001414166 0.001341674 0.000743299 0.076692558 0.013470528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1592.69825776156 -1592.69829661553 -0.000038853972 -1592.69829651074 0.000000104790 -1592.69829681959 -0.000000308856 -1592.69829686857 -0.000000048979 -1592.69829688233 -0.000000013761 -1592.69829688298 -0.000000000640 -1592.69829688304 -0.000000000060 -1592.69829688302 0.000000000014 -1592.69829688 9 1.586676097732e+03 -6.609589402585e+03 2.000666974229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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 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 -100.725579 -100.719880 -18.767348 -13.988513 -10.004183 -9.998278 -9.994301 -9.946673 -9.945995 -9.944150 -9.941571 -9.920906 -9.917874 -9.915156 -9.915125 -9.892075 -9.891608 -9.889929 -9.204490 -9.198774 -7.030581 -7.024953 -7.016588 -7.015718 -7.010751 -7.010050 -0.962947 -0.848970 -0.841202 -0.794108 -0.785576 -0.729741 -0.710726 -0.702319 -0.683313 -0.677800 -0.612777 -0.581162 -0.579710 -0.560087 -0.542063 -0.504791 -0.490673 -0.474581 -0.458050 -0.446412 -0.432529 -0.425676 -0.414025 -0.410987 -0.403831 -0.397869 -0.390244 -0.383127 -0.375891 -0.368311 -0.361186 -0.352481 -0.345533 -0.340177 -0.335541 -0.321410 -0.312960 -0.306073 -0.303552 -0.301863 -0.295005 -0.281412 -0.275525 -0.271990 -0.270385 -0.250585 -0.239682 -0.217566 -0.165739 -0.112663 -0.071636 -0.055273 -0.028332 0.002927 0.073457 0.077255 0.078669 0.086594 0.094845 0.100986 0.106876 0.119799 0.123250 0.125743 0.134987 0.138046 0.150046 0.152557 0.155878 0.156376 0.168966 0.179291 0.181920 0.188669 0.193992 0.198978 0.200677 0.201687 0.210379 0.212165 0.226652 0.231326 0.236984 0.245278 0.247833 0.251657 0.261982 0.272682 0.285410 0.290002 0.295494 0.301635 0.306794 0.309431 0.315140 0.320667 0.333897 0.340004 0.344660 0.349994 0.355409 0.358506 0.366824 0.369395 0.375263 0.381709 0.384153 0.399952 0.403620 0.411319 0.422288 0.427795 0.444036 0.457004 0.462223 0.474358 0.478948 0.480017 0.493118 0.499869 0.505482 0.515444 0.519841 0.542959 0.564437 0.575161 0.593115 0.608853 0.622163 0.637517 0.651577 0.660159 0.692806 0.705987 0.711180 0.726028 0.736567 0.788810 0.796735 0.808944 0.831911 0.841604 0.856183 0.869483 0.887784 0.900556 0.902951 0.935505 0.936081 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-0.45906 0.18811 0.00696 0.14696 0.65944 -1.02800 -0.80185 -1.27861 0.71352 0.57724 0.30521 -0.21027 -0.63528 2.31987 1.60803 -0.35474 2.26453 1.28651 0.73559 0.08069 0.08919 0.02994 -0.00031 0.00020 -0.04140 -0.07513 0.08384 -0.19444 0.15775 -0.01880 0.02418 -0.00496 -0.12247 -0.07680 -0.08703 0.02511 -0.02706 0.02972 0.02096 0.00356 -0.00255 0.02071 0.10810 -0.01034 0.02294 -0.04139 0.03068 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74384 1.22400 0.97490 1.00981 1.09372 0.92265 1.78929 1.79553 1.80242 0.22821 0.22773 0.22770 0.75374 0.83335 0.91532 0.68951 0.80319 0.96715 0.74384 1.22400 0.97488 1.00985 1.09416 0.92160 1.78594 1.79922 1.80209 0.22845 0.22737 0.22770 0.71130 0.88131 0.91123 0.62513 0.86411 0.96001 1.13255 0.85914 0.97678 0.87068 1.35041 1.05915 0.95332 0.45124 0.20993 0.35121 1.15942 0.83084 0.83091 0.76798 0.90605 0.96853 1.12815 0.06843 0.12712 0.28805 1.17434 0.81420 0.73107 0.62972 0.91424 