Gaussian 09 GINC-KIMIK2023 CBGUSER 000210776 EM64L-G09RevD.01 20-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 202.2107999999999 0 1 AuxInfo=1/0/N:15,14,11,9,10,8,4,5,6,7,12,13,3,2,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:1.3,2.3/rA:38SNCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s3;s6;s7;s9s10;s1s4;s1s5;s8;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7104.inp" -scrdir="/scratch/" chk=000210776.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 000210776 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 12 13 3 6 7 4 5 8 12 16 17 13 18 19 9 20 21 10 22 23 14 24 25 11 26 27 11 28 29 30 31 32 33 34 35 15 36 37 38 1.8179 1.8182 1.5061 1.5009 1.5011 1.5566 1.5553 1.5654 1.5195 1.1109 1.1099 1.5194 1.1098 1.1108 1.539 1.1119 1.1117 1.539 1.1118 1.1116 1.4976 1.1086 1.1099 1.5337 1.1046 1.1087 1.5337 1.1086 1.1045 1.1055 1.1061 1.1089 1.1051 1.1052 1.1085 1.3318 1.0939 1.0801 1.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 12 3 3 6 2 2 2 4 4 5 3 3 3 12 12 16 3 3 3 13 13 18 2 2 2 9 9 20 2 2 2 10 10 22 3 3 3 14 14 24 6 6 6 11 11 26 7 7 7 11 11 28 9 9 9 10 10 30 1 1 1 4 4 32 1 1 1 5 5 34 8 8 15 14 14 37 1 2 2 2 3 3 3 3 3 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 13 6 7 7 4 5 8 5 8 8 12 16 17 16 17 17 13 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 14 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 4 32 33 32 33 33 5 34 35 34 35 35 15 36 36 37 38 38 100.4144 114.1318 113.9376 109.4393 109.1903 109.6709 111.3606 109.4978 108.6865 108.4072 113.6273 108.5561 109.7477 110.0151 109.2152 105.3502 113.7216 109.7114 108.6896 109.4484 109.9386 104.962 109.3377 112.5081 108.9857 109.8272 109.2421 106.8678 109.3064 108.9411 112.5582 109.2814 109.7277 106.9571 114.0998 109.0417 109.4932 110.5081 108.3362 104.9586 111.1089 109.6821 109.2552 110.5765 109.544 106.5603 111.0216 109.2856 109.7067 109.5601 110.5873 106.5705 109.8389 110.1891 110.2001 110.1948 110.1999 106.1615 109.4229 109.3586 107.2403 111.2463 111.7366 107.7247 109.3593 107.2218 109.3413 111.7001 111.3803 107.7222 123.7106 114.8626 121.4204 123.1212 124.0923 112.7864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 13 13 13 12 12 12 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 5 5 5 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 4 4 4 5 5 5 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 24 24 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 36 36 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 12 12 12 13 13 13 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 4 32 33 5 34 35 4 5 8 4 5 8 9 20 21 9 20 21 10 22 23 10 22 23 12 16 17 12 16 17 12 16 17 13 18 19 13 18 19 13 18 19 14 24 25 14 24 25 14 24 25 1 32 33 1 32 33 1 32 33 1 34 35 1 34 35 1 34 35 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 15 36 15 36 15 36 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 37 38 37 38 55.9531 -66.1306 177.3245 -55.9026 -177.1821 66.2952 175.6773 55.6951 -64.2973 -57.6053 -177.5875 62.4202 -168.438 69.2504 -49.0911 62.5429 -59.7687 -178.1102 168.2047 48.8551 -69.599 -62.6695 177.9809 59.5267 -57.7046 179.5493 64.8919 62.3841 -60.362 -175.0194 -179.3623 57.8915 -56.7658 57.3555 -65.5842 -179.8338 -62.4389 174.6214 60.3718 179.1338 56.1941 -58.0554 175.6718 51.5886 -62.732 -64.0054 171.9114 57.5908 54.9351 -69.148 176.5314 -63.0152 57.9294 178.3712 58.9247 179.8693 -59.6889 174.0953 -64.96 55.4817 63.0334 -178.4396 -57.9335 -173.8829 -55.3559 65.1501 -59.0893 59.4377 179.9437 -58.5519 178.8867 62.4251 65.3519 -57.2095 -173.6711 -177.7402 59.6984 -56.7632 58.7682 -62.1931 -178.6984 177.9072 56.9458 -59.5595 -65.1115 173.9272 57.4219 -134.9603 45.9537 -11.668 169.246 102.8069 -76.2792 54.1878 175.7676 -67.4055 176.2307 -62.1896 54.6374 -66.6192 54.9605 171.7875 -54.279 -175.8553 67.3144 66.5205 -55.0558 -171.8861 -176.3008 62.1228 -54.7074 -178.8122 1.1361 0.2161 -179.8356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 9870 NPrTT= 47969 LenC2= 9336 LenP2D= 30608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.81D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00308 0.00479 0.00533 0.00659 0.00690 0.00770 0.00819 0.00876 0.01316 0.01710 0.02125 0.02452 0.02816 0.02983 0.02993 0.03571 0.03844 0.03934 0.04253 0.04291 0.04397 0.04462 0.04652 0.04908 0.04927 0.04980 0.05075 0.05491 0.05710 0.05738 0.05857 0.06044 0.06137 0.06253 0.06793 0.07556 0.07825 0.07980 0.07999 0.08053 0.08426 0.08655 0.08680 0.08861 0.09054 0.09476 0.09771 0.09961 0.10420 0.11201 0.11613 0.11956 0.12383 0.12947 0.13246 0.14004 0.15347 0.15456 0.15636 0.16002 0.16020 0.16508 0.17089 0.18968 0.21879 0.22001 0.22038 0.23457 0.24122 0.24432 0.26722 0.27370 0.27781 0.28180 0.28512 0.28756 0.28891 0.29326 0.30814 0.31222 0.31942 0.32347 0.32406 0.32436 0.32519 0.32540 0.32592 0.32606 0.32627 0.32736 0.32742 0.32746 0.32803 0.32855 0.33018 0.33041 0.33116 0.33125 0.33167 0.33184 0.33610 0.34498 0.34984 0.36066 0.36430 0.36898 0.59135 RFO step: Lambda=-1.17568232D-06. 