Gaussian 09 GINC-KIMIK2024 CBGUSER 000244929 EM64L-G09RevD.01 23-Jan-2018 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 315.0673999999998 0 1 AuxInfo=1/0/N:21,20,16,17,12,13,14,9,10,11,15,8,18,19,1,2,7,6,4,5,3/E:(6,7)(8,9)(15,16)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:39ClClOO1O1NNC3CCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s8;s8;s1s9;s2s10;s7s11;s12;s15s16;s4s7;s3s5s18;s3;s20;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s16;s17;s7;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7931.inp" -scrdir="/scratch/" chk=000244929.chk nprocshared=4 mem=7GB #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 000244929 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 35 35 16 16 16 14 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 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 20 20 20 21 21 21 13 14 19 20 18 19 8 9 10 15 18 34 11 12 13 22 23 14 24 25 15 26 16 27 28 29 30 31 17 17 32 33 19 21 35 36 37 38 39 1.7906 1.7865 1.3684 1.4684 1.206 1.1982 1.4152 1.4857 1.4817 1.4357 1.3975 1.0291 1.4103 1.4176 1.5329 1.1137 1.1162 1.5332 1.1151 1.1182 1.4077 1.0855 1.391 1.0867 1.1058 1.1072 1.1052 1.108 1.4003 1.3979 1.0925 1.0923 1.5548 1.5121 1.106 1.1045 1.097 1.1012 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 8 8 9 15 15 18 6 6 11 6 6 6 13 13 22 6 6 6 14 14 24 8 8 15 8 8 16 1 1 1 9 9 28 2 2 2 10 10 30 7 7 11 12 12 17 15 15 16 4 4 7 3 3 5 3 3 3 21 21 35 20 20 20 37 37 38 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 20 20 20 21 21 21 21 21 21 20 9 10 10 18 34 34 11 12 12 13 22 23 22 23 23 14 24 25 24 25 25 15 26 26 16 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 17 17 17 32 32 16 33 33 7 19 19 5 18 18 21 35 36 35 36 36 37 38 39 38 39 39 118.4809 120.0375 120.0363 115.1362 125.5689 116.2558 117.9421 120.328 120.194 119.3763 108.1644 110.9921 111.6057 110.0536 110.4434 105.5865 112.3712 108.9132 109.0428 110.5191 110.1826 105.5718 119.2876 120.6594 120.0523 119.8233 120.8359 119.3312 107.8984 108.204 108.2501 112.2096 112.2764 107.8618 107.9778 108.0124 108.1271 112.5723 112.0808 107.9095 116.3676 122.1716 121.4568 121.5854 119.4138 119.0009 118.4682 121.2601 120.2711 126.669 121.1626 112.1482 124.686 107.6208 127.6931 109.9585 100.4464 108.1806 113.5932 112.9067 110.9267 112.0116 111.4134 111.2869 107.3258 107.479 107.0698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 19 19 19 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 18 18 34 34 15 15 34 34 6 6 12 12 6 6 11 11 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 8 8 26 26 8 8 27 27 7 7 11 11 12 12 32 32 4 4 7 7 3 3 3 35 35 35 36 36 36 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 20 20 20 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 5 18 21 35 36 11 12 11 12 13 22 23 13 22 23 14 24 25 14 24 25 11 17 11 17 4 19 4 19 15 26 15 26 16 27 16 27 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 7 17 7 17 17 32 17 32 16 33 16 33 15 33 15 33 3 5 3 5 37 38 39 37 38 39 37 38 39 1.828 -178.0433 -76.256 163.7475 47.4632 -13.4442 170.2455 -167.7485 15.9412 94.9023 -144.2718 -26.7875 -109.5937 11.2322 128.7165 73.9942 -163.2062 -48.4689 -81.5101 41.2894 156.0268 -177.8247 2.8884 -3.5119 177.2012 1.9838 -176.3813 -172.2423 9.3925 -175.8197 3.8678 0.5206 -179.7918 175.7834 -3.0769 -0.562 -179.4222 -176.7299 64.162 -57.5249 61.8622 -57.2458 -178.9327 -54.3264 -173.4345 64.8786 179.446 60.3054 -61.5662 57.5552 -61.5854 176.543 -58.7374 -177.878 60.2504 -179.6112 -0.3189 0.6992 179.9916 0.3978 -179.6682 179.2752 -0.7907 179.3971 -0.8793 0.1461 179.8697 -0.1861 -179.9125 179.8796 0.1532 135.1686 -44.6977 -46.3638 133.7699 -52.7593 67.4775 -173.104 58.901 179.1377 -61.4437 -173.6779 -53.4411 65.9774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72124 LenC2= 11741 LenP2D= 35974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.46D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00279 0.00332 0.00385 0.00606 0.00629 0.00781 0.00846 0.01197 0.01299 0.01605 0.01759 0.01803 0.01923 0.01926 0.02009 0.02035 0.02076 0.02107 0.02131 0.02166 0.02504 0.04209 0.04234 0.04458 0.04851 0.05134 0.05382 0.05404 0.05440 0.05477 0.05601 0.05645 0.05715 0.05725 0.05885 0.08999 0.09074 0.11652 0.12665 0.12768 0.13759 0.14999 0.15889 0.15992 0.16000 0.16000 0.16000 0.16000 0.16005 0.16022 0.16027 0.16075 0.16162 0.20179 0.21527 0.21944 0.22009 0.22210 0.22272 0.22917 0.23124 0.23553 0.23703 0.24833 0.24964 0.24999 0.25010 0.25162 0.25340 0.26457 0.27024 0.27284 0.28291 0.29137 0.29316 0.31121 0.31806 0.32063 0.32168 0.32474 0.32823 0.32952 0.33028 0.33049 0.33109 0.33168 0.33380 0.33531 0.33916 0.34016 0.34209 0.34511 0.34530 0.35198 0.35363 0.35657 0.36648 0.40603 0.41206 0.42605 0.43016 0.43845 0.44610 0.45287 0.45812 0.46920 0.51648 0.52481 0.91752 1.04225 RFO step: Lambda=-6.46777573D-07. 1 2 3 0.00257392 0.00000471 0.00000000 0.00000333 0.00000252 0.00000252 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.57669 3.57354 2.65538 2.83735 2.38211 2.34771 2.67499 2.78039 2.78349 2.68738 2.62011 1.93982 2.68938 2.70166 2.91212 2.08659 2.08803 2.91180 2.08683 2.08681 2.68181 2.07022 2.66021 2.06586 2.07878 2.07738 2.07920 2.07733 2.68053 2.66404 2.07040 2.05993 2.92766 2.89114 2.08130 2.08612 2.08544 2.08375 2.08939 2.03632 2.11914 2.11693 2.04708 2.23941 2.04917 1.99460 2.11327 2.11478 2.05514 1.93401 1.90757 1.93857 1.90413 1.92035 1.85735 1.93675 1.90512 1.93819 1.90352 1.91975 1.85853 2.11385 2.10594 2.06339 2.09876 2.11276 2.07166 1.90872 1.84722 1.84821 1.96034 1.96483 1.92719 1.90685 1.84734 1.84921 1.96028 1.96423 1.92864 2.03147 2.14236 2.10934 2.13498 2.07238 2.07581 2.05426 2.09979 2.12914 2.21295 2.09986 1.97037 2.16900 1.93897 2.17518 1.93049 1.80776 1.88283 1.96341 1.94789 1.92504 1.93979 1.93607 1.90980 1.90306 1.88763 1.88607 -0.02221 3.12728 -1.50039 2.67527 0.63451 -0.04007 3.10224 3.10993 -0.03095 1.47163 -2.71261 -0.66851 -1.67804 0.42090 2.46501 1.46299 -2.72187 -0.67804 -1.67053 0.42779 2.47162 -3.14002 -0.00420 0.00603 -3.14133 0.00080 -3.13815 3.13804 -0.00091 3.13466 -0.01074 -0.00762 3.13016 3.14084 -0.00457 -0.00006 3.13772 -3.09579 1.14202 -1.04645 1.08641 -0.95897 3.13575 -0.94510 -2.99048 1.10424 -3.13087 1.10803 -1.08187 1.05304 -0.99125 3.10204 -0.97920 -3.02349 1.06980 -3.13764 0.00961 0.00767 -3.12827 0.00609 -3.14112 -3.13177 0.00420 -3.13912 