Gaussian 09 GINC-KIMIK2021 CBGUSER 000239059 EM64L-G09RevD.01 10-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 307.6690999999998 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,7,9,8,10,19,20,21,22,12,23,5,6,11,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:38ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s5;s6;s2s4;s11;s7;s8;s9;s10;s13s15;s14s16;s12;s12;s19;s20;s1s21s22;s4;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18853.inp" -scrdir="/scratch/" chk=000239059.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 000239059 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R40 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 11 4 5 6 11 24 7 9 8 10 13 25 14 26 15 27 16 28 12 19 20 17 29 18 30 17 31 18 32 33 34 21 35 22 36 23 37 23 38 1.724 1.215 1.4131 1.4544 1.4735 1.406 1.024 1.409 1.4078 1.4031 1.4026 1.3952 1.0893 1.3977 1.0896 1.3963 1.0867 1.396 1.097 1.5003 1.4022 1.4013 1.3986 1.0898 1.3986 1.0891 1.3978 1.0896 1.3996 1.0896 1.087 1.0887 1.397 1.0927 1.3972 1.0916 1.3976 1.0905 1.3976 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 11 3 3 7 3 3 8 5 5 13 6 6 14 5 5 15 6 6 16 2 2 4 11 11 19 7 7 17 8 8 18 9 9 17 10 10 18 13 13 15 14 14 16 12 12 21 12 12 22 19 19 23 20 20 23 1 1 21 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 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 6 6 11 24 24 7 9 9 8 10 10 13 25 25 14 26 26 15 27 27 16 28 28 4 12 12 19 20 20 17 29 29 18 30 30 17 31 31 18 32 32 15 33 33 16 34 34 21 35 35 22 36 36 23 37 37 23 38 38 21 22 22 115.7806 111.4385 115.9424 126.2642 111.4034 122.3138 119.0254 120.6449 119.8932 115.6814 123.2698 121.0484 119.6185 120.8167 119.5644 119.0608 120.2067 120.7313 119.5956 120.9493 119.455 119.1741 120.0312 120.793 122.9368 124.3247 112.7349 118.5579 120.6721 120.7306 120.6522 119.4718 119.8757 120.3115 119.6991 119.9895 120.6736 119.4691 119.8573 120.2641 119.6791 120.0568 119.5661 120.1993 120.2344 120.1407 119.9431 119.9162 119.8485 119.9884 120.1603 119.8485 120.3118 119.8359 118.67 120.6624 120.6663 118.6796 120.6795 120.6404 118.9067 118.8773 122.2159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 24 24 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 2 2 4 4 11 11 20 20 11 11 19 19 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 12 12 35 35 12 12 36 36 19 19 37 37 20 20 38 38 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 11 24 11 24 7 9 7 9 8 10 8 10 2 12 2 12 13 25 13 25 15 27 15 27 14 26 14 26 16 28 16 28 17 29 17 29 18 30 18 30 17 31 17 31 18 32 18 32 19 20 19 20 21 35 21 35 22 36 22 36 15 33 15 33 16 34 16 34 13 33 13 33 14 34 14 34 23 37 23 37 23 38 23 38 1 22 1 22 1 21 1 21 63.8747 -114.575 -71.4903 110.06 -160.4298 27.1602 -27.0869 160.5031 -107.6196 72.6226 117.0929 -62.6649 -0.8553 179.8063 177.4368 -1.9017 -172.1851 7.5826 0.2831 -179.9492 172.2739 -7.6419 -0.0705 -179.9863 -179.5342 0.0575 0.2294 179.8211 179.6486 -0.8257 -0.0966 179.429 -0.3252 179.904 179.9041 0.1333 -0.2104 179.8015 -179.7999 0.212 -0.1038 179.8552 179.8133 -0.2277 -0.0562 179.9018 -179.5782 0.3799 -58.7792 118.9528 120.5484 -61.7195 178.7084 -0.6872 0.9777 -178.4178 -178.4463 0.8456 -0.7637 178.5281 0.1524 -179.7035 179.9223 0.0664 0.0615 -179.9165 -179.9505 0.0715 0.0644 179.9202 -179.8945 -0.0386 0.0739 -179.948 -179.884 0.0941 -0.4997 179.9064 178.8948 -0.6991 0.0805 179.8159 -179.2147 0.5207 179.9254 -0.1853 -0.4807 179.4086 -179.7147 0.3959 0.5498 -179.3396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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= 14878 NPrTT= 75993 LenC2= 12643 LenP2D= 40001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.30D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00368 0.00587 0.00687 0.01126 0.01498 0.01579 0.01703 0.01929 0.01954 0.01992 0.02015 0.02058 0.02076 0.02091 0.02096 0.02099 0.02108 0.02110 0.02113 0.02116 0.02120 0.02123 0.02125 0.02128 0.02130 0.02133 0.02141 0.02154 0.02180 0.02202 0.02322 0.02412 0.02704 0.04952 0.13748 0.14611 0.15729 0.15835 0.15925 0.15986 0.15989 0.15998 0.16001 0.16005 0.16015 0.16020 0.16041 0.16094 0.16496 0.18136 0.21598 0.21682 0.21938 0.22038 0.22082 0.22422 0.22782 0.23018 0.23569 0.24209 0.24695 0.24757 0.25080 0.25210 0.26485 0.28534 0.29430 0.32430 0.33871 0.34323 0.34513 0.34662 0.34747 0.34775 0.34843 0.34856 0.34877 0.34935 0.34979 0.35007 0.35192 0.35363 0.35706 0.38149 0.39563 0.40362 0.41396 0.41802 0.41969 0.42077 0.42248 0.43376 0.43738 0.44006 0.44739 0.45266 0.45355 0.45683 0.45865 0.45942 0.46057 0.46198 0.46493 0.46900 0.49409 0.55719 0.90171 RFO step: Lambda=-1.22482232D-08. 1 2 3 0.00179846 0.00000156 0.00000000 0.00000092 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.43972 2.38723 2.64921 2.70468 2.70950 2.65369 1.93520 2.68868 2.68403 2.68208 2.68361 2.66342 2.06778 2.66558 2.06890 2.66625 2.06683 2.66363 2.06716 2.84372 2.68138 2.68376 2.67442 2.07096 2.67180 2.07095 2.67167 2.07084 2.67383 2.07081 2.06912 2.06927 2.66216 2.06849 2.66826 2.07110 2.66472 2.06644 2.66170 2.06658 2.04698 2.04760 2.18632 2.12593 2.03766 2.10967 2.09994 2.10000 2.08185 2.09598 2.10372 2.08329 2.09472 2.09228 2.09612 2.09665 2.09009 2.09642 2.09582 2.09091 2.09617 2.09404 2.09083 2.09796 2.13412 2.14613 2.00293 2.04621 2.15682 2.07992 2.10839 2.07969 2.09499 2.10561 2.08270 2.09487 2.10773 2.08064 2.09475 2.10825 2.08009 2.09462 2.07774 2.10239 2.10306 2.07828 2.10245 2.10238 2.10893 2.06679 2.10740 2.10553 2.11130 2.06542 2.07137 2.11016 2.10165 2.07225 2.10946 2.10140 2.07863 2.07635 2.12814 1.77434 -1.21751 -1.29849 1.99285 2.62007 -0.46450 -0.59636 2.60225 -0.57873 2.54108 2.63772 -0.52565 -0.06600 3.07301 2.91975 -0.22443 -3.10099 0.02840 -0.01583 3.11356 3.09146 -0.07562 0.00630 3.12241 3.13197 -0.00162 0.01190 -3.12169 3.14005 -0.03036 -0.02317 3.08961 0.01443 3.14000 -3.11493 0.01064 0.00745 -3.13953 3.14101 -0.00597 0.00481 3.13368 -3.11121 