0.86081 0.85104 0.11823 0.10984 0.14312 1.17435 0.81420 0.73179 0.62506 0.83159 0.86546 0.92563 0.06620 0.13012 0.20370 1.17429 0.81423 0.72371 0.62511 0.85842 0.88364 0.91741 0.06131 0.15379 0.18746 1.17429 0.81423 0.72363 0.62449 0.88422 0.88314 0.89237 0.11295 0.12080 0.16257 1.17430 0.81428 0.72418 0.61366 0.88253 0.87871 0.89237 0.15080 0.11807 0.14929 1.17432 0.81416 0.72981 0.64232 0.80756 0.88310 0.94217 0.01814 0.10265 0.23631 1.17423 0.81409 0.72354 0.65623 0.86683 0.90211 0.92259 0.09228 0.16818 0.21702 1.17465 0.81373 0.79036 0.36978 0.93294 0.85901 0.65937 0.04783 0.05505 0.17714 1.17438 0.81384 0.75456 0.47349 0.90337 0.91258 0.78544 -0.09666 -0.26536 0.22825 1.17437 0.81395 0.75392 0.55215 0.89566 0.97158 0.74580 0.00912 0.21032 0.19684 1.17438 0.81399 0.75298 0.57292 0.93749 0.92316 0.75232 0.10452 0.07798 0.23302 1.17444 0.81390 0.73838 0.70096 0.84212 0.86857 0.83913 0.00300 -0.12490 0.24262 1.17437 0.81404 0.75257 0.52662 0.89852 0.94560 0.77340 -0.06452 0.16899 0.22674 1.17448 0.81391 0.74615 0.66644 0.81063 0.90126 0.82722 0.00590 -0.09862 0.23758 0.50965 0.31901 0.52005 0.28003 0.51729 0.26686 0.51047 0.31940 0.51389 0.29372 0.51223 0.28439 0.51221 0.28363 0.51380 0.29233 0.51555 0.26957 0.51297 0.29695 0.51040 0.29466 0.51290 0.25203 0.50925 0.25259 0.50268 0.24151 0.50306 0.19078 0.51595 0.22600 0.51026 0.22749 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 Cl Cl O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.002073 0.007816 -0.214403 -0.075481 -0.346612 -0.368106 -0.399363 -0.392690 -0.398186 -0.350530 -0.537096 0.120147 0.316101 -0.323719 -0.342768 -0.098210 -0.216327 -0.084942 0.171344 0.199917 0.215849 0.170125 0.192385 0.203378 0.204165 0.193869 0.214875 0.190086 0.194941 0.235074 0.238156 0.255815 0.306160 0.258056 0.262247 0.00000 -1.13795084e+00 1.17553547e+00 -1.23963528e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8924 2.9879 -0.3151 4.1705 -129.0223 -122.4035 -122.4064 3.2628 1.5263 -0.9840 -4.4116 2.2072 2.2044 3.2628 1.5263 -0.9840 -310.0454 20.5405 -18.2110 -58.3413 -5.1119 -11.8101 -68.0654 -3.9403 -0.4194 4.7541 -13248.4193 -1307.1907 -290.1238 34.4362 -189.4643 47.7123 -11.8524 -172.8295 -11.0791 -2321.7030 -2228.3536 -265.1903 -3.7850 -56.0350 5.8437 0 -1592.6982969 6.999E-9 1.509E-5 -3.2799026,1.6410171,1.6388854,2.4258166,1.1347964,-0.7315982 C01 [X(C14H17Cl2N1O1)] -1.1379508 1.1755355 -0.1239635 @ 0.000017244 -0.000012523 -0.000021203 0.000024552 0.000019292 0.000015557 0.000007006 0.000020766 -0.000018038 -0.000004237 -0.000003079 0.000005452 -0.000008299 0.000005466 0.000004602 0.000008644 0.000003082 -0.000018354 0.000003073 0.000000838 0.000029516 -0.000001428 -0.000003144 0.000006849 0.000002582 -0.000012534 0.000001911 0.000007461 -0.000001867 -0.000015974 -0.000012166 0.000014665 -0.000041549 0.000011441 -0.000012646 0.000010511 -0.000003409 -0.000004649 -0.000023609 0.000005864 -0.000015053 -0.000014293 0.000004067 -0.000008077 0.000007502 -0.000016187 0.000056381 -0.000007881 0.000010296 0.000024538 0.000019331 -0.000042525 -0.000050329 -0.000008437 -0.000002471 0.000020861 0.000005532 0.000003899 0.000008646 0.000014066 -0.000000692 -0.000019508 -0.000014536 0.000001730 -0.000000874 -0.000014264 -0.000007700 0.000010428 0.000022413 -0.000001874 -0.000009035 0.000017978 -0.000000355 -0.000019592 0.000002545 -0.000002215 -0.000009141 -0.000009107 0.000003898 -0.000006236 0.000018864 -0.000001459 0.000006222 0.000004862 -0.000004180 0.000012622 -0.000006549 0.000005905 -0.000009579 -0.000013819 -0.000002676 0.000012045 0.000017798 -0.000003237 -0.000014917 0.000010102 -0.000001532 0.000006129 -0.000022849 0.000001988 -0.000003718 0.000012978 -0.000003009 -0.000005480 0.000022093 269.06189999999987 AuxInfo=1/0/N:9,7,8,15,17,11,5,6,10,14,13,18,16,12,2,1,4,3/E:(2,3)(7,8)/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:35ClClO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s3s11;s12;s13;s13;s1s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000214228 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H17Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.06189999999987 0 1 AuxInfo=1/0/N:9,7,8,15,17,11,5,6,10,14,13,18,16,12,2,1,4,3/E:(2,3)(7,8)/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:35ClClO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s3s11;s12;s13;s13;s1s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15944.inp" -scrdir="/scratch/" chk=000214228-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000214228 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000105 0.000033 0.091798 0.028421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.325974e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1429.5480407097 230 524 230 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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 0 269.06189999999987 AuxInfo=1/0/N:9,7,8,15,17,11,5,6,10,14,13,18,16,12,2,1,4,3/E:(2,3)(7,8)/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:35ClClO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s3s11;s12;s13;s13;s1s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.285807 0.000000 5.334782 6.835745 0.000000 9.111286 9.471316 4.262188 0.000000 9.687095 9.736759 5.135878 1.487174 0.000000 10.186394 10.802899 5.053446 1.488376 2.452646 0.000000 11.045379 10.848644 6.572636 2.501861 1.542286 2.928875 0.000000 11.496131 11.840236 6.504262 2.501245 2.930322 1.541404 2.530037 0.000000 12.009862 12.088782 7.167915 2.953925 2.542061 2.539329 1.545189 1.545597 0.000000 7.817087 8.512357 2.809450 1.483457 2.475300 2.454567 3.838936 3.823736 4.360733 0.000000 6.662774 7.035494 2.440416 2.505480 3.112977 3.806144 4.450377 4.972687 5.349401 1.539323 0.000000 5.270961 6.143306 1.265998 3.857252 4.560133 4.954393 5.954614 6.268483 6.775826 2.556299 1.527189 0.000000 4.107525 4.636150 2.405109 5.103498 5.628600 6.323502 6.945913 7.534321 7.945587 3.953151 2.608698 1.507973 0.000000 2.775369 4.116049 2.806319 6.337934 6.937108 7.444802 8.302261 8.741028 9.235891 5.061698 3.892196 2.506562 1.419459 0.000000 4.632102 4.092457 3.704948 5.392520 5.680029 6.763397 6.824727 7.773596 8.010651 4.543919 3.015809 2.574258 1.419851 2.448517 0.000000 1.809998 2.813802 4.209523 7.548119 8.049335 8.727761 9.356363 9.960698 10.392923 6.350522 5.057943 3.807517 2.449812 1.403275 2.822238 0.000000 4.125091 2.773976 4.859471 6.779158 7.000285 8.159685 8.079144 9.128860 9.326263 5.951414 4.424492 3.857318 2.454414 2.824369 1.408707 2.448111 0.000000 2.813721 1.805845 5.061065 7.740154 8.078965 9.044706 