0.00311 -0.00355 3.13869 -0.00425 3.13669 -3.14021 0.00072 3.12819 -0.00547 -0.01586 3.13367 -0.98809 1.13227 -3.07162 1.02408 -3.13875 -1.05945 -3.08445 -0.96409 1.11521 -0.00004 -0.00001 0.00007 0.00006 0.00007 0.00013 0.00004 0.00003 0.00003 -0.00005 -0.00001 0.00007 0.00000 0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00005 0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00005 -0.00004 -0.00001 0.00002 -0.00007 0.00001 0.00002 -0.00003 -0.00004 -0.00003 0.00000 0.00020 0.00000 0.00007 -0.00007 -0.00010 0.00003 0.00007 -0.00003 0.00007 -0.00004 0.00008 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0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00004 -0.00005 0.00005 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00012 -0.00013 0.00002 0.00009 0.00003 0.00007 0.00016 0.00010 0.00006 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00013 0.00008 -0.00003 -0.00012 -0.00007 -0.00003 0.00010 0.00010 -0.00002 -0.00008 -0.00005 0.00006 0.00005 -0.00010 0.00003 0.00000 0.00008 0.00004 -0.00006 -0.00005 -0.00002 0.00001 0.00003 0.00003 -0.00006 0.00005 -0.00001 -0.00004 0.00008 0.00009 0.00005 -0.00011 -0.00005 -0.00004 0.00005 0.00007 0.00006 -0.00009 -0.00005 -0.00002 0.00005 -0.00007 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00008 0.00007 0.00000 -0.00002 0.00006 -0.00004 0.00011 -0.00003 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-0.00050 -0.00021 -0.00028 -0.00038 -0.00008 -0.00015 3.57612 3.57316 2.65544 2.83753 2.38216 2.34787 2.67511 2.78045 2.78362 2.68734 2.62014 1.93995 2.68934 2.70170 2.91212 2.08667 2.08798 2.91179 2.08696 2.08671 2.68179 2.07015 2.66018 2.06576 2.07877 2.07735 2.07914 2.07735 2.68043 2.66396 2.07037 2.05996 2.92744 2.89121 2.08136 2.08603 2.08533 2.08363 2.08937 2.03706 2.11914 2.11721 2.04682 2.23911 2.04916 1.99491 2.11306 2.11512 2.05500 1.93445 1.90761 1.93823 1.90400 1.92036 1.85732 1.93663 1.90547 1.93818 1.90345 1.91959 1.85857 2.11390 2.10592 2.06337 2.09882 2.11287 2.07148 1.90910 1.84766 1.84856 1.95970 1.96465 1.92695 1.90713 1.84773 1.84959 1.95978 1.96391 1.92852 2.03166 2.14211 2.10940 2.13500 2.07240 2.07577 2.05420 2.09975 2.12923 2.21269 2.09996 1.97053 2.16883 1.93936 2.17498 1.93085 1.80746 1.88265 1.96331 1.94798 1.92513 1.93992 1.93618 1.90956 1.90316 1.88751 1.88609 -0.02222 3.12597 -1.50054 2.67523 0.63458 -0.03971 3.10115 3.10812 -0.03420 1.47208 -2.71202 -0.66814 -1.67551 0.42357 2.46746 1.46146 -2.72334 -0.67927 -1.67414 0.42424 2.46831 -3.13836 -0.00175 0.00261 3.13922 0.00135 -3.13699 -3.13963 0.00521 3.13374 -0.01178 -0.00715 3.13051 3.14152 -0.00394 -0.00077 3.13695 -3.09713 1.14027 -1.04722 1.08483 -0.96095 3.13473 -0.94657 -2.99235 1.10334 -3.13106 1.10747 -1.08161 1.05254 -0.99211 3.10200 -0.97960 -3.02425 1.06985 -3.13679 0.00969 0.00864 -3.12806 0.00651 -3.14090 -3.13130 0.00447 -3.14034 0.00100 -0.00395 3.13739 -0.00410 3.13775 -3.13986 0.00199 3.12618 -0.00879 -0.01843 3.12978 -0.98839 1.13227 -3.07169 1.02358 -3.13896 -1.05973 -3.08483 -0.96418 1.11505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000036 0.009944 0.002574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.497489e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 20 20 20 21 21 21 13 14 19 20 18 19 8 9 10 15 18 34 11 12 13 22 23 14 24 25 15 26 16 27 28 29 30 31 17 17 32 33 19 21 35 36 37 38 39 1.8927 1.891 1.4052 1.5015 1.2606 1.2424 1.4155 1.4713 1.473 1.4221 1.3865 1.0265 1.4232 1.4297 1.541 1.1042 1.1049 1.5409 1.1043 1.1043 1.4192 1.0955 1.4077 1.0932 1.1 1.0993 1.1003 1.0993 1.4185 1.4098 1.0956 1.0901 1.5493 1.5299 1.1014 1.1039 1.1036 1.1027 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 8 8 9 15 15 18 6 6 11 6 6 6 13 13 22 6 6 6 14 14 24 8 8 15 8 8 16 1 1 1 9 9 28 2 2 2 10 10 30 7 7 11 12 12 17 15 15 16 4 4 7 3 3 5 3 3 3 21 21 35 20 20 20 37 37 38 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 20 20 20 21 21 21 21 21 21 20 9 10 10 18 34 34 11 12 12 13 22 23 22 23 23 14 24 25 24 25 25 15 26 26 16 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 17 17 17 32 32 16 33 33 7 19 19 5 18 18 21 35 36 35 36 36 37 38 39 38 39 39 116.6723 121.4179 121.2914 117.289 128.3088 117.4085 114.2823 121.0815 121.1679 117.7506 110.8106 109.2957 111.0716 109.0987 110.0279 106.4186 110.9679 109.1556 111.0502 109.0635 109.9933 106.4862 121.1146 120.6614 118.2237 120.2501 121.0524 118.6971 109.3617 105.838 105.8949 112.3193 112.5764 110.4197 109.2546 105.8448 105.9521 112.3159 112.542 110.503 116.3949 122.7479 120.8564 122.3252 118.7388 118.9352 117.7005 120.3089 121.9906 126.7928 120.3132 112.8938 124.2748 111.0947 124.6288 110.6089 103.5769 107.8782 112.4951 111.6057 110.2964 111.1417 110.9289 109.4236 109.0371 108.1531 108.0639 -DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 20 20 19 19 19 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 18 18 34 34 15 15 34 34 6 6 12 12 6 6 11 11 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 8 8 26 26 8 8 27 27 7 7 11 11 12 12 32 32 4 4 7 7 3 3 3 35 35 35 36 36 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 19 19 20 20 20 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 5 18 21 35 36 11 12 11 12 13 22 23 13 22 23 14 24 25 14 24 25 11 17 11 17 4 19 4 19 15 26 15 26 16 27 16 27 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 7 17 7 17 17 32 17 32 16 33 16 33 15 33 15 33 3 5 3 5 37 38 39 37 38 39 37 38 -1.2728 179.1797 -85.966 153.2815 36.3545 -2.2958 177.7453 178.1857 -1.7733 84.3183 -155.4211 -38.3025 -96.1446 24.1159 141.2345 83.8233 -155.9517 -38.8487 -95.7144 24.5106 141.6136 -179.9102 -0.2407 0.3457 180.0152 0.0456 -179.8029 -180.2036 -0.0521 179.6029 -0.6153 -0.4368 179.345 179.957 -0.2617 -0.0033 179.778 -177.3756 65.4329 -59.9569 62.2465 -54.945 179.6652 -54.1504 -171.3419 63.2682 -179.3856 63.4852 -61.9865 60.3346 -56.7945 177.7338 -56.1038 -173.233 61.2953 -179.7734 0.5504 0.4396 -179.2367 0.349 -179.9727 -179.4375 0.2409 -179.8586 0.1782 -0.2034 179.8334 -0.2433 179.7192 -179.921 0.0415 179.232 -0.3136 -0.9086 179.5458 -56.6134 64.8742 -175.9908 58.6755 -179.837 -60.7019 -176.7261 -55.2385 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.0673999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74381 1.22407 0.97366 1.01217 1.08045 0.92169 1.80211 1.78517 1.80140 0.22756 0.22862 0.22757 0.91337 0.70120 0.90469 0.94467 0.58256 