Gaussian 09 GINC-KIMIK2020 CBGUSER 000149492 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 381.7508999999997 0 1 AuxInfo=1/0/N:27,22,24,23,15,21,17,16,18,19,25,26,13,20,10,14,12,11,9,8,1,5,6,7,3,4,2/E:(9,10)(11,12)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s1s9;s10;s11;s12;s13;s13;s7;s14;s15;s16s21;s17s22;s18s20;s19s20;s2;s5;s15;s16;s17;s18;s19;s21;s22;s25;s26;s23;s24;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15807.inp" -scrdir="/scratch/" chk=000149492.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149492 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 35 32 16 16 14 14 14 12 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 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 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 3 0 0 0 2 2 2 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R41 R42 R43 R44 R45 R46 1 2 2 2 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 27 27 14 3 4 7 27 8 13 28 11 12 20 40 9 10 11 14 12 15 16 17 18 19 21 22 29 23 30 24 31 25 32 26 33 25 26 23 34 24 35 38 39 36 37 41 42 43 1.7398 1.4511 1.4495 1.7222 1.7788 1.4192 1.4024 1.0159 1.347 1.347 1.4277 1.029 1.3986 1.3986 1.4051 1.4057 1.4051 1.4058 1.3924 1.3925 1.3987 1.399 1.3917 1.3917 1.0866 1.397 1.0886 1.3969 1.0885 1.3949 1.0873 1.3949 1.087 1.3948 1.395 1.389 1.0871 1.389 1.0857 1.0861 1.086 1.0868 1.087 1.0915 1.0924 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 8 8 13 11 2 2 20 5 5 9 8 8 11 8 8 12 6 6 9 6 6 10 5 5 18 1 1 9 10 10 22 11 11 23 12 12 24 13 13 25 13 13 26 7 7 25 14 14 23 15 15 24 16 16 21 17 17 22 18 18 20 19 19 20 2 2 2 41 41 42 2 2 2 2 2 2 5 5 5 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 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 4 7 27 7 27 27 13 28 28 12 20 40 40 9 10 10 11 14 14 12 15 15 9 16 16 10 17 17 18 19 19 9 21 21 22 29 29 23 30 30 24 31 31 25 32 32 26 33 33 25 26 26 23 34 34 24 35 35 21 38 38 22 39 39 20 36 36 20 37 37 41 42 43 42 43 43 120.555 108.4232 106.8641 110.9422 107.8693 100.1739 132.3648 112.7233 114.8799 120.0913 118.1939 115.0946 113.9053 122.5691 116.8656 120.5653 117.7745 121.7761 120.4494 117.779 121.7752 120.4458 121.8965 120.0617 118.0418 121.8934 120.0639 118.0427 120.2998 120.2625 119.4376 127.0284 112.589 120.3826 120.3812 122.4941 117.1231 121.6581 119.7738 118.5681 121.6603 119.7675 118.5722 120.2808 120.5444 119.1745 120.2819 121.3158 118.4024 120.053 119.9544 119.9926 119.4998 121.806 118.6941 119.503 120.2547 120.2422 119.9682 119.9113 120.1206 119.967 119.9382 120.0948 120.0088 119.1133 120.8735 119.9983 119.3693 120.6323 109.0406 107.8652 109.3502 109.717 111.2018 109.5989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 27 27 3 3 3 4 4 4 7 7 7 13 13 28 28 8 8 28 28 12 12 11 11 2 2 40 40 5 5 10 10 5 5 9 9 8 8 14 14 8 8 11 11 8 8 15 15 8 8 12 12 6 6 9 9 6 6 10 10 5 5 19 19 5 5 18 18 1 1 9 9 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 13 13 33 33 7 7 26 26 7 7 25 25 14 14 34 34 15 15 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 7 7 7 27 27 27 27 27 27 27 27 27 8 8 8 8 13 13 13 13 11 11 12 12 20 20 20 20 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 20 40 20 40 20 40 41 42 43 41 42 43 41 42 43 9 10 9 10 18 