9.260503 10.136159 10.435905 6.727923 5.274455 4.337485 2.830566 2.441108 2.440922 1.414777 1.411168 0.000000 9.947937 10.195384 5.282587 2.157820 1.123792 2.749974 2.186094 3.360523 2.832755 2.777549 3.607704 4.879846 6.020003 7.235352 6.210741 8.390305 7.529796 8.521198 0.000000 9.055372 8.853363 4.966145 2.121263 1.105662 3.404764 2.177762 3.928742 3.498269 2.678871 2.729226 4.171446 5.007603 6.362314 4.864141 7.360777 6.117465 7.258174 1.793213 0.000000 9.938181 10.759704 4.801489 2.112251 3.398080 1.105932 3.927273 2.183813 3.500677 2.629990 3.948114 4.868289 6.259359 7.267497 6.831894 8.573695 8.213047 8.993615 3.746047 4.218692 0.000000 10.465064 11.271087 5.206609 2.162412 2.752514 1.122917 3.355822 2.182394 2.825026 2.765338 4.253845 5.274559 6.710963 7.753487 7.265493 9.080472 8.672915 9.490244 2.571693 3.755344 1.794983 0.000000 11.562801 11.195105 7.284123 3.450202 2.175541 3.925096 1.107150 3.499888 2.196206 4.642767 5.124557 6.609588 7.501534 8.865454 7.270893 9.854485 8.453523 9.673845 2.483847 2.510756 4.969451 4.163637 0.000000 10.960728 10.550709 6.744542 2.773893 2.168775 3.346898 1.107285 2.814634 2.180333 4.122102 4.482857 6.005706 6.862952 8.253997 6.592945 9.228709 7.783558 9.024218 3.094906 2.475393 4.161396 4.046199 1.787945 0.000000 11.430578 11.608218 6.670184 2.769276 3.343682 2.167859 2.813943 1.107257 2.181842 4.102924 5.019898 6.326346 7.479557 8.710279 7.608593 9.863518 8.910853 9.955645 4.046597 4.157958 2.480720 3.091878 3.837655 2.645883 0.000000 12.297154 12.809593 7.179066 3.450360 3.928349 2.175253 3.500010 1.106969 2.196860 4.622472 5.894693 7.092871 8.423777 9.565199 8.759507 10.827401 10.128036 11.083563 4.171563 4.972421 2.520464 2.481415 4.357275 3.837011 1.787702 0.000000 12.961665 12.887236 8.202737 3.950743 3.506177 3.504845 2.193652 2.195311 1.106378 5.399386 6.305291 7.762509 8.875100 10.194425 8.841441 11.312095 10.114926 11.279026 3.847256 4.343874 4.349881 3.839973 2.559272 2.503596 2.508101 2.560831 0.000000 12.315080 12.553444 7.352053 3.381937 2.830327 2.825267 2.181060 2.180951 1.109948 4.602241 5.725776 7.075778 8.313302 9.550898 8.479702 10.750809 9.816764 10.872631 2.663303 3.837414 3.837252 2.652307 2.499859 3.093408 3.094322 2.501069 1.781521 0.000000 7.936548 8.825823 2.876985 2.171223 2.713588 2.867457 4.184622 4.289243 4.643520 1.118710 2.185945 2.871879 4.277334 5.253485 4.986076 6.567794 6.361138 7.043110 2.545565 2.951144 3.178448 2.724803 4.825818 4.706428 4.800014 4.983441 5.738405 4.620476 0.000000 7.749789 8.746201 2.571850 2.108957 3.404327 2.551181 4.607554 3.996589 4.868886 1.104575 2.157022 2.693940 4.150201 5.075834 4.942589 6.418020 6.318408 6.950657 3.703555 3.724621 2.244492 2.904149 5.516695 4.814948 4.200783 4.625263 5.872950 5.134378 1.777565 0.000000 6.856061 6.894182 3.172087 2.869300 2.913804 4.292424 4.255754 5.323390 5.382374 2.200808 1.108441 2.154849 2.831462 4.167479 2.887232 5.182227 4.227020 5.207997 3.328800 2.202406 4.672891 4.641698 4.712747 4.345446 5.434767 6.311426 6.312806 5.700127 2.513658 3.089196 0.000000 6.907496 6.974815 3.144528 2.638607 3.351650 3.936517 4.410033 4.879460 5.337183 2.162594 1.109741 2.164068 2.883997 4.212383 2.966129 5.241675 4.309801 5.283319 4.119164 2.949584 3.990647 4.634765 5.161124 4.170967 