0.94058 0.74381 1.22406 0.97373 1.01204 1.08170 0.92229 1.78417 1.80158 1.80286 0.22864 0.22753 0.22742 0.68937 0.90742 0.92353 0.55466 0.92777 0.97079 1.13234 0.85933 0.94798 0.87530 1.17011 1.05794 1.21648 0.38581 0.21610 0.40830 1.13244 0.85922 0.97467 0.83830 1.31759 1.07529 1.02101 0.40902 0.18739 0.35723 1.13247 0.85918 0.97817 0.83214 1.11351 1.23739 1.05709 0.25559 0.39604 0.29740 1.15916 0.83109 0.80853 0.76126 0.92876 0.92697 1.21612 0.04689 0.06678 0.44513 1.15917 0.83109 0.82402 0.76189 0.96525 0.99183 1.15315 0.11840 0.18756 0.47946 1.17439 0.81404 0.76861 0.29010 0.88300 0.90049 0.79575 -0.18816 -0.15922 0.18689 1.17434 0.81421 0.73284 0.64745 0.96005 0.77657 0.89105 0.20409 0.06907 0.11163 1.17435 0.81422 0.73305 0.64212 0.78920 0.95048 0.88468 0.11692 0.21164 0.08612 1.17419 0.81402 0.73573 0.57346 0.90597 0.92324 0.84967 0.18351 0.18659 0.29648 1.17426 0.81410 0.74536 0.52173 0.94338 0.89906 0.81733 0.16070 0.06353 0.26998 1.17439 0.81408 0.73463 0.76481 0.96557 0.73725 0.92179 0.31302 0.06570 0.13743 1.17436 0.81414 0.73210 0.76507 0.75440 0.95768 0.92383 0.07652 0.29016 0.13419 1.17439 0.81396 0.76666 0.30567 0.81851 0.95151 0.80567 -0.13369 -0.24518 0.19163 1.17439 0.81403 0.75370 0.54740 0.92620 0.94659 0.74600 -0.03774 0.13065 0.23959 1.17427 0.81409 0.74611 0.55539 0.95004 0.91247 0.79498 0.09084 0.11066 0.23991 1.17444 0.81406 0.79012 0.25566 0.87875 0.87774 0.77000 0.12376 0.06236 0.14715 1.17454 0.81383 0.80554 0.27688 0.89301 0.80728 0.78476 0.13275 0.09053 0.11223 1.17443 0.81420 0.75394 0.59279 0.81575 0.82263 0.94724 0.11499 0.09707 0.12371 1.17419 0.81440 0.72751 0.67039 0.93301 0.91725 0.88757 0.22204 0.18968 0.14556 0.51031 0.23734 0.50926 0.25007 0.50937 0.24070 0.50870 0.24579 0.52073 0.24576 0.52043 0.24446 0.50837 0.21638 0.50853 0.19918 0.51008 0.22057 0.50732 0.19629 0.51741 0.25221 0.50521 0.18704 0.48749 0.18095 0.51412 0.26026 0.51094 0.25485 0.51115 0.26645 0.50809 0.22807 0.50925 0.25897 1.1405 4.2441 0.7379 4.4561 -146.1371 -146.9088 -140.5080 -20.1036 -1.4180 -3.4260 -1.6191 -2.3908 4.0099 -20.1036 -1.4180 -3.4260 -290.8462 -153.0731 -21.5527 -71.9394 92.1606 64.6188 -58.1360 -24.7666 -15.3546 -3.6891 -12105.2483 -3654.7986 -606.9631 -330.2242 104.1966 -267.4924 -273.6155 92.0554 -185.4909 -2451.0829 -2042.4113 -690.5027 -125.4751 23.3186 6.5409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.0673999999998 AuxInfo=1/0/N:21,20,16,17,12,13,14,9,10,11,15,8,18,19,1,2,7,6,4,5,3/E:(6,7)(8,9)(15,16)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:39ClClOO1O1NNC3CCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s8;s8;s1s9;s2s10;s7s11;s12;s15s16;s4s7;s3s5s18;s3;s20;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s16;s17;s7;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.411834 0.000000 6.806524 10.821428 0.000000 8.591615 10.071008 3.605368 0.000000 9.025820 12.198308 2.341834 2.892228 0.000000 4.150843 4.151389 6.870085 6.790799 8.479284 0.000000 6.261344 8.618178 2.594671 2.367478 3.619082 4.885350 0.000000 4.946969 4.958619 6.000617 5.450030 7.356311 1.415545 3.738648 0.000000 2.809101 5.008960 6.621640 7.305036 8.528367 1.471318 5.120180 2.517914 0.000000 5.028147 2.805711 8.318612 7.946373 9.840984 1.472960 6.224136 2.517793 2.514281 0.000000 4.770594 6.319689 4.578236 4.415564 6.020593 2.471679 2.414696 1.423159 2.917877 3.825658 0.000000 6.318029 4.798560 6.752661 5.383806 7.723820 2.478399 4.242785 1.429659 3.831857 2.920972 2.442141 0.000000 1.892700 6.014834 6.582503 7.563487 8.566051 2.480047 5.350479 3.284688 1.541030 3.383875 3.427062 4.564712 0.000000 6.032398 1.891036 8.980142 8.450631 10.421537 2.483585 6.853693 3.282396 3.382121 1.540858 4.555354 3.426046 4.606057 0.000000 6.012080 7.307920 3.980316 3.024912 4.951871 3.772032 1.422101 2.475224 4.336697 4.992880 1.419155 2.822656 4.746056 5.608834 0.000000 7.277445 6.041461 6.343919 4.310457 6.910894 3.759889 3.749323 2.460357 4.977953 4.328591 2.801828 1.407720 5.600425 4.733460 2.420453 0.000000 7.183472 7.207655 5.058112 2.943412 5.501913 4.297660 2.493360 2.882117 5.217309 5.217453 2.467994 2.468083 5.711874 5.703729 1.418476 1.409751 0.000000 7.548558 9.804505 2.437559 1.260560 2.476109 6.214280 1.386501 4.988776 6.505898 7.502580 3.748100 5.254195 6.697520 8.078629 2.527711 4.453236 3.050721 0.000000 7.846198 11.041641 1.405166 2.441431 1.242357 7.262713 2.448235 6.179389 7.286304 8.642703 4.817170 6.647527 7.342884 9.249605 3.835185 5.959675 4.571742 1.549253 0.000000 7.421886 12.108094 1.501461 4.898639 2.796728 8.114627 4.092549 7.366144 7.678350 9.582564 5.946721 8.203712 7.534233 10.248311 5.463132 7.841314 6.559152 3.836674 2.474470 0.000000 8.102318 12.532183 2.492422 5.535010 3.376781 8.716870 4.835116 8.004984 8.236976 10.174702 6.616802 8.842996 8.315315 10.644345 6.158048 8.488135 7.223492 4.553676 3.241473 1.529926 0.000000 2.990304 4.598127 7.580496 8.331483 9.532749 2.111314 6.155341 3.385399 1.104174 2.572357 3.948439 4.560069 2.169669 3.159914 5.358320 5.806295 6.172195 7.537773 8.292802 8.569226 9.029025 0.000000 2.929478 5.720189 5.857291 6.824300 7.826662 2.134168 4.567694 2.713156 1.104940 3.369391 2.652227 4.097254 2.182194 3.950405 3.992833 5.048922 5.044241 5.935699 6.592909 6.859681 7.291566 1.769121 0.000000 4.629335 2.967894 8.878551 8.815612 10.548482 2.111060 6.961892 3.385810 2.572019 1.104302 4.555101 3.952792 3.161711 2.169157 5.821814 5.351719 6.174706 8.284156 9.328837 10.057949 10.681309 2.311807 3.589499 0.000000 5.738885 2.942712 8.633695 7.885735 9.981900 2.134844 6.385848 2.714533 3.370054 1.104292 4.092871 2.655557 3.953842 2.181115 5.069055 3.992203 5.049355 7.580016 8.822039 9.963029 10.654939 3.590022 4.230946 1.769485 0.000000 3.921250 6.784558 4.168375 4.878945 5.962745 2.726040 2.587920 2.194469 2.573017 4.194205 1.095515 3.447114 2.915081 4.972632 2.164403 3.896813 3.444716 3.970886 4.721719 5.388849 6.051819 3.613140 2.058640 4.719486 4.648642 0.000000 6.795693 3.966924 7.840697 6.383585 8.799496 2.739977 5.335829 2.202587 4.206322 2.585374 3.446440 1.093206 4.984753 2.927226 3.915220 2.157475 3.440998 6.325649 7.735562 9.285092 9.909374 4.732505 4.659002 3.625235 2.067872 4.374321 0.000000 2.434927 5.732967 7.565642 8.333375 9.479891 2.814476 6.223389 3.780332 2.207359 3.260368 4.206945 4.866514 1.100043 4.615066 5.497842 5.996664 6.297777 