1 2 3 0.00142868 0.00000109 0.00000000 0.00000064 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.57943 3.58073 2.85366 2.81004 2.80958 2.95425 2.95014 2.99132 2.90496 2.08888 2.09504 2.90453 2.09461 2.08875 2.91890 2.11847 2.08225 2.91968 2.08263 2.11862 2.85840 2.09287 2.09858 2.91673 2.09294 2.09292 2.91713 2.09300 2.09288 2.09084 2.09777 2.08221 2.08505 2.08519 2.08280 2.56617 2.08012 2.07120 2.07412 1.68728 2.03036 2.02919 1.91977 1.91454 1.91827 1.93389 1.87898 1.91102 1.90628 1.98917 1.88271 1.92685 1.89302 1.91140 1.85539 1.99004 1.92557 1.87930 1.90799 1.90998 1.84514 1.93682 1.94890 1.91291 1.89154 1.90191 1.86998 1.93750 1.91265 1.94874 1.90229 1.89054 1.87036 2.02596 1.89033 1.87120 1.90266 1.89828 1.86940 1.93627 1.90560 1.89721 1.93245 1.91209 1.87899 1.93549 1.89776 1.90555 1.91206 1.93259 1.87919 1.91367 1.93234 1.90909 1.93245 1.90904 1.86652 1.94786 1.88275 1.82919 1.94450 1.94345 1.91170 1.95513 1.82729 1.88027 1.94181 1.94453 1.91019 2.18325 2.03266 2.06710 2.12512 2.12168 2.03638 0.91391 -1.22765 3.01956 -0.90964 -3.01608 1.23491 3.01383 0.95114 -1.15738 -0.96481 -3.02750 1.14717 -2.87647 1.29427 -0.77503 1.05280 -1.05965 -3.12895 2.87570 0.77354 -1.29596 -1.05299 3.12803 1.05853 -0.94779 -3.05087 1.21186 1.13913 -0.96395 -2.98441 -3.07352 1.10659 -0.91387 0.95522 -1.19958 3.07796 -1.12932 2.99906 0.99342 3.08028 0.92548 -1.08016 -3.12392 1.01326 -0.99860 -1.00986 3.12732 1.11546 1.04367 -1.10234 -3.11420 -1.13088 0.97495 3.11485 0.96641 3.07224 -1.07104 2.98433 -1.19303 0.94688 1.11716 -3.12738 -0.99056 -3.00174 -0.96309 1.17373 -0.98853 1.05012 -3.09625 -1.00384 -3.13825 1.09969 1.14207 -0.99233 -3.03758 -3.11179 1.03699 -1.00826 1.00347 -1.09991 3.13751 3.11176 1.00838 -1.03739 -1.14200 3.03781 0.99204 -2.02661 1.13584 0.11293 -3.00780 2.14569 -0.97505 0.93401 3.07127 -1.15935 3.05272 -1.09320 0.95936 -1.16068 0.97658 3.02914 -0.93336 -3.07055 1.16003 1.16151 -0.97569 -3.02829 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0.00165 0.00022 0.00053 0.00034 -0.00135 -0.00151 -0.00184 -0.00028 -0.00044 -0.00077 -0.00053 -0.00021 -0.00055 0.00019 0.00050 0.00016 -0.00093 -0.00062 -0.00096 0.00095 0.00087 0.00061 -0.00008 -0.00017 -0.00042 0.00107 0.00098 0.00073 -0.00006 0.00053 -0.00055 0.00077 0.00135 0.00027 -0.00030 0.00029 -0.00079 -0.00008 -0.00011 0.00042 -0.00029 -0.00032 0.00020 -0.00042 -0.00045 0.00007 -0.00008 -0.00048 -0.00001 0.00036 -0.00004 0.00044 0.00026 -0.00014 0.00034 0.00007 0.00013 -0.00004 -0.00013 -0.00006 -0.00023 -0.00008 -0.00001 -0.00019 0.00005 0.00016 -0.00003 0.00030 0.00041 0.00022 0.00033 0.00044 0.00025 -0.00107 -0.00168 -0.00138 -0.00199 -0.00062 -0.00123 -0.00013 -0.00013 0.00005 -0.00023 -0.00024 -0.00006 -0.00003 -0.00003 0.00014 0.00006 0.00006 -0.00012 -0.00007 -0.00007 -0.00025 0.00017 0.00018 -0.00001 -0.00014 0.00012 0.00049 0.00074 3.57977 3.58111 2.85407 2.80992 2.80954 2.95433 2.95012 2.99045 2.90518 2.08894 2.09495 2.90476 2.09451 2.08878 2.91899 2.11856 2.08218 2.91974 2.08257 2.11868 2.85818 2.09282 2.09852 2.91687 2.09293 2.09292 2.91728 2.09299 2.09287 2.09076 2.09777 2.08205 2.08507 2.08519 2.08264 2.56632 2.08024 2.07113 2.07416 1.68726 2.03056 2.02989 1.91984 1.91541 1.91864 1.93405 1.87860 1.91047 1.90579 1.98941 1.88258 1.92719 1.89272 1.91104 1.85559 1.99032 1.92594 1.87903 1.90769 1.90973 1.84532 1.93676 1.94889 1.91303 1.89133 1.90198 1.87009 1.93739 1.91288 1.94875 1.90235 1.89020 1.87051 2.02516 1.89067 1.87129 1.90244 1.89826 1.87015 1.93623 1.90554 1.89718 1.93245 1.91204 1.87918 1.93543 1.89770 1.90549 1.91204 1.93259 1.87941 1.91374 1.93231 1.90897 1.93243 1.90893 1.86674 1.94791 1.88263 1.82900 1.94463 1.94301 1.91228 1.95524 1.82714 1.88007 1.94137 1.94467 1.91073 2.18322 2.03310 2.06669 2.12468 2.12127 2.03723 0.91345 -1.22822 3.01847 -0.90912 -3.01499 1.23554 3.01348 0.95051 -1.15773 -0.96405 -3.02702 1.14792 -2.87493 1.29611 -0.77338 1.05302 -1.05912 -3.12861 2.87435 0.77203 -1.29780 -1.05327 3.12760 1.05776 -0.94832 -3.05108 1.21131 1.13932 -0.96345 -2.98425 -3.07445 1.10597 -0.91482 0.95617 -1.19871 3.07857 -1.12941 2.99890 0.99299 3.08135 0.92647 -1.07944 -3.12397 1.01378 -0.99915 -1.00909 3.12867 1.11573 1.04337 -1.10205 -3.11499 -1.13096 0.97484 3.11527 0.96612 3.07192 -1.07084 2.98390 -1.19348 0.94695 1.11707 -3.12786 -0.99057 -3.00138 -0.96313 1.17416 -0.98827 1.04998 -3.09591 -1.00378 -3.13812 1.09965 1.14195 -0.99239 -3.03782 -3.11187 1.03698 -1.00845 1.00352 -1.09974 3.13748 3.11206 1.00880 -1.03716 -1.14167 3.03825 0.99229 -2.02769 1.13416 0.11155 -3.00979 2.14507 -0.97628 0.93388 3.07114 -1.15931 3.05249 -1.09344 0.95930 -1.16071 0.97655 3.02929 -0.93330 -3.07049 1.15991 1.16143 -0.97576 -3.02854 -3.05141 1.09459 -0.95819 -3.13115 0.00965 -0.01016 3.13064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000049 0.007321 0.001429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.531030e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 12 13 3 6 7 4 5 8 12 16 17 13 18 19 9 20 21 10 22 23 14 24 25 11 26 27 11 28 29 30 31 32 33 34 35 15 36 37 38 1.8942 1.8948 1.5101 1.487 1.4868 1.5633 1.5611 1.5829 1.5372 1.1054 1.1086 1.537 1.1084 1.1053 1.5446 1.121 1.1019 1.545 1.1021 1.1211 1.5126 1.1075 1.1105 1.5435 1.1075 1.1075 1.5437 1.1076 1.1075 1.1064 1.1101 1.1019 1.1034 1.1034 1.1022 1.358 1.1008 1.096 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 12 3 3 6 2 2 2 4 4 5 3 3 3 12 12 16 3 3 3 13 13 18 2 2 2 9 9 20 2 2 2 10 10 22 3 3 3 14 14 24 6 6 6 11 11 26 7 7 7 11 11 28 9 9 9 10 10 30 1 1 1 4 4 32 1 1 1 5 5 34 8 8 15 14 14 37 1 2 2 2 3 3 3 3 3 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 13 6 7 7 4 5 8 5 8 8 12 16 17 16 17 17 13 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 14 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 4 32 33 32 33 33 5 34 35 34 35 35 15 36 36 37 38 38 96.6742 