4.681496 5.843829 6.176454 5.912183 3.089253 2.561306 1.771043 0.000000 2.915991 4.993383 2.441227 6.476116 7.195932 7.420736 8.618949 8.810636 9.409708 5.088601 4.189992 2.670639 2.167202 1.094575 3.432956 2.179860 3.918787 3.440683 7.393235 6.760098 7.149966 7.630353 9.235451 8.660332 8.855066 9.543070 10.411677 9.649112 5.165982 4.934650 4.615184 4.640802 0.000000 5.725724 4.934362 4.073867 4.764677 4.907166 6.199281 5.926258 7.062203 7.186577 4.177773 2.661957 2.820484 2.190830 3.447122 1.093683 3.915802 2.160596 3.424622 5.540373 4.027410 6.384460 6.767930 6.334997 5.629459 6.860631 8.096011 7.958448 7.712330 4.715841 4.731005 2.350593 2.431789 4.344340 0.000000 4.979869 2.879463 5.838574 7.261517 7.341409 8.687503 8.273900 9.520593 9.605857 6.610281 5.072020 4.752896 3.451029 3.917970 2.182700 3.433444 1.093728 2.166171 7.933642 6.384366 8.813524 9.254817 8.562347 7.889940 9.240311 10.560349 10.313303 10.149914 7.066178 7.062534 4.743266 4.830351 5.012449 2.498813 0.000000 C14H17Cl2NO 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 0 269.06189999999987 AuxInfo=1/0/N:9,7,8,15,17,11,5,6,10,14,13,18,16,12,2,1,4,3/E:(2,3)(7,8)/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:35ClClO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s3s11;s12;s13;s13;s1s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9640287 0.0999125 0.0920765 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= 11325 NPrTT= 55705 LenC2= 9147 LenP2D= 28771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.09D-04 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1592.34020714725 -1591.70370918709 0.636497960164 -1592.29070512641 -0.586995939327 -1592.64235512207 -0.351649995653 -1592.67807134474 -0.035716222671 -1592.69512808487 -0.017056740133 -1592.69735761034 -0.002229525470 -1592.69812133553 -0.000763725185 -1592.69816857831 -0.000047242779 -1592.69817523758 -0.000006659276 -1592.69826845678 -0.000093219200 -1592.69826634115 0.000002115637 -1592.69826926555 -0.000002924406 -1592.69826923585 0.000000029705 -1592.69826935773 -0.000000121882 -1592.69826936979 -0.000000012063 -1592.69826937002 -0.000000000225 -1592.69826937010 -0.000000000088 -1592.69826937010 -0.000000000001 -1592.69826937 19 1.586676259498e+03 -6.609589653729e+03 2.000667084151e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036447. 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 4.47D+02 9.92D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.32D+02 2.84D+00. 105 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 7.75D-01 1.64D-01. 105 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 2.34D-03 5.79D-03. 65 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 4.33D-07 5.29D-05. 9 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 2.34D-11 4.45D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 3.55D-15 5.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 496 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.745 7.234 177.172 -0.143 2.689 103.227 417.425 24.578 364.260 3.648 15.367 171.