7.549358 8.268168 8.531241 9.371919 2.507444 3.108789 2.766497 3.685572 3.877326 5.083606 0.000000 2.435250 6.645145 5.796927 6.734163 7.701223 2.775465 4.577928 3.100314 2.209973 3.874594 2.931990 4.334484 1.099300 5.166427 4.080170 5.156593 5.088646 5.869104 6.500487 6.790660 7.708293 3.104803 2.577325 3.873177 4.238499 2.429259 4.921849 1.806205 0.000000 5.745418 2.433672 9.007607 8.835924 10.586681 2.802980 7.089466 3.755707 3.245056 2.207332 4.831381 4.186584 4.606654 1.100263 5.973653 5.458982 6.260828 8.351172 9.400854 10.183264 10.464987 2.758492 3.661121 2.518150 3.109445 5.046657 3.876374 4.722758 5.306271 0.000000 6.673822 2.434555 8.710243 7.839935 9.958574 2.794240 6.462647 3.110939 3.893626 2.209377 4.343082 2.929654 5.181664 1.099277 5.178821 4.067292 5.085523 7.587965 8.836019 10.036427 10.379542 3.891742 4.261479 3.103882 2.563301 4.934195 2.428460 5.327788 5.569056 1.807278 0.000000 8.305701 6.267848 7.221738 4.752864 7.528257 4.635366 4.647746 3.445062 5.945629 4.951802 3.897390 2.159901 6.576422 5.217613 3.414816 1.095608 2.163865 5.143085 6.686942 8.722893 9.354085 6.707236 6.077687 5.990679 4.449720 4.992416 2.459446 6.876962 6.153158 6.040957 4.452421 0.000000 8.131774 8.166679 5.086248 2.235377 5.048308 5.387687 2.749719 3.972151 6.278649 6.282920 3.454519 3.460764 6.721676 6.717456 2.181966 2.191782 1.090070 2.772639 4.313520 6.555101 7.201354 7.244037 6.047339 7.250101 6.060073 4.337977 4.342585 7.319119 6.028790 7.282516 6.029083 2.517561 0.000000 5.590170 8.821204 2.028553 3.218032 3.703250 4.894186 1.026506 3.972599 4.826398 6.323097 2.551054 4.767487 4.951958 7.000682 2.102395 4.522800 3.393236 2.036339 2.460918 3.438918 4.212475 5.838069 4.160388 6.940216 6.619904 2.268753 5.846559 5.911098 4.200878 7.106888 6.737871 5.498577 3.763302 0.000000 6.708735 11.995766 2.060050 5.618436 3.779136 7.929328 4.439638 7.340071 7.331070 9.396940 5.955036 8.314743 7.029574 10.151902 5.705147 8.116544 6.922074 4.468384 3.292429 1.101374 2.200702 8.182913 6.548186 9.759368 9.821625 5.243820 9.370288 8.006654 6.315743 10.043864 10.058361 9.063366 7.060591 3.618641 0.000000 8.261952 12.905435 2.119134 4.961827 2.466952 8.892110 4.601604 8.059857 8.540288 10.345717 6.641257 8.794057 8.308838 11.068449 6.005881 8.306667 6.971051 4.072416 2.581085 1.103927 2.191600 9.476496 7.783235 10.842092 10.639997 6.178968 9.883061 9.257538 7.481923 11.075322 10.824615 9.118339 6.826393 4.110198 1.809743 0.000000 7.492576 11.831700 2.734345 5.752605 4.062109 8.120512 4.711761 7.516123 7.564420 9.560312 6.184554 8.432714 7.766563 9.940980 5.902391 8.210702 7.041415 4.699514 3.651224 2.185508 1.103566 8.277833 6.560529 10.042968 10.127801 5.551822 9.465765 8.850508 7.279068 9.676930 9.706434 9.121241 7.152196 4.005441 2.554464 3.109962 0.000000 8.907960 12.780494 2.796504 5.152515 2.913504 9.084065 4.894825 8.246087 8.756358 10.516299 6.872699 8.936055 8.947305 10.902929 6.224244 8.433082 7.124803 4.360284 3.057078 2.182152 1.102672 9.573159 7.810253 11.115590 10.945666 6.461580 10.004038 10.001559 8.316500 10.770479 10.530733 9.212404 6.959300 4.477994 3.113229 2.517743 1.796547 0.000000 8.666169 13.488515 3.445580 6.560160 4.179786 9.647561 5.891527 9.004895 9.067043 11.110450 7.619247 9.892803 9.065959 11.599582 7.218526 9.569994 8.307366 5.599415 4.212483 2.165228 1.105656 9.817750 8.116620 11.559723 11.620688 6.985187 10.955942 10.115499 8.479670 11.373445 11.379631 10.445477 8.282778 5.223218 2.542056 2.551036 1.789033 1.787299 0.000000 0.3258103 0.1029842 0.0823072 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= 245 245 245 245 245 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 14535 NPrTT= 72124 LenC2= 11675 LenP2D= 35668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.72D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 244 244 244 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1797.86980666860 -1797.68026859237 0.189538076227 -1798.10281755550 -0.422548963128 -1798.04771171868 0.055105836815 -1798.23696355705 -0.189251838372 -1798.28513658283 -0.048173025775 -1798.28548754961 -0.000350966780 -1798.28601183926 -0.000524289651 -1798.28605617144 -0.000044332179 -1798.28627812339 -0.000221951947 -1798.28627441557 0.000003707817 -1798.28627920373 -0.000004788157 -1798.28627914479 0.000000058940 -1798.28627922606 -0.000000081279 -1798.28627923267 -0.000000006609 -1798.28627923312 -0.000000000447 -1798.28627923326 -0.000000000135 -1798.28627923320 0.000000000060 -1798.28627923 18 1.792445784706e+03 -7.948682559602e+03 2.501236206750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.48708274e-01 1.66974306e+00 2.90293699e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 8 7 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 1 -0.009044069 0.037726076 -0.005147865 0.036710190 -0.011309146 -0.004206428 0.015134515 0.007271338 0.014876607 -0.006976673 -0.077929374 0.008918481 -0.055956588 -0.023000344 -0.044579410 0.009122214 0.007058721 -0.014192951 0.005858598 -0.002547032 0.002464024 0.010253195 0.009110285 0.004859268 -0.000458220 -0.009386796 0.000579022 -0.005937643 -0.000701618 0.015405229 0.000524996 -0.004606287 0.000632681 0.005926381 -0.000054754 0.000732997 0.004663464 -0.025130469 0.010999957 -0.030279320 0.005573528 -0.005224676 -0.017072664 0.012546401 -0.003923697 0.000955970 -0.008271188 -0.000032334 -0.008595321 -0.015878671 0.000773754 0.002292300 0.075906932 -0.012840609 0.056115965 0.005394144 0.032208114 -0.002296529 0.004933417 0.010470740 -0.003668823 0.004279765 -0.011390016 -0.002836628 -0.003326628 0.004527719 0.004557122 -0.000297524 0.004394003 -0.003773251 -0.003708181 -0.004193167 0.001163335 0.007122834 -0.005999883 -0.003212325 0.004917252 0.000311526 0.003155691 -0.001878341 -0.000005890 -0.001068314 -0.000902383 -0.003817625 0.002851758 0.000256189 -0.003979139 0.000154672 -0.000101613 0.003125930 0.001747523 0.002991544 0.003585963 0.000567628 -0.001813364 0.000068308 0.000944361 0.003080725 0.000209703 -0.003302551 -0.005858509 0.000097028 -0.006975308 0.002471566 -0.003328917 -0.001312320 0.002147999 -0.000501261 0.004740739 0.002420121 0.002294000 -0.001184546 -0.001856710 0.000075367 -0.003489525 0.003350095 0.001753448 0.077929374 0.016007581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1798.31191016505 -1798.31257269912 -0.000662534067 -1798.31257678103 -0.000004081907 -1798.31259871332 -0.000021932293 -1798.31258711514 0.000011598180 -1798.31259979004 -0.000012674896 -1798.31260016250 -0.000000372461 -1798.31260023996 -0.000000077461 -1798.31260026374 -0.000000023778 -1798.31260026471 -0.000000000977 -1798.31260026483 -0.000000000121 -1798.31260026486 -0.000000000030 -1798.31260026 12 1.791516130230e+03 -7.897158963025e+03 2.475997073564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701403 -100.698401 -18.830102 -18.784653 -18.759142 -14.058674 -14.049277 -10.049789 -10.028063 -9.976175 -9.972339 -9.969549 -9.969219 -9.968323 -9.966913 -9.964878 -9.919705 -9.916416 -9.913016 -9.908838 -9.902848 -9.179995 -9.176997 -7.005664 -7.002702 -6.992219 -6.991980 -6.989211 -6.988946 -1.030033 -0.969658 -0.954336 -0.896903 -0.881051 -0.788788 -0.787217 -0.773941 -0.725625 -0.709351 -0.702687 -0.692472 -0.648845 -0.636313 -0.598251 -0.595906 -0.585438 -0.563160 -0.545005 -0.517906 -0.510143 -0.498462 -0.472216 -0.460766 -0.449096 -0.441643 -0.440865 -0.430293 -0.426003 -0.422164 -0.409360 -0.403038 -0.395492 -0.392942 -0.388386 -0.373105 -0.371719 -0.371233 -0.363912 -0.360755 -0.356179 -0.349490 -0.346112 -0.338644 -0.334699 -0.322212 -0.317856 -0.297020 -0.279776 -0.271470 -0.268383 -0.266883 -0.263330 -0.259043 -0.254627 -0.223110 -0.214179 -0.187920 -0.108316 -0.050152 -0.044086 -0.040079 -0.023747 0.021020 0.023918 0.049264 0.057652 0.068230 0.078596 0.082483 0.086456 0.090501 0.094504 0.100546 0.105464 0.106609 0.109239 0.125466 0.133228 0.141224 0.144416 0.148680 0.152002 0.157543 0.160530 0.169871 0.173573 0.176033 0.182711 0.185463 0.195254 0.203208 0.211366 0.215410 0.225931 0.228818 0.236447 0.239379 0.245518 0.248914 0.256793 0.257827 0.260290 0.271642 0.274117 0.284649 0.292008 0.294681 0.306645 0.309347 0.316499 0.320968 0.332772 0.336989 0.342144 0.348718 0.358881 0.364242 0.369990 0.377551 0.384965 0.397768 0.401965 0.405630 0.410848 0.414023 0.422904 0.428574 0.437008 0.438399 0.443607 0.448364 0.482966 0.491677 0.497486 0.510669 0.520235 0.522759 0.542289 0.551422 0.553539 0.595892 0.602358 0.616495 0.624435 0.640457 0.648577 0.668157 0.671147 0.700028 0.702777 0.704152 0.713048 0.729937 0.731446 0.755025 0.756518 0.767927 0.785594 0.802175 0.821147 0.836874 0.847165 0.857163 0.863527 0.875290 0.878316 0.897563 0.911652 0.915899 0.932512 0.946678 0.947393 0.973346 0.988586 0.991593 1.007269 1.014135 1.018480 1.048312 1.062119 1.068266 1.072357 1.080027 1.090290 1.099990 1.111812 1.139260 1.148340 1.178233 1.183471 1.211853 1.234971 1.266526 1.295647 1.331467 1.370940 1.403806 1.452074 1.482867 1.549670 1.649405 1.673866 1.740600 5.891484 5.892771 5.895553 5.898259 5.911181 5.914429 8.647599 8.662634 22.277168 22.340968 22.465052 22.467753 22.476688 22.539862 22.558706 22.565037 22.583105 22.596320 22.603115 22.644330 22.714597 22.775334 31.487402 31.536920 41.483607 41.518777 41.542822 217.521120 217.538163 137.017153 137.017149 29.116049 29.116668 29.117061 22.044011 22.047157 15.956167 15.956808 15.959807 15.957651 15.957645 15.957154 15.956452 15.958080 15.958119 15.953123 15.955275 15.954509 15.956800 15.954152 21.398434 21.398431 20.479979 20.479926 20.497446 20.497764 20.497450 20.497812 2.473896 2.538401 2.796709 1.789366 2.132083 2.105193 1.968060 2.206861 1.591397 2.007941 1.789552 1.781551 1.982430 1.743573 1.679548 1.638826 1.625540 1.477002 1.617275 1.535630 1.355610 1.543237 1.395740 1.388153 1.215601 1.413036 1.171357 1.460352 1.446209 1.272614 2.001388 1.534452 1.391861 1.294516 1.347252 1.992641 1.747167 1.777949 1.572308 1.475268 1.302182 1.392625 1.437386 1.478840 1.433700 1.456370 1.627074 1.677594 2.282826 2.166177 2.262355 2.281470 2.301264 1.619030 2.502191 2.442323 1.609896 1.592985 2.208993 2.157035 1.908492 2.036503 2.144760 2.355200 2.165223 1.290500 1.123672 1.304661 1.428031 1.202279 1.456716 1.308008 1.433474 1.684964 1.661347 1.458981 1.637463 1.992565 1.350332 1.027015 1.199725 1.385723 1.225439 1.686715 1.368144 1.252809 1.561565 1.535054 1.390119 1.594209 2.146218 1.383704 1.415960 1.346531 1.496379 1.302146 1.229365 1.300501 1.713116 1.463826 1.855786 1.541463 1.467628 1.354276 1.597224 1.712146 1.681103 1.453756 1.444813 1.574084 1.608359 2.018735 2.142772 1.980375 1.755137 1.554755 2.095707 1.967473 2.028986 2.216346 1.840080 2.037141 2.032207 2.225183 2.173093 2.110045 2.073243 2.061116 2.024550 2.117360 2.275083 2.412905 1.781367 2.119598 1.744288 2.791343 2.129482 2.624860 2.289985 2.393473 2.173119 2.570863 2.808489 3.077818 2.786637 2.298736 2.331628 2.400051 2.789564 3.155038 2.985460 2.873173 3.200036 2.618110 2.563017 2.827676 2.782683 2.710148 2.560136 2.802736 2.716848 2.724447 2.796682 2.993664 2.845348 2.708889 2.729381 2.926385 2.877964 2.995081 2.818722 2.986136 3.018861 3.101045 2.849499 2.884918 2.801864 2.994243 2.803322 2.779226 2.727697 2.591497 2.593756 2.590255 2.815233 2.773661 2.810155 2.753230 2.784622 2.786744 2.889724 2.816178 2.798730 2.894562 3.034238 2.943268 3.172214 3.421677 2.910410 3.284781 4.145799 5.024070 5.143364 5.242628 16.528091 16.524671 16.521310 16.527544 16.560095 16.561887 34.760850 34.768504 57.411113 57.415923 57.408755 57.405130 57.407435 57.388314 57.397954 57.383988 57.406636 57.380805 57.385590 57.393461 57.400308 57.382819 80.072265 80.070438 105.848240 105.842288 105.843888 561.710512 561.728410 1.791516130230D+03 PT3912.900S 2018-01-23T19:39:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O O N 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 H -0.015348 -0.003373 -0.269682 -0.172162 -0.158975 -0.190695 -0.471823 0.534106 -0.381311 -0.402789 -0.642868 -0.409440 -0.628674 -0.622425 0.550884 -0.240809 -0.388764 0.105960 0.108651 -0.256756 -0.681597 0.252350 0.240666 0.249938 0.245507 0.233510 0.235101 0.275248 0.292293 0.269351 0.296390 0.230376 0.307748 0.331568 0.225620 0.234211 0.222396 0.263833 0.231781 0.00000 -14.05867 -14.04928 -10.04979 -10.02806 -9.97618 -9.97234 -9.96955 -9.96922 -9.96832 -9.96691 -9.96488 -9.91970 -9.91642 -9.91302 -9.90884 -9.90285 -9.18000 -9.17700 -7.00566 -7.00270 -6.99222 -6.99198 -6.98921 -6.98895 -1.03003 -0.96966 -0.95434 -0.89690 -0.88105 -0.78879 -0.78722 -0.77394 -0.72562 -0.70935 -0.70269 -0.69247 -0.64884 -0.63631 -0.59825 -0.59591 -0.58544 -0.56316 -0.54501 -0.51791 -0.51014 -0.49846 -0.47222 -0.46077 -0.44910 -0.44164 -0.44086 -0.43029 -0.42600 -0.42216 -0.40936 -0.40304 -0.39549 -0.39294 -0.38839 -0.37310 -0.37172 -0.37123 -0.36391 -0.36075 -0.35618 -0.34949 -0.34611 -0.33864 -0.33470 -0.32221 -0.31786 -0.29702 -0.27978 -0.27147 -0.26838 -0.26688 -0.26333 -0.25904 -0.25463 -0.22311 -0.21418 -0.18792 -0.10832 -0.05015 -0.04409 -0.04008 -0.02375 0.02102 0.02392 0.04926 0.05765 0.06823 0.07860 0.08248 0.08646 0.09050 0.09450 0.10055 0.10546 0.10661 0.10924 0.12547 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22404 0.97398 1.01233 1.08155 0.92868 1.80180 1.78304 1.80253 0.22786 0.22927 0.22779 0.90618 0.66801 0.91532 0.95691 0.59110 0.98599 0.74383 1.22404 0.97399 1.01230 1.08195 0.92850 1.78350 1.80131 1.80255 0.22923 0.22787 0.22777 0.67399 0.90022 0.91580 0.59889 0.94547 0.98536 1.13239 0.85933 0.94636 0.89666 1.16693 0.99496 1.25578 0.39760 0.18060 0.48653 1.13255 0.85913 0.97893 0.86080 1.32123 1.03799 1.00909 0.42312 0.20827 0.37011 1.13257 0.85909 0.98287 0.85280 1.08665 1.28346 0.99637 0.21942 0.40979 0.36173 1.15909 0.83119 0.80364 0.73665 0.93220 0.93020 1.22881 0.05293 0.05478 0.45738 1.15914 0.83109 0.82501 0.75357 0.97074 1.01119 1.13986 0.09533 0.19781 0.47114 1.17441 0.81407 0.76690 0.29831 0.87995 0.89503 0.79332 -0.17122 -0.16394 0.19653 1.17432 0.81424 0.73446 0.63390 0.97018 0.77792 0.89177 0.21772 0.08059 0.09463 1.17432 0.81424 0.73462 0.63286 0.78168 0.96417 0.89303 0.08539 0.20882 0.09468 1.17422 0.81403 0.73461 0.58958 0.89950 0.91644 0.84522 0.17296 0.18464 0.29900 1.17429 0.81412 0.74480 0.54123 0.93742 0.89129 0.81263 0.15106 0.05428 0.27885 1.17450 0.81407 0.73704 0.77084 0.96226 0.69215 0.92196 0.28611 0.09356 0.13360 1.17449 0.81407 0.73665 0.77180 0.70259 0.95399 0.92112 0.10119 0.27632 0.13352 1.17440 0.81400 0.76551 0.31628 0.81896 0.94728 0.80260 -0.13592 -0.24511 0.19780 1.17441 0.81405 0.75404 0.55533 0.91910 0.94325 0.74124 -0.04525 0.12368 0.24316 1.17431 0.81410 0.74755 0.56308 0.94496 0.90741 0.78594 0.09551 0.11427 0.24326 1.17449 0.81410 0.78735 0.27835 0.86489 0.86941 0.76848 0.12957 0.06954 0.16605 1.17466 0.81386 0.80730 0.28598 0.90216 0.80355 0.72942 0.09013 0.05952 0.16622 1.17446 0.81418 0.75263 0.60827 0.81348 0.81768 0.93573 0.11944 0.11136 0.10653 1.17422 0.81441 0.72782 0.67478 0.92593 0.93338 0.86117 0.20764 0.22283 0.11461 0.51365 0.23509 0.51282 0.24134 0.51364 0.23843 0.51246 0.23693 0.51717 0.25562 0.51754 0.24655 0.51056 0.21818 0.51127 0.19534 0.51069 0.22155 0.51073 0.19458 0.51556 0.25642 0.50569 0.18505 0.48352 0.15915 0.51535 0.25725 0.50976 0.24799 0.50846 0.26492 0.50778 0.23860 0.50617 0.26883 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O O N 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 H -0.060221 -0.056579 -0.317131 -0.201233 -0.184745 -0.186866 -0.454886 0.516629 -0.389715 -0.383819 -0.630201 -0.399976 -0.586084 -0.585730 0.544193 -0.223013 -0.390397 0.077780 0.167199 -0.253774 -0.656794 0.251253 0.245843 0.247930 0.250609 0.227213 0.235916 0.271259 0.293389 0.267756 0.294687 0.228020 0.309267 0.357331 0.227406 0.242243 0.226616 0.253624 0.224999 0.00000 5.88201057e-01 1.84102128e+00 -9.15010734e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4951 4.6794 -0.2326 4.9179 -155.4738 -147.8181 -138.7990 -23.5326 5.3224 -3.4039 -8.1102 -0.4544 8.5647 -23.5326 5.3224 -3.4039 -281.0853 -146.3369 -58.0740 -73.0065 119.6457 7.0513 -72.2230 -31.0654 -41.0001 -12.5226 -13180.5846 -3629.8843 -698.3551 -405.1281 420.8374 -279.5623 -372.3841 111.4108 -279.3277 -2519.1776 -2056.0814 -735.8156 -120.3487 6.6478 17.5295 0 -1798.3126003 8.056E-9 5.614E-5 -6.0297374,-0.3378706,6.367608,-17.4959429,3.9570951,-2.5307357 C01 [X(C14H18Cl2N2O3)] 0.5882011 1.8410213 -0.0915011 @ 0.000008939 -0.000037647 0.000003416 -0.000006655 0.000007113 -0.000002049 -0.000091861 0.000005128 -0.000006872 0.000039680 -0.000072465 0.000043185 -0.000125599 -0.000043485 -0.000061294 -0.000054321 -0.000050096 -0.000108140 0.000022898 -0.000100238 -0.000189083 0.000016179 -0.000015895 0.000067394 0.000026590 -0.000029223 0.000090075 -0.000005280 0.000040977 0.000024716 0.000024577 0.000020479 -0.000023240 -0.000001682 0.000005963 -0.000025934 -0.000073128 0.000174809 -0.000012657 0.000094063 -0.000048934 -0.000020408 -0.000015981 -0.000004469 0.000056211 -0.000023181 0.000005855 0.000013714 0.000005031 0.000015194 -0.000054835 -0.000092131 0.000091367 -0.000050642 0.000288948 -0.000083670 0.000144407 -0.000070234 0.000076873 -0.000018955 0.000024332 -0.000029160 -0.000041596 0.000009402 0.000025148 -0.000009968 0.000016640 -0.000020593 0.000012378 0.000042637 0.000022186 0.000002231 -0.000005144 0.000042978 -0.000024171 0.000000742 -0.000028885 0.000015637 -0.000032527 -0.000006926 -0.000014754 0.000004300 -0.000049084 -0.000030548 0.000024729 -0.000018351 -0.000010649 -0.000039670 0.000003001 0.000035271 -0.000028612 0.000010284 0.000014964 -0.000001220 0.000010183 -0.000012010 -0.000026623 -0.000002306 0.000052151 0.000012605 0.000065309 0.000120986 0.000033313 0.000005120 -0.000002225 0.000032824 -0.000010622 -0.000016241 -0.000039781 -0.000001605 0.000019027 0.000004458 0.000026317 0.000013116 0.000000743 -0.000000630 0.000007389 315.0673999999998 AuxInfo=1/0/N:21,20,16,17,12,13,14,9,10,11,15,8,18,19,1,2,7,6,4,5,3/E:(6,7)(8,9)(15,16)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:39ClClOO1O1NNC3CCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s8;s8;s1s9;s2s10;s7s11;s12;s15s16;s4s7;s3s5s18;s3;s20;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s16;s17;s7;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000244929 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H18Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.0673999999998 0 1 AuxInfo=1/0/N:21,20,16,17,12,13,14,9,10,11,15,8,18,19,1,2,7,6,4,5,3/E:(6,7)(8,9)(15,16)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:39ClClOO1O1NNC3CCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s8;s8;s1s9;s2s10;s7s11;s12;s15s16;s4s7;s3s5s18;s3;s20;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s16;s17;s7;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32744.inp" -scrdir="/scratch/" chk=000244929-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244929 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 35 35 16 16 16 14 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 