0.01766 0.01533 3.13383 -3.09733 0.02117 -0.40140 2.71655 2.74279 -0.42244 3.13954 0.00979 0.02051 -3.10925 -3.13552 -0.04120 -0.01800 3.07632 -0.00328 3.13627 -3.12872 0.01084 -0.01540 3.13860 3.13162 0.00244 -0.00638 3.13726 -3.13514 0.00849 0.00398 3.13317 -3.11433 0.01486 -0.00649 3.13797 3.12299 -0.01574 0.00160 3.13024 -3.09394 0.03470 -3.14029 -0.01055 -0.00154 3.12820 -3.14048 0.01296 0.01402 -3.11574 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00006 -0.00008 -0.00007 -0.00008 -0.00004 -0.00008 -0.00004 0.00005 0.00003 0.00008 0.00006 -0.00004 -0.00006 -0.00014 -0.00016 0.00013 0.00013 0.00011 0.00011 -0.00006 -0.00003 -0.00006 -0.00003 0.00011 0.00004 0.00011 0.00004 -0.00007 -0.00002 -0.00008 -0.00003 0.00007 0.00003 0.00003 -0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00005 -0.00001 0.00000 -0.00004 -0.00003 -0.00008 -0.00007 -0.00001 -0.00001 0.00002 0.00004 0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00005 0.00007 0.00006 -0.00003 -0.00006 0.00001 -0.00004 -0.00007 0.00006 -0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00005 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00007 -0.00009 0.00012 -0.00012 -0.00005 -0.00011 0.00000 0.00011 0.00004 -0.00004 0.00000 -0.00004 -0.00005 0.00009 -0.00001 -0.00006 0.00006 -0.00005 -0.00008 0.00013 -0.00001 0.00007 -0.00006 0.00007 -0.00005 -0.00001 0.00006 -0.00008 0.00002 -0.00006 0.00006 0.00000 0.00001 0.00002 -0.00003 -0.00004 0.00003 0.00001 0.00001 -0.00006 0.00005 0.00008 -0.00004 -0.00003 0.00000 -0.00004 0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00112 -0.00068 -0.00055 -0.00011 -0.00181 -0.00189 -0.00243 -0.00251 0.00094 0.00111 0.00156 0.00174 -0.00015 -0.00018 -0.00061 -0.00064 -0.00006 0.00004 0.00003 0.00012 -0.00004 -0.00022 -0.00011 -0.00030 0.00018 0.00022 0.00001 0.00005 -0.00012 -0.00001 0.00005 0.00016 0.00008 0.00004 -0.00002 -0.00006 -0.00006 0.00000 -0.00010 -0.00003 0.00010 0.00003 0.00028 0.00021 -0.00005 0.00002 -0.00017 -0.00009 -0.00001 -0.00006 0.00001 -0.00004 -0.00012 -0.00007 -0.00007 -0.00002 0.00014 0.00014 0.00009 0.00009 -0.00010 -0.00005 -0.00006 -0.00001 0.00006 0.00006 -0.00001 -0.00001 0.00001 -0.00004 0.00008 0.00003 0.00000 0.00000 -0.00007 -0.00007 0.00001 0.00002 -0.00004 -0.00004 -0.00005 -0.00003 -0.00005 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00003 3.43970 2.38728 2.64928 2.70475 2.70947 2.65363 1.93520 2.68865 2.68396 2.68214 2.68360 2.66343 2.06779 2.66553 2.06888 2.66625 2.06683 2.66368 2.06716 2.84371 2.68136 2.68376 2.67442 2.07095 2.67183 2.07095 2.67169 2.07083 2.67378 2.07081 2.06913 2.06927 2.66216 2.06849 2.66826 2.07110 2.66473 2.06644 2.66170 2.06658 2.04696 2.04767 2.18623 2.12605 2.03754 2.10961 2.09983 2.10000 2.08196 2.09602 2.10368 2.08329 2.09469 2.09223 2.09621 2.09664 2.09004 2.09648 2.09577 2.09083 2.09630 2.09402 2.09090 2.09790 2.13419 2.14608 2.00292 2.04626 2.15674 2.07995 2.10833 2.07975 2.09499 2.10562 2.08271 2.09484 2.10769 2.08067 2.09476 2.10826 2.08003 2.09467 2.07782 2.10234 2.10302 2.07828 2.10241 2.10242 2.10892 2.06679 2.10741 2.10552 2.11126 2.06547 2.07137 2.11019 2.10162 2.07224 2.10948 2.10139 2.07861 2.07636 2.12815 1.77322 -1.21819 -1.29903 1.99274 2.61826 -0.46640 -0.59879 2.59974 -0.57779 2.54219 2.63929 -0.52392 -0.06615 3.07283 2.91914 -0.22507 -3.10104 0.02844 -0.01580 3.11369 3.09143 -0.07584 0.00619 3.12211 3.13214 -0.00141 0.01191 -3.12164 3.13992 -0.03037 -0.02312 3.08977 0.01451 3.14004 -3.11495 0.01058 0.00739 -3.13953 3.14091 -0.00600 0.00491 3.13371 -3.11093 0.01787 0.01528 3.13385 -3.09750 0.02108 -0.40142 2.71648 2.74281 -0.42247 3.13942 0.00972 0.02044 -3.10927 -3.13538 -0.04106 -0.01791 3.07641 -0.00338 3.13622 -3.12877 0.01083 -0.01534 3.13866 3.13161 0.00243 -0.00636 3.13722 -3.13506 0.00852 0.00398 3.13317 -3.11440 0.01478 -0.00647 3.13799 3.12295 -0.01578 0.00155 3.13020 -3.09399 0.03467 -3.14028 -0.01052 -0.00154 3.12822 -3.14046 0.01295 0.01402 -3.11576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.009501 0.001798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.061677e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 11 4 5 6 11 24 7 9 8 10 13 25 14 26 15 27 16 28 12 19 20 17 29 18 30 17 31 18 32 33 34 21 35 22 36 23 37 23 38 1.8202 1.2633 1.4019 1.4313 1.4338 1.4043 1.0241 1.4228 1.4203 1.4193 1.4201 1.4094 1.0942 1.4106 1.0948 1.4109 1.0937 1.4095 1.0939 1.5048 1.4189 1.4202 1.4152 1.0959 1.4139 1.0959 1.4138 1.0958 1.4149 1.0958 1.0949 1.095 1.4088 1.0946 1.412 1.096 1.4101 1.0935 1.4085 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 11 3 3 7 3 3 8 5 5 13 6 6 14 5 5 15 6 6 16 2 2 4 11 11 19 7 7 17 8 8 18 9 9 17 10 10 18 13 13 15 14 14 16 12 12 21 12 12 22 19 19 23 20 20 23 1 1 21 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 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 6 6 11 24 24 7 9 9 8 10 10 13 25 25 14 26 26 15 27 27 16 28 28 4 12 12 19 20 20 17 29 29 18 30 30 17 31 31 18 32 32 15 33 33 16 34 34 21 35 35 22 36 36 23 37 37 23 38 38 21 22 22 117.2831 117.3187 125.2671 121.807 116.7493 120.8751 120.318 120.3211 119.2813 120.0906 120.5341 119.3636 120.0187 119.8787 120.0988 120.1289 119.7535 120.116 120.0816 119.8002 120.102 119.9795 119.7955 120.2042 122.2763 122.9642 114.7594 117.2389 123.5768 119.1707 120.8021 119.1575 120.034 120.6423 119.3297 120.0273 120.7639 119.2118 120.0202 120.7939 119.1802 120.0127 119.0457 120.458 120.4962 119.0769 120.4615 120.4577 120.8329 118.4183 120.7453 120.6381 120.9685 118.3397 118.6808 120.9032 120.4158 118.7311 120.8633 120.4013 119.0968 118.9662 121.9336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 5 5 6 6 4 4 6 6 4 4 5 5 3 3 24 24 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 2 2 4 4 11 11 20 20 11 11 19 19 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 12 12 35 35 12 12 36 36 19 19 37 37 20 20 38 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 