116.3313 116.2643 109.9949 109.6949 109.9088 110.8036 107.6576 109.4936 109.222 113.9709 107.8714 110.4005 108.462 109.515 106.3062 114.0212 110.3271 107.676 109.3199 109.4341 105.7187 110.9718 111.6639 109.6019 108.3773 108.9717 107.1421 111.0103 109.5869 111.6544 108.9933 108.3198 107.1639 116.079 108.308 107.2121 109.0141 108.7635 107.1089 110.94 109.1828 108.7022 110.7211 109.5545 107.6584 110.8954 108.7336 109.18 109.5532 110.7293 107.6698 109.6452 110.7149 109.3831 110.7214 109.3801 106.9438 111.6043 107.8735 104.8049 111.4118 111.3514 109.5323 112.0205 104.696 107.7316 111.2576 111.4135 109.446 125.0909 116.4629 118.4359 121.7605 121.5636 116.6758 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 13 13 13 12 12 12 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 5 5 5 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 4 4 4 5 5 5 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 24 24 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 36 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 12 12 12 13 13 13 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 4 32 33 5 34 35 4 5 8 4 5 8 9 20 21 9 20 21 10 22 23 10 22 23 12 16 17 12 16 17 12 16 17 13 18 19 13 18 19 13 18 19 14 24 25 14 24 25 14 24 25 1 32 33 1 32 33 1 32 33 1 34 35 1 34 35 1 34 35 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 15 36 15 36 15 36 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 37 38 37 52.3632 -70.339 173.0078 -52.1187 -172.8087 70.7549 172.6795 54.4963 -66.3128 -55.2798 -173.4629 65.728 -164.8095 74.156 -44.4061 60.3211 -60.7133 -179.2755 164.7656 44.3206 -74.2531 -60.3318 179.2232 60.6495 -54.3043 -174.8017 69.4344 65.2672 -55.2303 -170.9941 -176.0995 63.4031 -52.3608 54.7298 -68.7309 176.354 -64.7055 171.8337 56.9186 176.487 53.0263 -61.8888 -178.9872 58.0554 -57.2156 -57.8605 179.1821 63.9111 59.7977 -63.1596 -178.4307 -64.7949 55.8604 178.4679 55.3713 176.0265 -61.3659 170.9893 -68.3555 54.2521 64.0083 -179.1855 -56.755 -171.9872 -55.181 67.2495 -56.6389 60.1673 -177.4022 -57.516 -179.8084 63.0074 65.4359 -56.8565 -174.0407 -178.2924 59.4151 -57.769 57.4944 -63.02 179.7661 178.2905 57.7761 -59.4379 -65.4317 174.0538 56.8399 -116.1162 65.0787 6.4707 -172.3344 122.9387 -55.8663 53.5149 175.971 -66.4259 174.9082 -62.6358 54.9674 -66.502 55.954 173.5572 -53.4776 -175.9298 66.465 66.5494 -55.9028 -173.508 -174.8426 62.7052 -54.9 -179.3935 0.5461 -0.6101 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.2107999999999 AuxInfo=1/0/N:15,14,11,9,10,8,4,5,6,7,12,13,3,2,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:1.3,2.3/rA:38SNCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s3;s6;s7;s9s10;s1s4;s1s5;s8;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.807087 0.000000 3.210130 1.506089 0.000000 2.729593 2.496487 1.556580 0.000000 2.728674 2.502857 1.555309 2.541264 0.000000 4.807478 1.500932 2.523783 3.870070 2.957493 0.000000 4.833122 1.501073 2.521128 2.963507 3.873608 2.450643 0.000000 4.604557 2.537004 1.565433 2.536714 2.531242 3.083044 3.060493 0.000000 5.612620 2.480116 3.847867 4.954754 4.271910 1.538965 2.918470 4.535641 0.000000 5.632956 2.479774 3.845555 4.265521 4.964881 2.919309 1.538992 4.520446 2.510144 0.000000 6.362088 2.939014 4.403695 5.243047 5.248337 2.533880 2.532606 4.932917 1.533655 1.533688 0.000000 1.817896 2.987339 2.574417 1.519479 3.066400 4.364491 3.519066 3.921601 5.120403 4.401592 5.453831 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3.394709 1.102083 3.344143 3.922428 2.170262 3.491931 2.936564 4.543905 4.521812 5.799391 3.559969 2.007674 4.736657 4.765071 3.728634 4.232238 0.000000 5.765292 2.167385 2.958370 3.572865 4.369218 2.722867 1.121123 2.947005 3.332841 2.175530 2.815824 4.368614 5.123303 4.344137 5.416392 4.480594 3.171473 4.577307 5.091806 2.528457 3.728156 1.789065 0.000000 5.399196 2.759444 2.198555 3.520072 2.802860 2.777450 3.464658 1.107499 4.272905 4.765129 4.846529 4.781714 4.218132 2.146176 2.657642 3.798294 3.768663 2.529462 3.166991 2.322282 2.889952 3.974923 3.138080 0.000000 5.388669 2.736509 2.186165 2.800497 3.508243 3.453099 2.742731 1.110523 4.746649 4.239866 4.821328 4.208434 4.768575 2.145193 3.261264 3.194999 2.526048 3.758429 3.779018 3.133598 3.971705 2.850030 2.291894 1.784225 0.000000 6.431656 3.447350 4.696806 5.931842 4.922229 2.176396 3.916391 5.249509 1.107536 3.494345 2.195131 6.092847 4.992550 6.657523 7.229174 6.803001 6.262180 4.491772 5.994946 2.475005 2.491781 4.963065 4.138180 4.706174 5.447907 0.000000 5.045606 2.760546 4.077293 4.986976 4.273449 2.170143 3.340897 5.116807 1.107527 2.813010 2.180186 4.759691 3.913586 6.493046 7.272937 5.920156 5.408960 4.210060 5.374698 3.086937 2.473601 4.163370 4.027689 4.919573 5.352645 1.788134 0.000000 5.054239 2.762061 4.078099 4.267351 4.997177 3.342559 2.170944 5.113335 2.813467 1.107569 2.180385 3.901830 4.784280 6.480059 7.612668 5.366800 4.208647 5.411122 5.934806 4.029824 4.164608 2.474961 3.087100 5.374171 4.886138 3.838555 2.650310 0.000000 6.441734 3.447779 4.696163 4.922538 5.935488 3.916971 2.176698 5.241894 3.494296 1.107506 2.195397 4.990612 6.111501 6.634610 7.780416 6.000084 4.498581 6.255955 6.805955 4.139485 4.963340 2.492677 2.474345 5.460107 4.670567 4.352820 3.838423 1.788275 0.000000 6.984766 3.951906 5.458919 6.199567 6.203261 3.509286 3.509347 6.128398 2.194215 2.194482 1.106425 6.121769 6.136454 7.634511 8.532651 7.263303 6.180450 