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000082 0.084757 0.027532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.054896e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1831.3331667577 262 600 262 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.0673999999998 AuxInfo=1/0/N:21,20,16,17,12,13,14,9,10,11,15,8,18,19,1,2,7,6,4,5,3/E:(6,7)(8,9)(15,16)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:39ClClOO1O1NNC3CCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s8;s8;s1s9;s2s10;s7s11;s12;s15s16;s4s7;s3s5s18;s3;s20;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s16;s17;s7;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.411833 0.000000 6.806525 10.821429 0.000000 8.591615 10.071008 3.605368 0.000000 9.025819 12.198308 2.341833 2.892228 0.000000 4.150843 4.151389 6.870086 6.790800 8.479285 0.000000 6.261344 8.618178 2.594672 2.367478 3.619082 4.885351 0.000000 4.946969 4.958619 6.000617 5.450030 7.356311 1.415546 3.738648 0.000000 2.809100 5.008959 6.621640 7.305036 8.528366 1.471318 5.120180 2.517914 0.000000 5.028147 2.805710 8.318613 7.946373 9.840984 1.472960 6.224137 2.517794 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5.254194 6.697519 8.078629 2.527711 4.453236 3.050721 0.000000 7.846199 11.041641 1.405166 2.441430 1.242357 7.262713 2.448235 6.179388 7.286304 8.642703 4.817170 6.647527 7.342884 9.249605 3.835185 5.959675 4.571741 1.549253 0.000000 7.421887 12.108094 1.501461 4.898639 2.796728 8.114628 4.092549 7.366144 7.678350 9.582565 5.946721 8.203713 7.534234 10.248311 5.463133 7.841315 6.559152 3.836674 2.474471 0.000000 8.102319 12.532182 2.492422 5.535010 3.376781 8.716871 4.835117 8.004984 8.236976 10.174703 6.616802 8.842996 8.315315 10.644345 6.158048 8.488136 7.223492 4.553676 3.241473 1.529925 0.000000 2.990304 4.598126 7.580496 8.331484 9.532749 2.111314 6.155342 3.385400 1.104175 2.572357 3.948439 4.560069 2.169669 3.159914 5.358321 5.806295 6.172195 7.537774 8.292802 8.569227 9.029026 0.000000 2.929478 5.720188 5.857292 6.824301 7.826663 2.134168 4.567695 2.713156 1.104940 3.369392 2.652227 4.097255 2.182193 3.950405 3.992833 5.048923 5.044241 5.935700 6.592909 6.859682 7.291566 1.769121 0.000000 4.629334 2.967894 8.878551 8.815613 10.548482 2.111060 6.961892 3.385810 2.572019 1.104302 4.555101 3.952793 3.161711 2.169158 5.821814 5.351719 6.174706 8.284156 9.328838 10.057950 10.681309 2.311807 3.589499 0.000000 5.738885 2.942711 8.633696 7.885736 9.981900 2.134844 6.385849 2.714534 3.370054 1.104292 4.092872 2.655557 3.953841 2.181115 5.069056 3.992204 5.049355 7.580016 8.822040 9.963030 10.654940 3.590022 4.230946 1.769485 0.000000 3.921249 6.784558 4.168375 4.878945 5.962745 2.726041 2.587920 2.194469 2.573016 4.194206 1.095515 3.447115 2.915081 4.972632 2.164403 3.896814 3.444716 3.970886 4.721719 5.388850 6.051819 3.613141 2.058640 4.719487 4.648643 0.000000 6.795693 3.966924 7.840698 6.383585 8.799496 2.739977 5.335829 2.202587 4.206322 2.585374 3.446440 1.093206 4.984753 2.927226 3.915220 2.157475 3.440998 6.325649 7.735562 9.285092 9.909374 4.732505 4.659002 3.625235 2.067873 4.374322 0.000000 2.434926 5.732967 7.565643 8.333375 9.479891 2.814476 6.223390 3.780333 2.207360 3.260369 4.206945 4.866515 1.100043 4.615066 5.497843 5.996665 6.297777 7.549359 8.268169 8.531242 9.371920 2.507445 3.108790 2.766497 3.685572 3.877326 5.083606 0.000000 2.435250 6.645144 5.796928 6.734163 7.701223 2.775464 4.577929 3.100313 2.209972 3.874593 2.931989 4.334484 1.099301 5.166426 4.080170 5.156592 5.088645 5.869104 6.500487 6.790661 7.708293 3.104803 2.577325 3.873176 4.238498 2.429258 4.921848 1.806206 0.000000 5.745418 2.433671 9.007608 8.835925 10.586681 2.802980 7.089466 3.755707 3.245056 2.207332 4.831381 4.186584 4.606654 1.100263 5.973653 5.458982 6.260828 8.351172 9.400854 10.183265 10.464988 2.758492 3.661121 2.518151 3.109444 5.046657 3.876374 4.722759 5.306270 0.000000 6.673821 2.434555 8.710244 7.839935 9.958574 2.794240 6.462647 3.110940 3.893626 2.209377 4.343082 2.929655 5.181664 1.099277 5.178821 4.067292 5.085523 7.587966 8.836019 10.036428 10.379542 3.891742 4.261479 3.103882 2.563301 4.934195 2.428460 5.327788 5.569056 1.807277 0.000000 8.305701 6.267848 7.221739 4.752864 7.528257 4.635366 4.647746 3.445062 5.945629 4.951802 3.897390 2.159900 6.576422 5.217613 3.414816 1.095608 2.163866 5.143085 6.686942 8.722893 9.354085 6.707236 6.077687 5.990679 4.449721 4.992417 2.459447 6.876962 6.153157 6.040957 4.452421 0.000000 8.131774 8.166679 5.086249 2.235378 5.048309 5.387688 2.749719 3.972151 6.278649 6.282920 3.454520 3.460764 6.721676 6.717456 2.181966 2.191782 1.090070 2.772639 4.313520 6.555101 7.201354 7.244037 6.047340 7.250101 6.060074 4.337977 4.342585 7.319119 6.028789 7.282516 6.029084 2.517561 0.000000 5.590170 8.821203 2.028554 3.218032 3.703250 4.894186 1.026507 3.972599 4.826398 6.323097 2.551054 4.767487 4.951958 7.000682 2.102395 4.522800 3.393236 2.036339 2.460919 3.438919 4.212475 5.838069 4.160388 6.940216 6.619904 2.268753 5.846558 5.911098 4.200878 7.106887 6.737871 5.498577 3.763302 0.000000 6.708735 11.995765 2.060050 5.618436 3.779136 7.929328 4.439638 7.340071 7.331069 9.396940 5.955035 8.314743 7.029574 10.151902 5.705147 8.116544 6.922074 4.468384 3.292430 1.101374 2.200702 8.182913 6.548186 9.759368 9.821625 5.243819 9.370287 8.006654 6.315743 10.043864 10.058360 9.063366 7.060592 3.618641 0.000000 8.261952 12.905434 2.119133 4.961826 2.466951 8.892110 4.601604 8.059857 8.540287 10.345717 6.641256 8.794057 8.308838 11.068449 6.005880 8.306667 6.971051 4.072415 2.581086 1.103927 2.191599 9.476496 7.783234 10.842092 10.639997 6.178968 9.883061 9.257538 7.481923 11.075322 10.824615 9.118339 6.826393 4.110198 1.809744 0.000000 7.492576 11.831700 2.734345 5.752605 4.062109 8.120513 4.711761 7.516123 7.564420 9.560313 6.184554 8.432715 7.766563 9.940980 5.902391 8.210702 7.041414 4.699514 3.651225 2.185508 1.103566 8.277834 6.560529 10.042968 10.127801 5.551822 9.465765 8.850508 7.279068 9.676930 9.706434 9.121242 7.152196 4.005441 2.554464 3.109962 0.000000 8.907960 12.780494 2.796504 5.152515 2.913504 9.084066 4.894825 8.246087 8.756358 10.516300 6.872699 8.936055 8.947305 10.902929 6.224244 8.433082 7.124803 4.360284 3.057078 2.182151 1.102671 9.573159 7.810253 11.115590 10.945667 6.461580 10.004038 10.001559 8.316500 