11 24 11 24 7 9 7 9 8 10 8 10 2 12 2 12 13 25 13 25 15 27 15 27 14 26 14 26 16 28 16 28 17 29 17 29 18 30 18 30 17 31 17 31 18 32 18 32 19 20 19 20 21 35 21 35 22 36 22 36 15 33 15 33 16 34 16 34 13 33 13 33 14 34 14 34 23 37 23 37 23 38 23 38 1 22 1 22 1 21 1 101.6622 -69.7581 -74.3979 114.1818 150.1188 -26.6141 -34.1691 149.098 -33.1588 145.5931 151.1304 -30.1177 -3.7813 176.0706 167.2895 -12.8587 -177.6735 1.6274 -0.9067 178.3941 177.1278 -4.3327 0.3612 178.9006 179.4484 -0.093 0.6819 -178.8595 179.9114 -1.7393 -1.3277 177.0217 0.8267 179.9088 -178.4726 0.6095 0.4271 -179.8818 179.9668 -0.3421 0.2758 179.5466 -178.2592 1.0116 0.8785 179.5555 -177.4641 1.2129 -22.9987 155.6468 157.1505 -24.2039 179.8826 0.5608 1.175 -178.1468 -179.6521 -2.3606 -1.0313 176.2602 -0.1881 179.6951 -179.2622 0.621 -0.8825 179.8285 179.4286 0.1395 -0.3653 179.7515 -179.6302 0.4866 0.2282 179.5173 -178.4379 0.8512 -0.3717 179.7923 178.9343 -0.9018 0.0919 179.3493 -177.2695 1.9879 -179.9251 -0.6042 -0.0883 179.2326 -179.936 0.7423 0.8031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.6690999999998 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97433 1.00998 1.08764 0.92516 1.78393 1.80328 1.80179 0.22820 0.22704 0.22742 0.69119 0.93293 0.91109 0.53636 0.95302 0.93969 1.13243 0.85921 0.97074 0.84811 1.28954 1.02589 1.09944 0.38315 0.36568 0.22402 1.15936 0.83073 0.82806 0.82460 0.82673 0.94390 1.23904 0.05121 0.09656 0.41012 1.15922 0.83104 0.82577 0.74086 0.87193 1.21292 0.99257 0.12328 0.50618 0.17274 1.17443 0.81397 0.76994 0.32118 0.91950 0.84962 0.79576 -0.11831 -0.07283 0.13104 1.17439 0.81393 0.76052 0.37698 0.82582 0.81085 0.93597 0.14165 -0.02922 -0.12967 1.17430 0.81406 0.75081 0.52151 0.89713 0.94347 0.80821 0.11256 0.13563 0.22557 1.17439 0.81400 0.75531 0.53403 0.79597 0.89181 0.93566 0.18844 0.09512 0.22565 1.17429 0.81408 0.74860 0.51822 0.93048 0.90320 0.81631 0.19022 0.03541 0.25017 1.17436 0.81396 0.75639 0.52855 0.79999 0.90060 0.93011 0.18535 0.03455 0.14910 1.17446 0.81389 0.79191 0.25829 0.91737 0.74818 0.85610 0.08271 0.16836 0.04887 1.17429 0.81389 0.75390 0.42706 0.90424 0.89039 0.83719 -0.09762 -0.10864 0.09148 1.17439 0.81410 0.75596 0.51718 0.92879 0.91451 0.77652 0.15510 -0.04370 0.23226 1.17439 0.81413 0.75584 0.51158 0.80389 0.89069 0.92827 0.21184 0.07469 0.04919 1.17439 0.81411 0.75609 0.51158 0.91472 0.92868 0.77586 0.01564 0.11716 0.21179 1.17438 0.81409 0.75425 0.53597 0.79536 0.89033 0.93810 0.16755 0.06333 0.12723 1.17436 0.81417 0.75264 0.51443 0.90700 0.92683 0.79715 0.03241 0.11188 0.23328 1.17439 0.81413 0.75624 0.52673 0.80041 0.90445 0.91395 0.20485 0.16317 -0.01848 1.17437 0.81398 0.75462 0.55353 0.91706 0.89182 0.81260 0.05414 0.19685 0.20953 1.17436 0.81401 0.75339 0.53991 0.92844 0.89220 0.80650 0.12045 0.15907 0.19373 1.17435 0.81406 0.75371 0.50414 0.93136 0.88404 0.81531 0.06741 0.10478 0.15266 1.17435 0.81406 0.75319 0.50242 0.91730 0.88862 0.82482 -0.00572 0.12966 0.20667 1.17439 0.81398 0.75765 0.59657 0.80016 0.92973 0.86479 -0.05418 0.07911 0.17901 0.49158 0.18185 0.51621 0.22306 0.51616 0.21897 0.51899 0.24020 0.50447 0.18541 0.51928 0.25372 0.51903 0.24824 0.51964 0.25444 0.51824 0.24597 0.51988 0.24989 0.51898 0.24786 0.51346 0.22278 0.51527 0.22033 0.51286 0.22559 0.51311 0.22593 -0.1733 -0.9307 -2.1280 2.3291 -140.2473 -126.4969 -139.7522 7.8664 -2.0344 4.8743 -4.7485 9.0019 -4.2534 7.8664 -2.0344 4.8743 -212.0631 7.6118 28.6435 -56.3918 0.5632 35.4744 -50.1051 -19.0076 26.2262 5.3919 -10145.6901 -3004.5282 -705.4766 133.2263 417.3511 156.5839 -131.1592 383.7573 -187.2858 -1970.6186 -1749.0338 -645.9723 68.2881 78.2542 64.5152 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 0 307.6690999999998 AuxInfo=1/0/N:17,18,13,15,14,16,7,9,8,10,19,20,21,22,12,23,5,6,11,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:38ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s5;s6;s2s4;s11;s7;s8;s9;s10;s13s15;s14s16;s12;s12;s19;s20;s1s21s22;s4;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.867006 0.000000 8.284206 2.821425 0.000000 6.889185 2.337186 1.401903 0.000000 9.087453 3.622101 1.431257 2.419364 0.000000 8.964128 3.269342 1.433804 2.422006 2.544417 0.000000 10.420771 4.918337 2.475630 3.675640 1.422789 3.060105 0.000000 8.630485 3.831500 2.471996 2.876766 3.770745 1.419297 4.268878 0.000000 8.734500 3.678240 2.473536 2.848392 1.420328 3.767524 2.453247 4.944669 0.000000 10.184586 3.918953 2.478193 3.659795 3.046203 1.420106 3.151981 2.451073 4.255575 0.000000 6.136107 1.263269 2.452041 1.404272 3.389008 3.173262 4.746946 3.527887 3.472160 4.208549 0.000000 4.633054 2.434976 3.771845 2.450827 4.668508 4.487913 6.034940 4.517428 4.558869 5.630978 1.504834 0.000000 11.311279 5.948299 3.762126 4.823812 2.453005 4.449681 1.409420 5.678286 2.822705 4.385927 5.823311 7.054411 0.000000 9.587707 4.829066 3.762321 4.256415 4.960779 2.452325 5.241398 1.410564 6.198299 2.823768 4.733710 5.672810 6.624104 0.000000 9.787505 4.983263 3.762037 4.231151 2.452942 4.962451 2.823492 6.200607 1.410917 5.235758 4.849154 5.850071 2.438147 7.402080 0.000000 11.005430 4.904696 3.764368 4.817823 4.434331 2.450293 4.377537 2.820579 5.665014 1.409533 5.261916 6.593832 5.554976 2.438330 6.616328 0.000000 11.036522 5.989615 4.276477 5.060502 2.846029 5.250756 2.456058 6.520976 2.455627 5.301430 5.879583 6.989709 1.415243 7.597592 1.413787 6.581125 0.000000 10.746451 5.308153 4.277404 5.071337 5.239979 2.843623 5.295246 2.453898 6.512142 2.455785 5.494536 6.625461 6.580119 1.413858 7.591863 1.414931 7.633558 0.000000 4.100932 2.885858 4.920386 3.701815 5.673766 5.626369 7.085599 5.736091 5.319308 6.610839 2.496497 1.418927 7.999657 6.793536 6.498663 7.548997 7.759710 7.642802 0.000000 4.101990 3.697931 4.302059 2.925555 5.262982 4.963573 6.517488 4.687496 5.289760 6.274778 2.577858 1.420183 7.569456 5.828504 6.546803 7.163661 7.595035 