6.175219 7.265674 3.834407 4.337423 4.338212 3.833465 5.937553 5.911422 2.563609 2.503253 2.503227 2.564452 0.000000 7.084347 3.401246 4.759483 5.695184 5.693124 2.835531 2.835450 4.994755 2.179883 2.180029 1.110094 6.064162 6.071850 6.494739 7.317147 6.684600 5.563563 5.551295 6.675700 2.650691 3.829015 3.829273 2.649411 4.682029 4.660806 2.496306 3.093204 3.093323 2.496147 1.781118 0.000000 2.466379 2.631718 2.841973 2.194063 3.469842 3.930110 2.924298 4.279207 4.357101 3.442103 4.545126 1.101858 3.054276 5.163803 6.346588 3.088621 2.586276 4.371644 4.056682 4.785626 4.265903 2.494337 3.968249 4.956083 4.394948 5.422200 3.971291 2.877694 4.134021 5.175023 5.323155 0.000000 2.423489 3.996959 3.557729 2.194444 4.074138 5.401522 4.228588 4.760849 6.068083 5.012747 6.235972 1.103363 3.795718 5.162717 6.354408 2.522351 2.495225 5.153200 4.194043 6.132068 5.628577 3.472173 5.087378 5.675634 4.878092 7.118122 5.732275 4.536974 5.522130 6.912280 6.908536 1.801234 0.000000 2.422567 4.006935 3.555482 4.065036 2.193119 4.233710 5.414920 4.754237 5.029205 6.091479 6.255658 3.794544 1.103435 5.168929 5.583714 4.156339 5.147891 2.496134 2.527803 5.084055 3.471158 5.643667 6.138537 4.884587 5.662502 5.533959 4.561656 5.764018 7.141516 6.936557 6.921895 4.074628 4.658155 0.000000 2.465215 2.647983 2.848173 3.473210 2.194118 2.924981 3.954806 4.282984 3.450980 4.387948 4.565100 3.056991 1.102169 5.175525 5.891161 4.037776 4.384351 2.575856 3.098262 3.964853 2.478345 4.295818 4.803673 4.415170 4.948286 4.133293 2.890911 4.009621 5.454730 5.196849 5.338282 2.869494 4.076390 1.800588 0.000000 5.089343 4.378201 3.016012 2.895498 3.608392 5.262756 4.809035 2.232378 6.708511 6.346482 7.068318 4.345797 4.903451 1.100752 2.116426 2.300672 2.958386 4.104697 3.091962 5.185586 5.346417 4.542762 4.706744 3.114607 2.546567 7.421848 7.061646 6.701743 6.849747 8.140989 7.084673 5.085650 4.727435 5.550664 5.581668 0.000000 6.567527 5.933698 4.596548 5.010772 4.534956 6.323810 6.650626 3.545670 7.867801 8.142673 8.507951 6.363403 5.943877 2.147604 1.096032 4.352074 5.311560 4.527654 3.808832 6.047742 6.090472 6.667085 6.401967 3.749784 4.171987 8.309757 8.303850 8.578387 8.753736 9.601450 8.393363 7.101733 6.873456 6.221728 6.728961 2.459313 0.000000 6.429861 5.006935 3.957837 4.925156 3.833032 5.004553 5.843339 2.818331 6.518983 7.206229 7.273369 6.251491 5.321587 2.146877 1.097578 4.624043 5.308234 3.427552 3.494279 4.589362 4.706878 6.160754 5.523836 2.470596 3.597570 6.792098 7.062652 7.732944 7.898742 8.346693 7.084960 6.755267 7.009165 5.602986 5.899693 3.107553 1.867110 0.000000 0.5979043 0.4291975 0.3206308 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= 199 199 199 200 200 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 47969 LenC2= 9307 LenP2D= 30496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.72D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 200 200 200 200 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -960.737930765305 -960.831588567119 -0.093657801814 -961.068237653114 -0.236649085995 -961.068708378880 -0.000470725766 -961.075541513467 -0.006833134586 -961.075728874394 -0.000187360928 -961.075755165934 -0.000026291540 -961.075760524408 -0.000005358474 -961.075936421108 -0.000175896700 -961.075936862947 -0.000000441839 -961.075936824263 0.000000038685 -961.075936941215 -0.000000116953 -961.075936948512 -0.000000007296 -961.075936948920 -0.000000000408 -961.075936948977 -0.000000000057 -961.075936948946 0.000000000031 -961.075936949 16 9.573724401626e+02 -4.687817289164e+03 1.551814287462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.23686294e-01 -8.48508730e-01 1.30493633e-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 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027204745 0.038937730 -0.004296641 -0.003257765 -0.009697279 0.001020233 0.001349503 -0.003633908 0.001683379 0.001065725 -0.009307804 0.009646093 0.001919499 -0.011996561 -0.006325870 0.003690919 0.012217029 -0.002374288 0.003398356 0.012572612 -0.000618787 -0.008435952 -0.001924956 0.000648668 -0.000499381 0.000005087 -0.005536799 -0.001243236 0.001488109 0.005360510 -0.006385106 0.002016254 -0.000653123 -0.014636619 -0.001871202 0.012969520 -0.013893609 -0.006040418 -0.013415283 -0.010270062 0.012548991 0.006783819 0.015544759 -0.015829359 -0.007477142 -0.003255527 0.004344367 -0.001633677 0.001514658 -0.001152114 -0.001153972 0.001333118 -0.000622722 0.001357091 -0.003240642 0.002285783 0.001196536 -0.001716850 -0.003342328 0.001585244 -0.004569647 -0.000726149 0.004791099 -0.004190363 -0.002098602 -0.004744149 -0.001068233 -0.003953761 -0.001007249 0.003423917 -0.000319080 -0.000708976 -0.000558702 0.003442752 0.002158895 -0.000614386 -0.001964261 -0.001620698 0.001498771 -0.000719771 0.001171936 0.001629868 -0.000980698 -0.000796309 -0.000861405 -0.001497735 0.002028251 -0.001038983 0.000542246 -0.000141702 0.001198664 -0.002537750 0.000414475 0.002586373 -0.002077051 0.000137662 0.001860149 -0.000268628 -0.002271725 0.001543100 0.000410281 0.002557649 0.002339331 -0.001559784 0.000705551 0.005879353 -0.002135037 0.001791078 0.012579660 0.000074181 0.003032718 -0.011824001 -0.004628462 -0.006264021 0.038937730 0.007028516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -961.086892597371 -961.086932819194 -0.000040221823 -961.086931724435 0.000001094759 -961.087136464589 -0.000204740154 -961.087137084038 -0.000000619450 -961.087137066814 0.000000017224 -961.087137113559 -0.000000046745 -961.087137116426 -0.000000002867 -961.087137116720 -0.000000000294 -961.087137116818 -0.000000000098 -961.087137116805 0.000000000013 -961.087137117 11 9.568842318849e+02 -4.663777496743e+03 1.540099769359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.056047 -13.985998 -9.941803 -9.915574 -9.915090 -9.911583 -9.910604 -9.905569 -9.896412 -9.896168 -9.892905 -9.890798 -9.890530 -9.890331 -9.890000 -7.657005 -5.680200 -5.676028 -5.665773 -0.840123 -0.754135 -0.716736 -0.706816 -0.685836 -0.670791 -0.663317 -0.609560 -0.578380 -0.565331 -0.544724 -0.529784 -0.505310 -0.497853 -0.472834 -0.432552 -0.423744 -0.415531 -0.403073 -0.401112 -0.386411 -0.384776 -0.380416 -0.368764 -0.362884 -0.360367 -0.350990 -0.338291 -0.330863 -0.318704 -0.317068 -0.309621 -0.303180 -0.300886 -0.289717 -0.281748 -0.276820 -0.269713 -0.256175 -0.251116 -0.225548 -0.173673 -0.158607 -0.025209 0.020241 0.034666 0.076088 0.081195 0.092369 0.097187 0.098071 0.101711 0.106286 0.115229 0.119874 0.122892 0.129330 0.136840 0.140581 0.143613 0.149407 0.155002 0.161788 0.166406 0.170176 0.176906 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74104 1.22736 0.97764 1.00873 1.06922 0.85920 1.80527 1.80118 1.78882 0.21055 0.21115 0.21263 0.77891 0.72663 0.57391 0.79038 0.73042 0.31729 1.15936 0.83089 0.81503 0.83715 0.88956 1.21714 0.90713 0.06866 0.40316 0.03152 1.17449 0.81395 0.73104 0.50553 0.77376 0.85612 0.88146 -0.11848 -0.05703 -0.06488 1.17428 0.81413 0.72068 0.64807 0.91966 0.85566 0.88734 0.24927 0.03653 0.17618 1.17428 0.81413 0.72086 0.64966 0.91925 0.86298 0.88137 0.23916 0.05165 0.15023 1.17432 0.81418 0.72917 0.64400 0.88472 0.89560 0.85305 0.09375 0.18589 0.10852 1.17432 0.81418 0.72928 0.64297 0.87283 0.91728 0.84298 0.08117 0.19762 0.10768 1.17427 0.81409 0.72245 0.69245 0.87561 0.87480 0.92212 0.10409 0.12236 0.24411 1.17429 0.81420 0.72328 0.62832 0.86192 0.91001 0.88602 0.06543 0.18979 0.14712 1.17429 0.81420 0.72320 0.62888 0.86466 0.90260 0.89036 0.07212 0.18436 0.14582 1.17430 0.81427 0.72412 0.61315 0.89071 0.90803 0.85624 0.17139 0.18801 0.06111 1.17433 0.81418 0.71124 0.81501 0.92573 0.86904 0.84122 0.24609 0.13356 0.18586 1.17433 0.81418 0.71210 0.81050 0.93469 0.83816 0.86260 0.25240 0.12031 0.19250 1.17449 0.81410 0.76063 0.44929 0.88096 0.81323 0.87406 0.01451 0.14833 0.10036 1.17445 0.81426 0.75257 0.60195 0.91662 0.81957 0.87270 0.22798 0.22395 0.20662 0.51300 0.24333 0.51484 0.27756 0.51455 0.28118 0.51077 0.23742 0.51228 0.30979 0.52063 0.26231 0.52080 0.26335 0.51200 0.30966 0.51390 0.27158 0.51158 0.27479 0.51382 0.29485 0.51206 0.28483 0.51205 0.28480 0.51383 0.29509 0.51545 0.26952 0.51305 0.29778 0.50945 0.21268 0.51095 0.24553 0.51089 0.24462 0.50973 0.21405 0.51700 0.25979 0.51309 0.27233 0.51303 0.27245 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 S N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.169672 -0.159613 0.504042 -0.481808 -0.463572 -0.383204 -0.380307 -0.546336 -0.400379 -0.400480 -0.401337 -0.716264 -0.711764 -0.029962 -0.610671 0.243672 0.207604 0.204277 0.251810 0.177930 0.217063 0.215852 0.178340 0.214519 0.213635 0.191325 0.203113 0.203152 0.191077 0.215030 0.189166 0.277874 0.243525 0.244495 0.276216 0.223208 0.214582 0.214520 0.00000 -6.62735310e-01 -8.54870391e-01 1.61945342e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6845 -2.1729 0.4116 2.7800 -102.2598 -112.1539 -95.1911 -4.0886 1.0041 3.0457 0.9418 -8.9523 8.0105 -4.0886 1.0041 3.0457 -38.7388 -72.8153 4.7999 -29.3392 -31.5119 6.3971 -4.3663 -10.9366 1.1883 3.8548 -2758.0011 -2011.7687 -758.6269 -38.2071 22.5480 -4.3740 76.9171 -0.6843 18.9660 -790.2222 -578.1132 -415.6353 9.0956 -3.2368 27.4891 0 -961.0871371 4.456E-9 7.335E-5 0.7002046,-6.6558465,5.9556419,-3.0397985,0.7464932,2.2644131 C01[X(C13H23N1S1)] -0.6627353 -0.8548704 0.1619453 @ 0.000014960 0.000052444 0.000002526 -0.000209299 -0.000128824 0.000000077 0.000129701 -0.000117773 0.000037155 0.000114933 -0.000230406 0.000044955 0.000017019 -0.000229882 0.000017173 0.000054967 0.000029689 -0.000047373 0.000007378 0.000060340 0.000057029 -0.000117779 0.000101307 -0.000059035 -0.000016793 0.000017248 -0.000057328 -0.000017704 0.000026127 0.000064981 -0.000098990 -0.000001541 0.000001113 -0.000137811 0.000130096 0.000055953 -0.000125708 0.000105262 -0.000118604 -0.000226852 0.000159791 0.000035963 0.000173834 -0.000164938 -0.000140823 0.000043871 0.000008324 -0.000032997 0.000027452 0.000069313 -0.000019914 0.000001478 0.000068025 -0.000009409 0.000016402 0.000018383 0.000029712 -0.000036114 -0.000015382 0.000015202 -0.000013394 0.000000880 0.000013680 -0.000036713 -0.000013212 -0.000011357 -0.000047748 -0.000001895 -0.000014371 0.000076545 0.000010519 -0.000037797 0.000071243 0.000043422 0.000014525 0.000006136 -0.000009496 0.000018511 0.000005138 0.000007961 0.000024127 0.000018711 -0.000004242 -0.000011269 0.000014303 -0.000015434 0.000000873 0.000037431 0.000010798 0.000010333 0.000027925 -0.000000791 0.000008757 0.000065662 -0.000024655 -0.000038279 0.000082867 -0.000043857 0.000008738 0.000062038 -0.000046897 0.000013208 0.000055005 -0.000007658 0.000055317 0.000094652 0.000018284 -0.000000869 -0.000037701 0.000061798 0.000074613 -0.000097045 0.000056872 -0.000005097 202.2107999999999 