10.770479 10.530733 9.212404 6.959301 4.477995 3.113229 2.517743 1.796546 0.000000 8.666170 13.488515 3.445581 6.560161 4.179787 9.647562 5.891527 9.004895 9.067043 11.110450 7.619247 9.892803 9.065960 11.599582 7.218527 9.569994 8.307366 5.599415 4.212484 2.165228 1.105656 9.817751 8.116620 11.559723 11.620688 6.985186 10.955942 10.115500 8.479671 11.373446 11.379631 10.445477 8.282779 5.223218 2.542056 2.551036 1.789033 1.787299 0.000000 C14H18Cl2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.0673999999998 AuxInfo=1/0/N:21,20,16,17,12,13,14,9,10,11,15,8,18,19,1,2,7,6,4,5,3/E:(6,7)(8,9)(15,16)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:39ClClOO1O1NNC3CCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s8;s8;s1s9;s2s10;s7s11;s12;s15s16;s4s7;s3s5s18;s3;s20;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s16;s17;s7;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3258103 0.1029842 0.0823072 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= 14535 NPrTT= 72124 LenC2= 11675 LenP2D= 35668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.72D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 244 244 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1797.88848129017 -1797.97343211940 -0.084950829234 -1798.00933827872 -0.035906159318 -1797.48422624639 0.525112032334 -1798.28434148212 -0.800115235731 -1798.30693621814 -0.022594736022 -1798.31234887644 -0.005412658297 -1798.31252672608 -0.000177849648 -1798.31258707615 -0.000060350069 -1798.31259646074 -0.000009384582 -1798.31262192366 -0.000025462926 -1798.31262009676 0.000001826899 -1798.31262248277 -0.000002386005 -1798.31262237297 0.000000109792 -1798.31262257273 -0.000000199752 -1798.31262257796 -0.000000005237 -1798.31262257821 -0.000000000246 -1798.31262257826 -0.000000000053 -1798.31262257821 0.000000000049 -1798.31262258 19 1.791516260743e+03 -7.897159479826e+03 2.475997429747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629095. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 6.59D+02 1.42D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 2.11D+02 3.30D+00. 117 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 6.61D-01 6.63D-02. 117 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 4.69D-04 1.63D-03. 83 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 5.42D-08 1.55D-05. 13 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 3.63D-12 2.21D-07. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 9.73D-16 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 566 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.811 3.104 224.871 0.516 14.803 112.336 513.675 -28.290 425.923 0.008 41.880 171.639 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3343.100S 2018-01-23T19:54:03.000+01:00 -100.70140 -100.69841 -18.83010 -18.78465 -18.75914 -14.05866 -14.04928 -10.04979 -10.02805 -9.97617 -9.97234 -9.96955 -9.96922 -9.96831 -9.96691 -9.96488 -9.91970 -9.91640 -9.91300 -9.90884 -9.90284 -9.17999 -9.17701 -7.00566 -7.00271 -6.99221 -6.99197 -6.98922 -6.98895 -1.03003 -0.96966 -0.95434 -0.89690 -0.88105 -0.78879 -0.78722 -0.77394 -0.72562 -0.70935 -0.70269 -0.69247 -0.64884 -0.63631 -0.59825 -0.59590 -0.58544 -0.56316 -0.54500 -0.51790 -0.51014 -0.49846 -0.47221 -0.46076 -0.44909 -0.44164 -0.44086 -0.43029 -0.42600 -0.42216 -0.40936 -0.40304 -0.39549 -0.39294 -0.38839 -0.37310 -0.37172 -0.37123 -0.36391 -0.36075 -0.35618 -0.34949 -0.34611 -0.33863 -0.33469 -0.32221 -0.31786 -0.29702 -0.27978 -0.27147 -0.26838 -0.26688 -0.26333 -0.25904 -0.25463 -0.22311 -0.21418 -0.18792 -0.10831 -0.05015 -0.04409 -0.04008 -0.02374 0.02102 0.02393 0.04928 0.05766 0.06823 0.07860 0.08248 0.08646 0.09051 0.09450 0.10054 0.10549 0.10661 0.10924 0.12547 0.13323 0.14122 0.14442 0.14869 0.15201 0.15755 0.16053 0.16986 0.17358 0.17604 0.18271 0.18546 0.19526 0.20321 0.21137 0.21542 0.22594 0.22883 0.23648 0.23940 0.24553 0.24894 0.25681 0.25789 0.26031 0.27170 0.27413 0.28468 0.29203 0.29467 0.30672 0.30940 0.31652 0.32098 0.33279 0.33697 0.34218 0.34870 0.35889 0.36423 0.37000 0.37758 0.38496 0.39788 0.40213 0.40563 0.41084 0.41408 0.42291 0.42858 0.43702 0.43840 0.44361 0.44838 0.48295 0.49168 0.49754 0.51065 0.52022 0.52276 0.54229 0.55141 0.55354 0.59587 0.60238 0.61650 0.62445 0.64037 0.64849 0.66810 0.67116 0.70004 0.70274 0.70414 0.71309 0.72994 0.73142 0.75503 0.75653 0.76792 0.78556 0.80216 0.82116 0.83688 0.84718 0.85716 0.86354 0.87530 0.87833 0.89757 0.91164 0.91590 0.93252 0.94672 0.94740 0.97333 0.98859 0.99159 1.00734 1.01408 1.01849 1.04830 1.06213 1.06828 1.07236 1.08005 1.09028 1.10000 1.11180 1.13926 1.14835 1.17825 1.18350 1.21189 1.23499 1.26649 1.29568 1.33149 1.37098 1.40379 1.45208 1.48287 1.54972 1.64942 1.67388 1.74058 5.89151 5.89276 5.89553 5.89828 5.91119 5.91444 8.64760 8.66263 22.27718 22.34097 22.46505 22.46775 22.47669 22.53987 22.55872 22.56504 22.58311 22.59631 22.60311 22.64434 22.71461 22.77535 31.48741 31.53692 41.48361 41.51878 41.54282 217.52112 217.53816 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O O N 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 H -0.060205 -0.056584 -0.317165 -0.201254 -0.184773 -0.186859 -0.454875 0.516336 -0.389770 -0.383811 -0.630189 -0.399751 -0.586168 -0.585740 0.544299 -0.222953 -0.390500 0.077905 0.167237 -0.253616 -0.656857 0.251274 0.245853 0.247947 0.250600 0.227193 0.235860 0.271295 0.293424 0.267770 0.294692 0.227973 0.309276 0.357320 0.227367 0.242210 0.226620 0.253620 0.225001 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O O N N C C C C C C C C C C C C C C -0.060205 -0.056584 -0.317165 -0.201254 -0.184773 -0.186859 -0.097555 0.516336 0.107357 0.114735 -0.402996 -0.163891 -0.021449 -0.023278 0.544299 0.005020 -0.081225 0.077905 0.167237 0.215962 0.048383 0.00000 -5.59650887e-01 1.80461206e+00 4.16310544e-01 3.08810932e+02 3.10406949e+00 2.24871143e+02 5.15620387e-01 1.48027220e+01 1.12336133e+02 -4.7025 0.0010 0.0017 0.0021 1.3155 4.2743 16.1389 23.4400 29.4403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8136 23.4359 29.3857 34.1783 43.4121 52.5298 66.1382 78.2729 82.5839 100.7615 113.0443 133.7940 170.4418 193.7805 200.2498 207.9987 220.3746 233.6444 252.2034 262.2422 295.9718 327.5047 356.3483 366.7154 389.4541 409.0690 453.9712 467.1449 518.0233 537.2048 546.4290 597.6637 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