6.986153 2.448405 0.000000 2.792478 4.283903 6.186928 4.881842 6.941822 6.892326 8.347210 6.848832 6.531830 7.945531 3.807581 2.459062 9.234723 7.867075 7.644277 8.839577 8.937872 8.817291 1.408756 2.833456 0.000000 2.789336 4.873241 5.706854 4.321465 6.611249 6.361268 7.870749 5.993431 6.511006 7.668488 3.863527 2.460579 8.865746 7.045807 7.689125 8.512411 8.798049 8.251977 2.831543 1.411984 2.464428 0.000000 1.820224 5.082886 6.491409 5.104668 7.320354 7.181770 8.667594 6.936549 7.026638 8.385034 4.316113 2.812831 9.598098 7.957673 8.154717 9.246032 9.383023 9.068119 2.424820 2.426856 1.410108 1.408512 0.000000 6.597047 3.244630 2.075177 1.024062 2.827405 3.125400 3.960071 3.367985 3.143321 4.440083 2.120523 2.617572 5.014201 4.767842 4.398812 5.571880 5.207021 5.719764 3.946658 2.629176 4.925551 3.944798 4.899036 0.000000 10.851718 5.321984 2.705800 4.011099 2.184669 2.789721 1.094221 3.833883 3.445880 2.746867 5.145547 6.447053 2.174996 4.607452 3.917524 3.746684 3.445647 4.578549 7.590870 6.823689 8.850564 8.200694 9.094613 4.300380 0.000000 7.784735 3.910112 2.697131 2.599956 4.050805 2.180663 4.709692 1.094812 5.077495 3.443487 3.284646 3.962538 6.092216 2.176698 6.378815 3.915370 6.822432 3.444652 5.271082 3.852485 6.245331 5.097848 6.151391 2.826008 4.391235 0.000000 7.793394 3.048261 2.702906 2.563928 2.181191 4.037267 3.445342 5.073880 1.093717 4.678642 2.807603 3.727180 3.916202 6.371350 2.175960 6.063374 3.444636 6.803959 4.332184 4.585967 5.522187 5.727930 6.100917 2.889827 4.351796 5.074442 0.000000 10.592061 4.040061 2.707431 3.974796 2.772453 2.181086 2.754779 3.442390 3.813540 1.093893 4.472655 5.965571 3.767180 3.917030 4.600380 2.175954 4.592160 3.445580 6.834087 6.751924 8.216464 8.150287 8.773533 4.778126 2.594016 4.347680 4.343429 0.000000 12.336383 6.938358 4.639005 5.778343 3.441139 5.119693 2.166230 6.282541 3.918551 4.891926 6.829776 8.077727 1.095902 7.084397 3.434562 5.884192 2.180935 6.917746 9.061327 8.536786 10.298764 9.840913 10.626666 5.940309 2.492144 6.760206 5.012078 4.282390 0.000000 9.561715 5.533136 4.638800 4.916774 5.900606 3.440904 6.210196 2.169124 7.108730 3.919626 5.332229 6.044646 7.598358 1.095901 8.345901 3.434805 8.572393 2.179614 7.158833 6.003971 8.094934 7.087477 8.045633 5.303136 5.553968 2.496718 7.215508 5.012767 8.043320 0.000000 9.746169 5.411541 4.638830 4.883174 3.440846 5.898379 3.919300 7.108221 2.168111 6.199979 5.301717 6.129547 3.434665 8.343475 1.095840 7.586948 2.179425 8.564178 6.581776 6.871391 7.631591 7.887966 8.205268 5.002114 5.013342 7.218105 2.494352 5.539241 4.345812 9.269878 0.000000 11.971145 5.642496 4.641991 5.764853 5.101409 3.438450 4.880370 3.916263 6.266087 2.166514 6.146215 7.522481 5.883019 3.434356 7.074532 1.095825 6.918406 2.180362 8.392372 8.179226 9.712686 9.529716 10.203397 6.552713 4.255030 5.011013 6.724097 2.494238 6.088154 4.345393 8.028950 0.000000 11.883824 6.995843 5.371345 6.125949 3.940960 6.324490 3.447962 7.597823 3.448159 6.297270 6.911344 7.974139 2.184671 8.647239 2.183765 7.530878 1.094932 8.627450 8.678256 8.575845 9.818438 9.731258 10.277279 6.228202 4.349444 7.903023 4.349313 5.527201 2.518811 9.626826 2.517718 7.782547 0.000000 11.546878 6.262577 5.372413 6.138138 6.312648 3.938634 6.288366 3.446673 7.588357 3.447820 6.499962 7.573461 7.527170 2.183526 8.640481 2.184453 8.625762 1.095012 8.545563 7.901220 9.679951 9.113259 9.917128 6.772571 5.509275 4.349719 7.883797 4.349827 7.778295 2.517393 9.617717 2.518163 9.591786 0.000000 4.973819 2.554621 5.006590 3.991064 5.644391 5.678778 7.052094 5.974783 5.201242 6.466143 2.655290 2.165594 7.902379 6.976942 6.320168 7.407063 7.599634 7.648011 1.094595 3.432006 2.181597 3.925786 3.426239 4.444692 7.609002 5.699209 4.193949 6.561621 8.970430 7.449177 6.350009 8.146894 8.487159 8.538532 0.000000 4.948721 4.036302 3.923749 2.670663 4.946717 4.496280 6.059729 4.075373 5.205236 5.885513 2.834194 2.195434 7.169021 5.229067 6.464376 6.729819 7.356302 6.466544 3.449846 1.095980 3.928374 2.159645 3.412422 2.168294 6.242151 3.122497 4.702441 6.455538 8.062960 5.357687 6.926441 7.788423 8.357380 7.379107 4.346159 0.000000 2.921527 4.953758 7.092599 5.839006 7.779961 7.792358 9.199255 7.802767 7.264538 8.759238 4.678566 3.453742 10.028283 8.775787 8.301834 9.638817 9.641117 9.658848 2.182368 3.926900 1.093513 3.451037 2.178414 5.942130 9.748777 7.256600 6.210631 8.967891 11.107495 9.012473 8.184074 10.457906 10.475966 10.495078 2.530001 5.021597 0.000000 2.916692 5.835013 6.343490 5.000505 7.256739 6.948517 8.428310 6.438883 7.235617 8.310396 4.758563 3.455525 9.426287 7.438686 8.379853 9.101198 9.416485 8.728583 3.924947 2.184922 3.451176 1.093588 2.176883 4.470283 8.689901 5.445878 6.535346 8.859938 10.352968 7.358668 8.608391 10.153355 10.337081 9.552666 5.019125 2.493599 4.347590 0.000000 0.3610903 0.1187328 0.0965172 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= 251 252 252 252 252 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 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 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 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= 14878 NPrTT= 75993 LenC2= 12512 LenP2D= 39478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.81D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 252 252 252 252 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1376.05824656999 -1375.97394981193 0.084296758054 -1376.29703297389 -0.323083161961 -1376.34561101777 -0.048578043873 -1376.46329330934 -0.117682291576 -1376.46714202760 -0.003848718260 -1376.46828508990 -0.001143062294 -1376.46848801761 -0.000202927715 -1376.46850066713 -0.000012649519 -1376.46845601595 0.000044651179 -1376.46845555357 0.000000462387 -1376.46845666134 -0.000001107776 -1376.46845694706 -0.000000285715 -1376.46845697070 -0.000000023646 -1376.46845697281 -0.000000002112 -1376.46845697304 -0.000000000221 -1376.46845697305 -0.000000000018 -1376.46845697308 -0.000000000026 -1376.46845697 18 1.371580659307e+03 -6.945387069524e+03 2.337464492697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.81670632e-02 -3.66153830e-01 -8.37224253e-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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044994601 -0.001595397 -0.009355632 -0.020965627 0.003663896 0.064867546 -0.008566811 -0.002608749 0.027985457 0.008477299 0.003069248 -0.016380256 0.005531558 -0.009721874 -0.012122913 0.001229736 0.009381412 -0.016723258 -0.002980481 -0.006850724 -0.001004585 0.000293698 0.001746661 -0.002409095 0.004981691 -0.001303162 -0.001864523 0.005756339 0.009408449 0.011238119 0.014206426 -0.000118346 -0.061291651 -0.011573960 0.001615935 0.001855875 -0.007971864 0.000378528 0.003631041 -0.005024404 -0.007420113 -0.008859765 0.005262988 0.007071199 0.000975044 -0.000235527 -0.004753030 0.007989021 -0.005900701 0.009523151 0.003581801 -0.004669647 -0.009760589 0.002444464 -0.001306732 0.006236249 0.006103509 -0.004977320 -0.004943470 -0.005245907 0.001125703 0.006602174 0.004389758 0.000663651 -0.006478902 -0.003658489 -0.021633376 0.000129119 0.003769192 0.007631534 -0.000466067 0.004595307 -0.000545807 -0.002500166 -0.000968387 0.000530106 0.003036828 -0.002120678 0.004731155 -0.001551960 -0.002294982 -0.001900945 -0.000179273 -0.002756423 -0.003929597 -0.000437179 0.001218065 -0.002200317 -0.002638646 -0.003216985 0.002456228 0.003596964 0.000133797 0.000110991 -0.001298502 0.003754413 -0.002570751 0.004825040 0.001654503 -0.002286976 -0.004294122 0.000816535 -0.000866376 0.000763875 0.000880530 -0.001626557 -0.001838253 -0.000804953 0.002016958 0.001283949 0.000211701 0.001733115 -0.001574156 -0.001017197 0.064867546 0.011388360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1376.48938686862 -1376.48943252835 -0.000045659737 -1376.48943188215 0.000000646207 -1376.48943275313 -0.000000870987 -1376.48943281400 -0.000000060863 -1376.48943283869 -0.000000024696 -1376.48943283943 -0.000000000734 -1376.48943283941 0.000000000013 -1376.48943283945 -0.000000000038 -1376.48943284 9 1.370531635809e+03 -6.878470231383e+03 2.304406898770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -100.716512 -18.748386 -14.071708 -14.068384 -10.018150 -9.986754 -9.955466 -9.952985 -9.944224 -9.943258 -9.940366 -9.937494 -9.934037 -9.910198 -9.910003 -9.908196 -9.907867 -9.907712 -9.907011 -9.906920 -9.904492 -9.904214 -9.902298 -9.195520 -7.021293 -7.007632 -7.007106 -0.977248 -0.929526 -0.828256 -0.809478 -0.780957 -0.779700 -0.755513 -0.709327 -0.699091 -0.692321 -0.679344 -0.675305 -0.652758 -0.598243 -0.583285 -0.572769 -0.559901 -0.552634 -0.542435 -0.534521 -0.511091 -0.491378 -0.488379 -0.449056 -0.447638 -0.438053 -0.433657 -0.417890 -0.408056 -0.406524 -0.402109 -0.396195 -0.390908 -0.381686 -0.377158 -0.374782 -0.371173 -0.356803 -0.348032 -0.342849 -0.334286 -0.329295 -0.325129 -0.316975 -0.307096 -0.304825 -0.301988 -0.281481 -0.279511 -0.258402 -0.249678 -0.240294 -0.233421 -0.230119 -0.225371 -0.218644 -0.173042 -0.091111 -0.068643 -0.049582 -0.043495 -0.034281 -0.027119 -0.019858 -0.006559 0.039450 0.072068 0.079406 0.087396 0.091520 0.096053 0.103292 0.111132 0.127115 0.128658 0.130871 0.133303 0.136674 0.138380 0.139809 0.145635 0.150423 0.156224 0.158941 0.168096 0.173419 0.188304 0.194488 0.209964 0.217741 0.221341 0.225521 0.229026 0.243605 0.250657 0.253683 0.260069 0.266727 0.268888 0.276244 0.285302 0.286078 0.289743 0.292594 0.300582 0.308027 0.312297 0.316259 0.326558 0.332588 0.339265 0.340427 0.343528 0.349642 0.351805 0.354002 0.362119 0.363349 0.365072 0.372327 0.376008 0.378285 0.384218 0.385325 0.388526 0.394970 0.397240 0.398524 0.400690 0.407139 0.410457 0.416577 0.419385 0.424715 0.432210 0.440121 0.442859 0.451689 0.461795 0.475285 0.476391 0.482837 0.490454 0.498633 0.511632 0.520562 0.526433 0.543329 0.563008 0.577679 0.592464 0.595107 0.597896 0.606007 0.611161 0.617229 0.624528 0.626818 0.639163 0.640397 0.641718 0.650760 0.674236 0.678083 0.680502 0.702761 0.709828 0.725086 0.728322 0.758999 0.768282 0.814876 0.821172 0.831663 0.856107 0.871335 0.894749 0.900813 0.907970 0.912121 0.918466 0.922867 0.941577 0.946535 0.957776 0.961888 0.983468 0.990689 1.002986 1.011046 1.024287 1.046913 1.060680 1.064268 1.088920 1.097863 1.128178 1.133814 1.160176 1.179313 1.191473 1.195992 1.214763 1.264713 1.280205 1.314812 1.323184 1.369623 1.402638 1.439836 1.486371 1.489522 1.552655 1.750140 5.861732 5.893241 5.896308 8.793836 22.244118 22.295309 22.335913 22.464657 22.537559 22.543640 22.549493 22.555774 22.561803 22.563319 22.628741 22.633481 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0.51390 0.21861 0.51596 0.25758 0.51618 0.26002 0.51591 0.25808 0.51595 0.25800 0.51563 0.25458 0.51569 0.25542 0.50864 0.21039 0.51562 0.25188 0.51055 0.22714 0.51089 0.22937 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 Cl O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.041935 -0.219136 -0.242735 -0.427913 0.390782 0.448467 -0.387559 -0.378990 -0.364188 -0.378438 0.160595 0.311698 -0.212067 -0.205653 -0.219084 -0.211942 -0.258545 -0.260120 -0.348247 -0.358108 -0.208548 -0.217028 -0.098569 0.314198 0.266320 0.229985 0.252750 0.267496 0.226457 0.223800 0.226006 0.226048 0.229795 0.228892 0.280964 0.232508 0.262308 0.259738 0.00000 -2.99055593e-01 3.00625771e-01 -1.05489967e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7601 0.7641 -2.6813 2.8898 -138.6403 -132.5937 -139.3129 2.0844 -0.1603 5.2683 -1.7913 4.2553 -2.4639 2.0844 -0.1603 5.2683 -237.5122 11.4276 36.7508 -82.9789 15.8819 76.7533 -28.3540 -6.4464 28.5120 17.1034 -10334.4382 -3044.3310 -971.3384 112.4645 1056.7224 165.9175 16.4329 787.4118 -52.0370 -2166.7843 -1813.2768 -763.9484 -51.5569 243.6115 72.3061 0 -1376.4894328 7.154E-9 8.925E-6 -1.331819,3.1636961,-1.8318771,1.5497159,-0.1192046,3.9168875 C01 [X(C19H15Cl1N2O1)] -0.2990556 0.3006258 -1.0548997 @ 0.000000131 -0.000003687 -0.000002957 -0.000001694 -0.000005470 0.000019044 -0.000023307 0.000007289 -0.000016074 0.000023197 -0.000014151 0.000011595 0.000008097 0.000017121 0.000006982 0.000005895 -0.000010315 0.000006609 -0.000001862 -0.000003552 -0.000009919 -0.000001019 -0.000021547 -0.000011306 0.000000401 -0.000003537 0.000002143 0.000013877 0.000024899 0.000010433 -0.000014486 0.000014776 -0.000026160 0.000017588 -0.000002534 0.000001996 -0.000006713 0.000002686 0.000002226 0.000001711 0.000011186 -0.000000962 0.000004708 0.000008617 0.000000652 -0.000006114 -0.000025291 -0.000001933 0.000005034 -0.000010431 -0.000004500 -0.000007801 0.000018184 0.000015440 -0.000018596 0.000001501 -0.000001583 -0.000006451 -0.000005460 -0.000007998 0.000011515 -0.000002562 -0.000003364 0.000004112 -0.000003984 -0.000002143 -0.000008381 -0.000003410 -0.000000353 -0.000004878 0.000004279 -0.000001710 0.000005253 -0.000006136 0.000004429 -0.000000656 0.000008209 0.000008317 0.000004675 -0.000010016 0.000000595 -0.000006472 0.000006391 -0.000000935 0.000001736 0.000003542 0.000000522 -0.000004702 -0.000002751 0.000004579 0.000000940 0.000000690 -0.000004457 0.000001562 0.000007866 0.000006155 0.000001887 0.000003080 -0.000001294 0.000001657 -0.000001061 0.000002076 0.000003226 -0.000000252 -0.000001742 -0.000002669 0.000001557 0.000001750 0.000000356 -0.000000981 -0.000004215 -0.000001758 -0.000004743 -0.000001939 307.6690999999998 AuxInfo=1/0/N:17,18,13,15,14,16,7,9,8,10,19,20,21,22,12,23,5,6,11,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:38ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s5;s6;s2s4;s11;s7;s8;s9;s10;s13s15;s14s16;s12;s12;s19;s20;s1s21s22;s4;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000239059 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H15ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.6690999999998 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,7,9,8,10,19,20,21,22,12,23,5,6,11,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:38ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s5;s6;s2s4;s11;s7;s8;s9;s10;s13s15;s14s16;s12;s12;s19;s20;s1s21s22;s4;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20362.inp" -scrdir="/scratch/" chk=000239059-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 000239059 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000172 0.000036 0.098410 0.027966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.252097e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1827.0423069161 268 624 268 84 84 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 0 307.6690999999998 AuxInfo=1/0/N:17,18,13,15,14,16,7,9,8,10,19,20,21,22,12,23,5,6,11,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:38ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s5;s6;s2s4;s11;s7;s8;s9;s10;s13s15;s14s16;s12;s12;s19;s20;s1s21s22;s4;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.867006 0.000000 8.284206 2.821426 0.000000 6.889184 2.337186 1.401904 0.000000 9.087453 3.622101 1.431257 2.419365 0.000000 8.964127 3.269341 1.433803 2.422006 2.544417 0.000000 10.420771 4.918336 2.475629 3.675640 1.422788 3.060105 0.000000 8.630485 3.831500 2.471996 2.876766 3.770746 1.419296 4.268878 0.000000 8.734500 3.678240 2.473537 2.848392 1.420328 3.767524 2.453247 4.944669 0.000000 10.184586 3.918953 2.478193 3.659795 3.046204 1.420107 3.151981 2.451072 4.255575 0.000000 6.136107 1.263269 2.452042 1.404272 3.389008 3.173262 4.746946 3.527887 3.472160 4.208549 0.000000 4.633053 2.434976 3.771845 2.450827 4.668509 4.487913 6.034941 4.517428 4.558870 5.630979 1.504834 0.000000 11.311278 5.948299 3.762126 4.823812 2.453005 4.449681 1.409420 5.678286 2.822705 4.385927 5.823311 7.054411 0.000000 9.587707 4.829066 3.762321 4.256415 4.960780 2.452325 5.241398 1.410563 6.198299 2.823768 4.733710 5.672810 6.624103 0.000000 9.787505 4.983262 3.762037 4.231151 2.452942 4.962451 2.823492 6.200607 1.410917 5.235758 4.849154 5.850072 2.438147 7.402080 0.000000 11.005430 4.904697 3.764368 4.817823 4.434331 2.450294 4.377537 2.820579 5.665015 1.409533 5.261916 6.593832 5.554976 2.438330 6.616328 0.000000 11.036522 5.989615 4.276476 5.060502 2.846028 5.250756 2.456057 6.520975 2.455626 5.301430 5.879583 6.989709 1.415242 7.597592 1.413787 6.581125 0.000000 10.746451 5.308153 4.277404 5.071337 5.239979 2.843623 5.295246 2.453898 6.512142 2.455784 5.494536 6.625461 6.580118 1.413858 7.591863 1.414931 7.633557 0.000000 4.100932 2.885858 4.920387 3.701815 5.673766 5.626369 7.085599 5.736092 5.319308 6.610840 2.496497 1.418927 7.999657 6.793536 6.498663 7.548998 7.759710 7.642802 0.000000 4.101990 3.697932 4.302060 2.925556 5.262983 4.963573 6.517488 4.687497 5.289760 6.274779 2.577858 1.420184 7.569456 5.828504 6.546803 7.163661 7.595035 6.986153 2.448405 0.000000 2.792477 4.283903 6.186928 4.881842 6.941822 6.892326 8.347209 6.848831 6.531830 7.945531 3.807581 2.459061 9.234722 7.867075 7.644277 8.839577 8.937872 8.817291 1.408756 2.833456 0.000000 2.789335 4.873241 5.706854 4.321465 6.611249 6.361267 7.870749 5.993431 6.511005 7.668488 3.863527 2.460579 8.865745 7.045807 7.689125 8.512411 8.798049 8.251977 2.831543 1.411983 2.464429 0.000000 1.820223 5.082886 6.491409 5.104668 7.320354 7.181769 8.667594 6.936549 7.026637 8.385033 4.316113 2.812831 9.598097 7.957672 8.154717 9.246032 9.383023 9.068119 2.424820 2.426856 1.410108 1.408512 0.000000 6.597047 3.244630 2.075177 1.024062 2.827405 3.125399 3.960071 3.367984 3.143320 4.440083 2.120523 2.617573 5.014201 4.767841 4.398812 5.571879 5.207021 5.719763 3.946659 2.629177 4.925551 3.944798 4.899036 0.000000 10.851718 5.321983 2.705799 4.011099 2.184669 2.789721 1.094221 3.833883 3.445880 2.746866 5.145546 6.447053 2.174996 4.607452 3.917525 3.746684 3.445647 4.578548 7.590870 