AuxInfo=1/0/N:15,14,11,9,10,8,4,5,6,7,12,13,3,2,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:1.3,2.3/rA:38SNCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s3;s6;s7;s9s10;s1s4;s1s5;s8;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000210776 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H23NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.2107999999999 0 1 AuxInfo=1/0/N:15,14,11,9,10,8,4,5,6,7,12,13,3,2,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:1.3,2.3/rA:38SNCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s3;s6;s7;s9s10;s1s4;s1s5;s8;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9705.inp" -scrdir="/scratch/" chk=000210776-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 000210776 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000503 0.000123 0.038158 0.010814 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.034057e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1205.7063835725 204 464 204 62 62 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 38 38 38 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 0 202.2107999999999 AuxInfo=1/0/N:15,14,11,9,10,8,4,5,6,7,12,13,3,2,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:1.3,2.3/rA:38SNCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s3;s6;s7;s9s10;s1s4;s1s5;s8;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.888375 0.000000 3.351867 1.510091 0.000000 2.845188 2.513077 1.563322 0.000000 2.852496 2.514580 1.561149 2.522251 0.000000 4.855152 1.487007 2.546294 3.886516 2.992563 0.000000 4.861920 1.486768 2.545165 2.995136 3.886999 2.435899 0.000000 4.789359 2.546378 1.582941 2.569293 2.563215 3.137574 3.130384 0.000000 5.575078 2.498230 3.875795 4.971753 4.287813 1.544615 2.920643 4.607618 0.000000 5.581846 2.498954 3.875764 4.286071 4.976547 2.921647 1.545027 4.603165 2.523346 0.000000 6.319500 2.960531 4.446710 5.275562 5.277458 2.544053 2.543884 5.032331 1.543467 1.543677 0.000000 1.894151 2.989404 2.599957 1.537237 3.085539 4.345459 3.470034 3.969788 5.070406 4.316016 5.388738 0.000000 1.894838 2.996752 2.598679 3.079603 1.537010 3.469522 4.357228 3.965736 4.322957 5.088390 5.400830 2.830635 0.000000 5.162587 3.927536 2.626561 3.091590 3.103510 4.547759 4.528964 1.512599 6.056050 6.042019 6.541520 4.560127 4.565899 0.000000 6.016789 4.936601 3.685353 4.334176 3.722363 5.254403 5.677988 2.548263 6.796688 7.141389 7.439823 5.721678 5.211919 1.357959 0.000000 2.963595 3.452905 2.174050 1.105389 2.679651 4.694951 4.035636 2.799367 5.906350 5.378624 6.315318 2.158981 3.362121 2.738487 3.872312 0.000000 3.822890 2.847520 2.209383 1.108647 3.495511 4.270108 2.758813 2.748293 5.267303 4.092238 5.257738 2.175045 4.129874 3.308510 4.654598 1.771761 0.000000 3.827873 2.842400 2.206353 3.496145 1.108419 2.748815 4.261950 2.744709 4.087067 5.263006 5.250490 4.130928 2.172158 3.339224 3.640473 3.669498 4.358025 0.000000 2.999625 3.452880 2.169513 2.690173 1.105316 4.027392 4.693208 2.775985 5.377590 5.911064 6.314208 3.392573 2.171320 2.730155 3.194726 2.373840 3.671028 1.764692 0.000000 5.758986 2.167654 2.958986 4.373680 3.563621 1.121046 2.723562 2.954452 2.175872 3.334648 2.817028 5.116997 4.362724 4.363838 4.952157 5.103440 4.591483 3.152376 4.460270 0.000000 4.604238 2.127134 2.699087 4.127249 2.522512 1.101877 3.394595 3.356546 2.169468 3.923008 3.491568 4.528840 2.928347 4.555276 5.059286 4.762170 4.742331 2.001798 3.552695 1.788585 0.000000 4.616719 2.126891 2.696830 2.524733 4.129401 3.394709 1.102083 3.344143 3.922428 2.170262 3.491931 2.936564 4.543905 4.521812 5.799390 3.559968 2.007674 4.736657 4.765071 3.728634 4.232238 0.000000 5.765292 2.167386 2.958370 3.572864 4.369218 2.722867 1.121124 2.947005 3.332841 2.175531 2.815824 4.368614 5.123303 4.344137 5.416392 4.480594 3.171473 4.577306 5.091806 2.528457 3.728155 1.789065 0.000000 5.399196 2.759444 2.198556 3.520072 2.802859 2.777451 3.464658 1.107498 4.272905 4.765130 4.846530 4.781714 4.218132 2.146176 2.657642 3.798294 3.768664 2.529462 3.166991 2.322282 2.889952 3.974923 3.138080 0.000000 5.388670 2.736509 2.186166 2.800497 3.508243 3.453098 2.742730 1.110524 4.746649 4.239866 4.821328 4.208435 4.768576 2.145193 3.261264 3.194999 2.526048 3.758429 3.779019 3.133599 3.971705 2.850030 2.291894 1.784225 0.000000 6.431657 3.447350 4.696806 5.931841 4.922230 2.176396 3.916391 5.249509 1.107536 3.494346 2.195131 6.092847 4.992550 6.657523 7.229174 6.803001 6.262180 4.491772 5.994946 2.475005 2.491781 4.963066 4.138180 4.706174 5.447908 0.000000 5.045606 2.760545 4.077292 4.986976 4.273449 2.170143 3.340897 5.116806 1.107527 2.813011 2.180186 4.759691 3.913585 6.493046 7.272936 5.920155 5.408960 4.210059 5.374697 3.086937 2.473601 4.163370 4.027689 4.919573 5.352645 1.788134 0.000000 5.054239 2.762061 4.078099 4.267351 4.997177 3.342558 2.170944 5.113335 2.813466 1.107569 2.180384 3.901831 4.784280 6.480059 7.612668 5.366800 4.208648 5.411122 5.934806 4.029824 4.164608 2.474961 3.087101 5.374171 4.886138 3.838554 2.650309 0.000000 6.441735 3.447780 4.696163 4.922538 5.935488 3.916971 2.176699 5.241894 3.494296 1.107507 2.195397 4.990613 6.111502 6.634611 7.780416 6.000084 4.498582 6.255955 6.805956 4.139486 4.963340 2.492678 2.474345 5.460107 4.670567 4.352821 3.838423 1.788275 0.000000 6.984766 3.951906 5.458919 6.199567 6.203261 3.509286 3.509348 6.128397 2.194215 2.194482 1.106425 6.121769 6.136454 7.634512 8.532650 7.263302 6.180450 6.175219 7.265674 3.834408 4.337423 4.338212 3.833465 5.937553 5.911422 