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2242.500S 2017-11-25T13:36:40.000+01:00 -100.72558 -100.71988 -18.76735 -13.98851 -10.00418 -9.99828 -9.99430 -9.94667 -9.94599 -9.94415 -9.94157 -9.92090 -9.91787 -9.91515 -9.91512 -9.89207 -9.89161 -9.88993 -9.20449 -9.19877 -7.03058 -7.02495 -7.01659 -7.01572 -7.01075 -7.01005 -0.96295 -0.84897 -0.84120 -0.79411 -0.78557 -0.72974 -0.71073 -0.70232 -0.68331 -0.67780 -0.61278 -0.58116 -0.57971 -0.56009 -0.54206 -0.50479 -0.49067 -0.47458 -0.45805 -0.44641 -0.43253 -0.42568 -0.41402 -0.41099 -0.40383 -0.39787 -0.39024 -0.38313 -0.37589 -0.36831 -0.36119 -0.35248 -0.34553 -0.34017 -0.33554 -0.32141 -0.31296 -0.30607 -0.30355 -0.30187 -0.29500 -0.28141 -0.27552 -0.27199 -0.27039 -0.25059 -0.23968 -0.21756 -0.16574 -0.11266 -0.07164 -0.05527 -0.02833 0.00293 0.07346 0.07726 0.07867 0.08660 0.09485 0.10099 0.10688 0.11980 0.12326 0.12574 0.13499 0.13805 0.15005 0.15256 0.15588 0.15638 0.16897 0.17929 0.18192 0.18867 0.19399 0.19898 0.20068 0.20169 0.21038 0.21217 0.22666 0.23133 0.23699 0.24528 0.24785 0.25167 0.26198 0.27269 0.28542 0.29000 0.29550 0.30162 0.30680 0.30944 0.31514 0.32067 0.33390 0.34001 0.34466 0.35000 0.35542 0.35851 0.36683 0.36941 0.37527 0.38172 0.38416 0.39995 0.40362 0.41133 0.42229 0.42780 0.44404 0.45700 0.46223 0.47436 0.47895 0.48002 0.49312 0.49987 0.50548 0.51545 0.51984 0.54296 0.56445 0.57516 0.59312 0.60886 0.62216 0.63752 0.65158 0.66016 0.69281 0.70599 0.71118 0.72603 0.73656 0.78880 0.79674 0.80894 0.83191 0.84161 0.85619 0.86948 0.88778 0.90055 0.90295 0.93551 0.93609 0.95699 0.95811 0.97331 0.99882 1.00770 1.01999 1.02758 1.04147 1.05610 1.08601 1.10039 1.10953 1.13279 1.14053 1.14170 1.15151 1.16839 1.19159 1.20386 1.20851 1.25038 1.29004 1.30440 1.39088 1.40313 1.43802 1.47920 1.59472 1.66100 5.83990 5.84177 5.87647 5.88196 5.90494 5.94163 8.74018 8.89144 22.27026 22.46716 22.49095 22.53315 22.56283 22.58295 22.58651 22.61090 22.65338 22.66710 22.67032 22.67425 22.68379 22.75422 31.55730 41.53013 217.63631 217.80436 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 Cl Cl O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.002086 0.007812 -0.214402 -0.075544 -0.346592 -0.367966 -0.399288 -0.392711 -0.398209 -0.350480 -0.537084 0.120125 0.316168 -0.323734 -0.342797 -0.098178 -0.216338 -0.084957 0.171334 0.199908 0.215818 0.170087 0.192374 0.203350 0.204165 0.193876 0.214868 0.190076 0.194920 0.235055 0.238149 0.255811 0.306167 0.258050 0.262255 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 Cl Cl O N C C C C C C C C C C C C C C -0.002086 0.007812 -0.214402 -0.075544 0.024650 0.017939 -0.003564 0.005330 0.006735 0.079494 -0.043125 0.120125 0.316168 -0.017566 -0.084747 -0.098178 0.045916 -0.084957 0.00000 -1.14619464e+00 1.16736024e+00 -1.25953004e-01 2.74744961e+02 7.23419858e+00 1.77171694e+02 -1.42706957e-01 2.68869208e+00 1.03226693e+02 -12.9935 -1.0611 -0.0015 -0.0014 0.0007 3.7944 13.9985 20.5889 41.1885 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2301 20.2254 41.1633 59.6255 72.1600 101.5261 119.4376 157.2642 163.7066 188.3171 193.0059 225.8512 255.8533 268.6021 301.1071 307.2607 372.5830 396.8492 425.3857 436.4716 441.9331 447.5736 491.3079 503.4291 515.1661 550.5993 601.8541 657.1409 695.1849 707.2399 760.4910 785.0802 800.2179 822.7871 832.3905 854.4215 858.6380 907.8627 933.2907 956.0324 958.4702 982.8955 999.5267 1014.5993 1029.9068 1050.1752 1069.6653 1093.2390 1107.6438 1115.2085 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