6.823689 8.850564 8.200693 9.094613 4.300379 0.000000 7.784735 3.910112 2.697131 2.599956 4.050805 2.180662 4.709692 1.094812 5.077494 3.443487 3.284646 3.962539 6.092215 2.176698 6.378814 3.915370 6.822431 3.444652 5.271082 3.852486 6.245331 5.097848 6.151391 2.826008 4.391234 0.000000 7.793393 3.048261 2.702906 2.563928 2.181191 4.037266 3.445342 5.073880 1.093717 4.678642 2.807603 3.727180 3.916202 6.371350 2.175960 6.063374 3.444636 6.803958 4.332184 4.585967 5.522187 5.727930 6.100917 2.889827 4.351796 5.074442 0.000000 10.592060 4.040061 2.707430 3.974796 2.772453 2.181086 2.754779 3.442389 3.813541 1.093893 4.472654 5.965571 3.767180 3.917029 4.600380 2.175953 4.592160 3.445579 6.834087 6.751924 8.216464 8.150286 8.773532 4.778125 2.594016 4.347679 4.343429 0.000000 12.336382 6.938358 4.639004 5.778343 3.441139 5.119692 2.166229 6.282540 3.918551 4.891926 6.829776 8.077727 1.095903 7.084397 3.434562 5.884192 2.180935 6.917745 9.061327 8.536786 10.298763 9.840913 10.626666 5.940309 2.492143 6.760205 5.012078 4.282390 0.000000 9.561714 5.533136 4.638800 4.916774 5.900607 3.440904 6.210196 2.169124 7.108730 3.919626 5.332229 6.044646 7.598358 1.095902 8.345901 3.434806 8.572393 2.179615 7.158833 6.003970 8.094933 7.087476 8.045632 5.303135 5.553967 2.496718 7.215508 5.012766 8.043320 0.000000 9.746169 5.411541 4.638830 4.883175 3.440845 5.898379 3.919300 7.108221 2.168111 6.199980 5.301717 6.129548 3.434665 8.343475 1.095840 7.586948 2.179425 8.564178 6.581777 6.871392 7.631591 7.887966 8.205269 5.002114 5.013342 7.218105 2.494352 5.539241 4.345812 9.269878 0.000000 11.971145 5.642496 4.641991 5.764854 5.101409 3.438451 4.880371 3.916264 6.266087 2.166514 6.146216 7.522481 5.883018 3.434356 7.074532 1.095826 6.918405 2.180362 8.392373 8.179227 9.712686 9.529717 10.203397 6.552713 4.255030 5.011013 6.724097 2.494238 6.088154 4.345393 8.028950 0.000000 11.883824 6.995843 5.371344 6.125949 3.940959 6.324490 3.447962 7.597823 3.448159 6.297271 6.911344 7.974139 2.184671 8.647239 2.183765 7.530878 1.094932 8.627450 8.678255 8.575846 9.818438 9.731258 10.277279 6.228202 4.349444 7.903023 4.349313 5.527201 2.518811 9.626826 2.517717 7.782547 0.000000 11.546877 6.262577 5.372413 6.138137 6.312648 3.938634 6.288365 3.446672 7.588357 3.447819 6.499962 7.573460 7.527170 2.183526 8.640480 2.184453 8.625761 1.095012 8.545563 7.901220 9.679950 9.113258 9.917128 6.772570 5.509274 4.349718 7.883796 4.349827 7.778294 2.517393 9.617717 2.518163 9.591785 0.000000 4.973818 2.554621 5.006590 3.991064 5.644391 5.678778 7.052094 5.974783 5.201242 6.466144 2.655290 2.165594 7.902379 6.976942 6.320168 7.407064 7.599634 7.648011 1.094596 3.432006 2.181597 3.925787 3.426239 4.444693 7.609002 5.699210 4.193948 6.561621 8.970430 7.449177 6.350009 8.146895 8.487159 8.538532 0.000000 4.948721 4.036302 3.923748 2.670663 4.946716 4.496279 6.059728 4.075372 5.205236 5.885513 2.834194 2.195434 7.169020 5.229066 6.464375 6.729819 7.356301 6.466544 3.449846 1.095980 3.928374 2.159645 3.412422 2.168294 6.242150 3.122497 4.702440 6.455537 8.062959 5.357687 6.926441 7.788423 8.357380 7.379106 4.346160 0.000000 2.921527 4.953758 7.092599 5.839006 7.779960 7.792357 9.199254 7.802766 7.264538 8.759238 4.678566 3.453741 10.028282 8.775786 8.301834 9.638816 9.641117 9.658847 2.182367 3.926899 1.093512 3.451037 2.178413 5.942130 9.748777 7.256600 6.210631 8.967890 11.107495 9.012473 8.184074 10.457906 10.475966 10.495077 2.530001 5.021597 0.000000 2.916692 5.835013 6.343490 5.000505 7.256739 6.948516 8.428310 6.438883 7.235617 8.310396 4.758563 3.455525 9.426286 7.438686 8.379852 9.101198 9.416485 8.728583 3.924947 2.184921 3.451176 1.093587 2.176883 4.470283 8.689900 5.445878 6.535346 8.859938 10.352968 7.358668 8.608391 10.153355 10.337080 9.552666 5.019125 2.493599 4.347589 0.000000 C19H15ClN2O 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 0 307.6690999999998 AuxInfo=1/0/N:17,18,13,15,14,16,7,9,8,10,19,20,21,22,12,23,5,6,11,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:38ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s5;s6;s2s4;s11;s7;s8;s9;s10;s13s15;s14s16;s12;s12;s19;s20;s1s21s22;s4;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3610903 0.1187328 0.0965172 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= 14878 NPrTT= 75993 LenC2= 12512 LenP2D= 39478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.81D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 252 252 252 252 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1376.07131010526 -1375.82784423814 0.243465867120 -1376.30912603400 -0.481281795862 -1376.35371925089 -0.044593216892 -1376.47444438821 -0.120725137311 -1376.48691413258 -0.012469744372 -1376.48900747709 -0.002093344512 -1376.48924542976 -0.000237952667 -1376.48926778350 -0.000022353740 -1376.48933470798 -0.000066924480 -1376.48933377429 0.000000933690 -1376.48933524348 -0.000001469191 -1376.48933537268 -0.000000129201 -1376.48933540594 -0.000000033257 -1376.48933540971 -0.000000003775 -1376.48933540994 -0.000000000224 -1376.48933540994 -0.000000000002 -1376.48933540997 -0.000000000029 -1376.48933541 18 1.370531868161e+03 -6.878470495634e+03 2.304406985146e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418922. 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= 36046 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= 1.55D-14 1.00D-09 XBig12= 6.76D+02 1.47D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.48D+02 3.92D+00. 114 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 7.95D-01 1.75D-01. 114 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 7.64D-04 3.63D-03. 97 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.97D-07 2.88D-05. 17 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.97D-11 3.22D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 4.48D-15 7.