2.563609 2.503254 2.503227 2.564452 0.000000 7.084347 3.401246 4.759483 5.695184 5.693124 2.835532 2.835450 4.994755 2.179883 2.180029 1.110094 6.064162 6.071851 6.494740 7.317147 6.684600 5.563564 5.551295 6.675700 2.650692 3.829015 3.829274 2.649410 4.682029 4.660806 2.496307 3.093204 3.093323 2.496146 1.781118 0.000000 2.466380 2.631717 2.841973 2.194063 3.469842 3.930109 2.924297 4.279206 4.357101 3.442102 4.545125 1.101859 3.054276 5.163804 6.346587 3.088621 2.586277 4.371643 4.056682 4.785626 4.265902 2.494336 3.968249 4.956083 4.394948 5.422200 3.971291 2.877693 4.134021 5.175022 5.323155 0.000000 2.423489 3.996960 3.557729 2.194445 4.074138 5.401522 4.228588 4.760849 6.068083 5.012747 6.235972 1.103363 3.795719 5.162717 6.354408 2.522351 2.495225 5.153200 4.194043 6.132068 5.628577 3.472173 5.087379 5.675634 4.878092 7.118122 5.732275 4.536974 5.522131 6.912279 6.908536 1.801234 0.000000 2.422567 4.006935 3.555483 4.065036 2.193120 4.233710 5.414920 4.754238 5.029205 6.091480 6.255659 3.794545 1.103436 5.168930 5.583715 4.156339 5.147892 2.496135 2.527803 5.084056 3.471159 5.643668 6.138537 4.884588 5.662503 5.533960 4.561656 5.764018 7.141517 6.936558 6.921895 4.074629 4.658156 0.000000 2.465215 2.647982 2.848173 3.473209 2.194119 2.924981 3.954806 4.282984 3.450980 4.387948 4.565099 3.056990 1.102170 5.175525 5.891161 4.037776 4.384352 2.575857 3.098262 3.964853 2.478345 4.295818 4.803673 4.415170 4.948287 4.133293 2.890911 4.009621 5.454730 5.196849 5.338282 2.869494 4.076391 1.800589 0.000000 5.089343 4.378201 3.016012 2.895498 3.608392 5.262756 4.809034 2.232378 6.708511 6.346482 7.068318 4.345797 4.903452 1.100752 2.116426 2.300673 2.958386 4.104697 3.091962 5.185585 5.346417 4.542762 4.706744 3.114606 2.546567 7.421848 7.061646 6.701743 6.849748 8.140988 7.084673 5.085650 4.727435 5.550665 5.581668 0.000000 6.567527 5.933698 4.596549 5.010772 4.534955 6.323810 6.650625 3.545671 7.867801 8.142674 8.507951 6.363403 5.943877 2.147604 1.096033 4.352074 5.311560 4.527653 3.808832 6.047742 6.090472 6.667085 6.401967 3.749783 4.171988 8.309757 8.303850 8.578387 8.753736 9.601450 8.393364 7.101733 6.873457 6.221728 6.728961 2.459313 0.000000 6.429861 5.006934 3.957838 4.925156 3.833031 5.004552 5.843338 2.818331 6.518983 7.206229 7.273369 6.251490 5.321587 2.146877 1.097577 4.624043 5.308234 3.427551 3.494279 4.589361 4.706878 6.160754 5.523836 2.470595 3.597570 6.792098 7.062651 7.732944 7.898742 8.346693 7.084960 6.755267 7.009165 5.602987 5.899693 3.107553 1.867110 0.000000 C13H23NS 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 0 202.2107999999999 AuxInfo=1/0/N:15,14,11,9,10,8,4,5,6,7,12,13,3,2,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:1.3,2.3/rA:38SNCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s3;s6;s7;s9s10;s1s4;s1s5;s8;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5979044 0.4291975 0.3206308 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= 9870 NPrTT= 47969 LenC2= 9307 LenP2D= 30496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.72D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 199 199 200 200 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -960.756571943214 -960.840196081790 -0.083624138576 -961.076138847878 -0.235942766087 -961.077590054214 -0.001451206337 -961.086788819792 -0.009198765578 -961.087040294613 -0.000251474821 -961.087086492236 -0.000046197623 -961.087093665426 -0.000007173190 -961.087028664737 0.000065000690 -961.087029145086 -0.000000480349 -961.087029115824 0.000000029262 -961.087029281060 -0.000000165236 -961.087029292724 -0.000000011664 -961.087029293557 -0.000000000834 -961.087029293642 -0.000000000085 -961.087029293592 0.000000000050 -961.087029294 16 9.568847857893e+02 -4.663778374887e+03 1.540100176232e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942985. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.80D-15 1.00D-09 XBig12= 1.77D+02 5.33D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.80D-15 1.00D-09 XBig12= 1.95D+01 1.24D+00. 114 vectors produced by pass 2 Test12= 8.80D-15 1.00D-09 XBig12= 7.18D-02 4.23D-02. 114 vectors produced by pass 3 Test12= 8.80D-15 1.00D-09 XBig12= 2.49D-05 4.83D-04. 50 vectors produced by pass 4 Test12= 8.80D-15 1.00D-09 XBig12= 1.44D-09 3.44D-06. 4 vectors produced by pass 5 Test12= 8.80D-15 1.00D-09 XBig12= 6.89D-14 4.73D-08. 1 vectors produced by pass 6 Test12= 8.80D-15 1.00D-09 XBig12= 1.05D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 511 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.063 8.060 154.749 -5.248 -8.373 147.833 264.134 9.531 255.422 -16.247 -22.576 272.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2888.400S 2017-11-20T17:19:27.000+01:00 -88.05604 -13.98596 -9.94179 -9.91557 -9.91508 -9.91158 -9.91060 -9.90556 -9.89640 -9.89616 -9.89290 -9.89079 -9.89053 -9.89033 -9.89000 -7.65700 -5.68020 -5.67602 -5.66577 -0.84011 -0.75413 -0.71673 -0.70681 -0.68583 -0.67079 -0.66331 -0.60956 -0.57838 -0.56533 -0.54472 -0.52978 -0.50531 -0.49785 -0.47283 -0.43254 -0.42374 -0.41553 -0.40307 -0.40111 -0.38641 -0.38478 -0.38041 -0.36876 -0.36288 -0.36037 -0.35099 -0.33829 -0.33086 -0.31870 -0.31706 -0.30962 -0.30318 -0.30088 -0.28972 -0.28175 -0.27682 -0.26971 -0.25617 -0.25111 -0.22554 -0.17366 -0.15860 -0.02521 0.02025 0.03467 0.07610 0.08120 0.09237 0.09719 0.09807 0.10172 0.10629 0.11524 0.11988 0.12290 0.12934 0.13685 0.14058 0.14362 0.14941 0.15500 0.16180 0.16641 0.17018 0.17690 0.18232 0.18344 0.19887 0.20060 0.20100 0.20599 0.20642 0.20725 0.20951 0.21818 0.22428 0.23767 0.24203 0.24599 0.25403 0.26363 0.27248 0.27969 0.28846 0.30176 0.30573 0.31347 0.31771 0.32030 0.32818 0.33423 0.35318 0.35949 0.36467 0.37856 0.38301 0.38986 0.40192 0.40336 0.40523 0.42000 0.43206 0.43991 0.45082 0.45216 0.46111 0.47582 0.49006 0.50940 0.51654 0.53530 0.53931 0.55125 0.55852 0.56908 0.58305 0.60029 0.62563 0.63133 0.63817 0.67347 0.68147 0.70819 0.76267 0.77444 0.79722 0.84085 0.87320 0.87544 0.90617 0.91209 0.92667 0.95186 0.96594 0.99342 0.99612 1.00309 1.01569 1.03589 1.04942 1.07489 1.09029 1.10265 1.10616 1.12051 1.12719 1.13664 1.16937 1.17142 1.18153 1.20492 1.20668 1.23232 1.24430 1.25882 1.26511 1.27091 1.27706 1.32142 1.35667 1.39728 1.44245 1.45288 1.48341 1.59488 5.16577 5.18089 5.24697 7.43077 22.41384 22.48519 22.52917 22.58681 22.60219 22.60798 22.64100 22.65869 22.68024 22.68366 22.68628 22.70019 22.70872 31.58630 191.67186 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 S N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.169770 -0.159507 0.503786 -0.481603 -0.463232 -0.383033 -0.380242 -0.546150 -0.400591 -0.400603 -0.401211 -0.716363 -0.711955 -0.030046 -0.610634 0.243631 0.207550 0.204252 0.251763 0.177855 0.217025 0.215821 0.178277 0.214475 0.213579 0.191347 0.203143 0.203170 0.191112 0.215024 0.189143 0.277878 0.243519 0.244503 0.276259 0.223221 0.214555 0.214512 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 S N C C C C C C C C C C C C C 0.169770 -0.159507 0.503786 -0.030421 -0.007217 0.011847 0.013856 -0.118097 -0.006100 -0.006321 0.002956 -0.194966 -0.191194 0.193175 -0.181567 0.00000 6.07607446e-01 -9.00452686e-01 -1.29530921e-01 1.75062951e+02 8.05975012e+00 1.54748504e+02 -5.24768998e+00 -8.37270224e+00 1.47833003e+02 -9.8615 -4.3318 0.0011 0.0012 0.0024 12.8538 42.1729 55.1426 62.1295 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.0293 54.9035 62.1095 75.7216 114.3592 151.7674 176.1975 212.4431 221.5453 244.0351 266.3400 302.5594 311.4735 329.2461 377.8400 391.5368 409.7324 446.6505 451.0437 472.4220 478.9565 534.8584 549.6397 606.3375 636.4883 651.3094 701.3125 779.8470 790.6877 806.7118 846.5728 857.3423 870.9495 907.5193 915.8041 935.4720 937.4659 942.4909 951.6103 955.8189 995.6039 1006.6563 1016.1986 1033.7895 1058.4960 1067.1652 1071.7884 1079.9370 1090.2266 1120.4258 1136.0234 1146.0358 1146.7988 1148.8685 1198.5828 1208.7771 1224.0012 1236.4464 1261.2100 1267.4023 1277.2237 1289.4132 1291.1480 1294.6509 1305.6885 1327.2037 1328.6561 1333.6970 1343.4034 1348.1368 1352.0426 1352.9698 1370.8089 1422.3278 1423.9847 1431.6366 1451.3696 1457.1783 1459.7485 1461.0022 1466.6279 1470.2598 1478.0445 1483.3465 1650.7875 2835.5243 2846.4852 2955.9666 2965.9681 2979.0683 2981.8225 2982.2984 2983.3447 3024.2858 3026.1385 3027.0735 3032.3492 3040.9898 3043.1378 3048.6344 3050.6714 3066.0952 3070.1024 3079.7214 3092.8425 3098.3866 3100.1790 3191.9219 2.5751 3.0490 4.5247 3.4318 3.1990 2.7176 2.7924 2.2402 2.3490 2.6420 2.9913 2.4539 2.5655 2.5512 2.3272 2.1841 2.1938 2.8129 2.3807 1.9756 2.8849 1.8385 2.0661 4.5005 4.5049 2.3394 2.2577 1.6388 2.6868 1.4773 1.9571 1.8043 1.6140 2.1293 2.0940 1.4817 1.5938 1.8604 2.4144 1.3249 1.4132 1.5396 2.8656 2.5455 2.0826 2.2848 1.8363 1.9984 1.5379 2.7325 1.2910 1.5497 1.5670 1.4391 1.5055 1.3251 1.7231 1.3758 1.2592 1.1922 1.2159 1.3304 1.3070 1.4069 1.3015 1.4183 1.2918 1.3438 1.4575 1.4786 1.4898 1.4281 1.3471 1.0937 1.1652 1.0912 1.0913 1.1115 1.0884 1.0799 1.0933 1.0788 1.0874 1.0903 4.5490 1.0720 1.0705 1.0609 1.0628 1.0634 1.0633 1.0602 1.0637 1.0962 1.0591 1.0606 1.0961 1.1025 1.0943 1.0938 1.1028 1.0855 1.0871 1.0654 1.0874 1.1069 1.1068 1.1143 0.0027 0.0054 0.0103 0.0116 0.0246 0.0369 0.0511 0.0596 0.0679 0.0927 0.1250 0.1324 0.1466 0.1629 0.1957 0.1973 0.2170 0.3306 0.2854 0.2598 0.3899 0.3099 0.3678 0.9749 1.0753 0.5847 0.6542 0.5872 0.9897 0.5664 0.8264 0.7814 0.7213 1.0332 1.0348 0.7640 0.8253 0.9737 1.2882 0.7132 0.8254 0.9192 1.7435 1.6028 1.3748 1.5331 1.2428 1.3732 1.0770 2.0211 0.9817 1.1992 1.2142 1.1191 1.2743 1.1408 1.5210 1.2392 1.1801 1.1283 1.1686 1.3032 1.2838 1.3894 1.3073 1.4719 1.3436 1.4084 1.5497 1.5833 1.6045 1.5403 1.4914 1.3036 1.3921 1.3177 1.3544 1.3905 1.3664 1.3581 1.3856 1.3740 1.3996 1.4134 7.3037 5.0781 5.1106 5.4614 5.5084 5.5606 5.5702 5.5555 5.5782 5.9073 5.7144 5.7259 5.9383 6.0072 5.9709 5.9895 6.0470 6.0125 6.0372 5.9535 6.1286 6.2606 6.2672 6.6890 0.0433 0.1805 0.3827 0.1741 0.5541 0.6007 0.0409 0.0898 2.8061 0.0135 0.4779 1.5554 1.7954 1.6372 1.7423 0.7665 0.2232 0.9702 12.7541 4.0277 0.4817 8.3430 0.9286 4.0985 0.8950 1.5482 10.6989 0.0621 3.2030 0.0020 3.3873 5.5453 5.4617 6.2584 38.3858 30.8926 16.5671 43.4695 29.7211 1.3509 7.6406 11.0064 4.8887 12.3041 9.3364 22.1297 11.5473 28.9895 8.9455 3.9350 0.9538 5.3135 6.6069 5.1637 2.1933 18.7901 12.8914 5.9976 1.3296 1.3981 24.0559 18.0600 2.4510 1.9271 0.6569 10.1758 8.9412 1.9847 0.0050 0.6466 8.5491 0.8061 0.3448 3.0620 5.8061 13.7848 7.4206 9.0707 18.3169 4.8427 9.9359 5.5581 9.4431 17.2826 31.1134 41.5494 128.9951 23.3720 38.9219 45.5070 13.6452 32.9974 46.7713 20.7594 16.9993 21.8970 76.0119 28.0134 23.2013 25.3348 81.5568 53.1056 21.8083 22.1517 7.7910 27.9378 12.5553 28.8112 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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