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 573 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.087 1.058 251.643 8.947 -14.536 157.812 563.924 7.586 451.887 30.397 -44.373 345.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3990S 2018-01-10T21:36:38.000+01:00 -100.71652 -18.74836 -14.07169 -14.06838 -10.01813 -9.98675 -9.95547 -9.95300 -9.94421 -9.94325 -9.94036 -9.93748 -9.93403 -9.91020 -9.91000 -9.90821 -9.90787 -9.90771 -9.90703 -9.90693 -9.90449 -9.90422 -9.90230 -9.19553 -7.02130 -7.00764 -7.00712 -0.97724 -0.92952 -0.82825 -0.80948 -0.78095 -0.77970 -0.75551 -0.70932 -0.69909 -0.69233 -0.67935 -0.67531 -0.65276 -0.59824 -0.58328 -0.57277 -0.55990 -0.55263 -0.54244 -0.53452 -0.51109 -0.49137 -0.48838 -0.44906 -0.44763 -0.43805 -0.43366 -0.41788 -0.40806 -0.40652 -0.40211 -0.39620 -0.39092 -0.38168 -0.37716 -0.37479 -0.37116 -0.35680 -0.34803 -0.34286 -0.33428 -0.32930 -0.32513 -0.31698 -0.30710 -0.30483 -0.30198 -0.28147 -0.27952 -0.25839 -0.24967 -0.24029 -0.23342 -0.23012 -0.22538 -0.21862 -0.17304 -0.09110 -0.06864 -0.04959 -0.04350 -0.03429 -0.02711 -0.01986 -0.00656 0.03945 0.07208 0.07941 0.08740 0.09153 0.09605 0.10329 0.11112 0.12712 0.12865 0.13088 0.13331 0.13667 0.13837 0.13979 0.14565 0.15043 0.15622 0.15893 0.16810 0.17340 0.18834 0.19450 0.20995 0.21773 0.22130 0.22551 0.22904 0.24361 0.25069 0.25369 0.26007 0.26674 0.26885 0.27628 0.28526 0.28606 0.28972 0.29259 0.30057 0.30799 0.31234 0.31625 0.32658 0.33257 0.33924 0.34040 0.34352 0.34965 0.35179 0.35401 0.36212 0.36335 0.36507 0.37233 0.37602 0.37831 0.38420 0.38533 0.38854 0.39496 0.39721 0.39855 0.40068 0.40713 0.41049 0.41659 0.41938 0.42471 0.43222 0.44011 0.44284 0.45169 0.46177 0.47530 0.47640 0.48283 0.49045 0.49865 0.51165 0.52053 0.52646 0.54331 0.56300 0.57766 0.59246 0.59510 0.59787 0.60604 0.61119 0.61726 0.62454 0.62681 0.63921 0.64043 0.64171 0.65080 0.67432 0.67809 0.68053 0.70278 0.70981 0.72507 0.72832 0.75902 0.76832 0.81483 0.82119 0.83166 0.85611 0.87131 0.89473 0.90081 0.90796 0.91212 0.91846 0.92286 0.94159 0.94655 0.95777 0.96187 0.98348 0.99065 1.00297 1.01100 1.02432 1.04693 1.06065 1.06429 1.08889 1.09786 1.12814 1.13377 1.16018 1.17929 1.19145 1.19597 1.21479 1.26471 1.28019 1.31479 1.32319 1.36961 1.40266 1.43984 1.48639 1.48950 1.55265 1.75026 5.86172 5.89329 5.89631 8.79382 22.24413 22.29531 22.33591 22.46467 22.53756 22.54365 22.54949 22.55577 22.56180 22.56332 22.62874 22.63348 22.63977 22.66876 22.67486 22.68984 22.74954 22.76998 22.77398 31.46289 31.55549 41.56444 217.69543 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 Cl O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.041946 -0.219210 -0.242668 -0.428054 0.390879 0.448307 -0.387655 -0.378968 -0.364204 -0.378517 0.160914 0.311636 -0.212122 -0.205680 -0.219052 -0.211961 -0.258560 -0.260069 -0.348084 -0.358173 -0.208547 -0.217037 -0.098621 0.314176 0.266325 0.229979 0.252770 0.267624 0.226469 0.223836 0.226000 0.226064 0.229799 0.228868 0.280915 0.232503 0.262313 0.259749 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 22 23 Cl O N N C C C C C C C C C C C C C C C C C C C -0.041946 -0.219210 -0.242668 -0.113877 0.390879 0.448307 -0.121330 -0.148989 -0.111433 -0.110893 0.160914 0.311636 0.014347 0.018156 0.006949 0.014102 -0.028761 -0.031200 -0.067169 -0.125670 0.053766 0.042712 -0.098621 0.00000 1.20452296e-01 -2.64541784e-01 -1.09929753e+00 3.31086913e+02 1.05801672e+00 2.51642504e+02 8.94722648e+00 -1.45359576e+01 1.57811992e+02 -9.1135 -6.4856 -4.5431 -0.0025 -0.0019 -0.0008 11.2899 18.7432 27.1583 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 11.1476 18.6583 27.1150 36.0107 57.0619 60.4496 81.7692 90.0331 121.5098 180.1108 208.3475 229.8124 248.9307 255.8154 295.1535 310.8896 366.6449 386.4767 402.9274 407.8594 408.5930 410.7766 461.1510 487.5074 503.4336 506.0061 516.1179 595.8643 612.4522 614.5455 618.5925 622.5903 678.7151 690.3181 693.9443 699.9374 735.0365 743.3623 754.6429 767.4666 825.8543 827.7422 837.6925 848.6737 860.9230 894.6413 907.2723 914.1485 953.9282 964.9313 970.5336 982.9453 983.3054 984.4538 985.6529 988.9726 998.0136 1021.4203 1026.5471 1037.6723 1073.4372 1085.5443 1091.6430 1111.1729 1142.5952 1171.0664 1171.8533 1184.6788 1185.3377 1188.8587 1237.3464 1278.0887 1294.9626 1297.9764 1324.5184 1330.7675 1368.5591 1377.3061 1388.3143 1393.1607 1439.1900 1450.8511 1456.1632 1476.9014 1482.7230 1484.3231 1572.1216 1584.7537 1593.7307 1596.0945 1605.8727 1608.4315 1619.9918 3127.2440 3128.2881 3134.7015 3135.8069 3136.3797 3150.6208 3155.0687 3157.0312 3160.5736 3163.3593 3171.3934 3171.7122 3172.9226 3177.2264 3487.4780 4.2028 7.3545 4.0885 6.1699 4.9470 5.4383 5.8026 7.0520 6.9911 5.4794 6.4305 4.9881 6.3942 6.8845 7.0228 5.4622 5.2803 6.3274 2.9981 3.1241 2.9417 5.0748 4.0407 3.5112 3.0642 2.3548 1.8267 5.2316 6.2486 6.4587 6.5739 6.9095 4.6473 2.1145 2.2075 5.8129 3.4638 3.4864 1.6725 2.0293 1.3767 1.2897 1.2837 1.5864 4.8949 1.5207 1.4456 4.5743 1.3716 1.3794 1.3650 1.3936 2.4737 2.4116 2.9975 1.3533 4.3990 2.7931 2.0229 3.4142 2.6782 1.5504 1.5794 1.3717 3.1572 1.0499 1.0477 1.1264 1.1225 1.1325 3.5177 2.9292 1.3811 2.0080 1.7998 1.5356 5.1829 6.4353 8.8445 4.0114 2.3397 2.4331 1.6773 2.2898 2.2374 2.4261 7.7559 6.1871 6.6957 6.2296 6.1246 7.2780 6.8513 1.0846 1.0848 1.0884 1.0891 1.0890 1.0929 1.0930 1.0890 1.0954 1.0954 1.1005 1.0956 1.1001 1.0975 1.0782 0.0003 0.0015 0.0018 0.0047 0.0095 0.0117 0.0229 0.0337 0.0608 0.1047 0.1645 0.1552 0.2335 0.2654 0.3605 0.3111 0.4182 0.5568 0.2868 0.3062 0.2894 0.5045 0.5063 0.4917 0.4576 0.3552 0.2867 1.0944 1.3810 1.4372 1.4821 1.5780 1.2613 0.5937 0.6263 1.6779 1.1026 1.1351 0.5612 0.7042 0.5532 0.5206 0.5307 0.6732 2.1376 0.7171 0.7011 2.2522 0.7354 0.7567 0.7575 0.7933 1.4092 1.3770 1.7157 0.7798 2.5815 1.7169 1.2560 2.1660 1.8182 1.0765 1.1089 0.9978 2.4285 0.8483 0.8477 0.9314 0.9293 0.9430 3.1731 2.8192 1.3645 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