19 18 19 9 16 10 17 25 26 25 26 11 14 11 14 12 15 12 15 6 16 6 16 1 21 1 21 6 17 6 17 22 29 22 29 23 30 23 30 24 31 24 31 25 32 25 32 26 33 26 33 23 34 23 34 24 35 24 35 21 38 21 38 22 39 22 39 20 36 20 36 20 37 20 37 18 36 18 36 19 37 19 37 16 38 16 38 17 39 17 39 -169.0248 51.6215 -34.5008 -173.8544 79.2325 -60.1211 -55.8293 63.2633 -177.6115 173.1853 -67.7221 51.4031 57.1197 176.2123 -64.6625 90.1134 -89.9471 -87.6769 92.2625 179.9468 0.0064 -2.2999 177.7597 0.0069 -179.9939 -0.0063 179.9888 70.644 -109.3373 -149.5407 30.4779 179.9418 -0.0669 0.0045 179.9958 -179.9446 0.0648 -0.0039 -179.9944 -0.006 179.9948 -179.9974 0.0034 -0.0101 -179.9961 179.981 -0.0051 0.0047 -179.9904 179.9954 0.0003 179.9907 -0.4821 0.0004 179.5275 179.9966 -0.0051 -0.0043 179.9941 -179.9984 0.0097 -0.0031 -179.9951 -179.9309 -0.1228 0.0099 179.8181 179.9356 -0.115 -0.0053 179.9441 -179.9805 -0.0032 0.0074 179.9847 0.0017 179.8899 -179.5502 0.338 0.0067 -179.9903 -179.9916 0.0113 0.0053 -179.9713 179.9973 0.0207 -0.018 179.2262 -179.8287 -0.5846 0.0086 179.906 -179.9422 -0.0447 -179.9601 0.8093 0.0212 -179.2094 179.9648 0.0686 -0.0165 -179.9127 -0.0082 179.9888 -179.9862 0.0108 -0.0045 179.9721 -179.8927 0.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 258 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 43 43 43 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= 20503 NPrTT= 103898 LenC2= 16599 LenP2D= 50699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.36D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00370 0.00495 0.01046 0.01192 0.01562 0.01720 0.01873 0.01912 0.02005 0.02034 0.02086 0.02090 0.02113 0.02114 0.02122 0.02129 0.02131 0.02145 0.02151 0.02153 0.02156 0.02156 0.02165 0.02181 0.02187 0.02188 0.02193 0.02198 0.02204 0.02215 0.02221 0.02243 0.02299 0.02452 0.04153 0.06371 0.06565 0.06712 0.08372 0.08699 0.11742 0.12939 0.14690 0.15596 0.15740 0.15902 0.15965 0.15992 0.15996 0.15999 0.16001 0.16003 0.16009 0.16009 0.16022 0.16092 0.16135 0.18412 0.19303 0.21888 0.22019 0.22047 0.22239 0.22608 0.22986 0.23290 0.23526 0.23912 0.24455 0.24510 0.24571 0.24890 0.24996 0.25045 0.25268 0.26510 0.30076 0.32045 0.34532 0.34630 0.34678 0.34981 0.34994 0.35103 0.35131 0.35172 0.35174 0.35198 0.35271 0.35283 0.35309 0.35352 0.35968 0.39230 0.40857 0.41169 0.41466 0.42116 0.42164 0.42490 0.42856 0.43992 0.44848 0.44906 0.45126 0.45414 0.45491 0.45697 0.45983 0.46272 0.46365 0.46570 0.46926 0.47026 0.47089 0.47962 0.50236 0.53949 0.54876 0.61931 0.83687 0.94003 RFO step: Lambda=-2.72207065D-08. 1 2 0.00102174 0.00000054 0.00000040 0.00000010 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 R41 R42 R43 R44 R45 R46 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 3.52302 3.07223 3.06705 3.79244 3.65387 2.65897 2.67760 1.93643 2.58373 2.58513 2.67597 1.96280 2.73180 2.71987 2.79088 2.72663 2.74796 2.71880 2.71897 2.71991 2.69567 2.69084 2.62660 2.63171 2.06459 2.62116 2.06575 2.62780 2.06742 2.64971 2.07172 2.65363 2.06588 2.69684 2.69661 2.70402 2.06585 2.71475 2.06957 2.06783 2.06991 2.06733 2.07442 2.07569 2.07653 2.07579 2.13146 1.84315 1.88890 1.85537 1.85178 1.88158 2.23617 2.01695 1.98877 2.06666 2.00692 1.78004 1.99421 2.11581 2.09220 2.07473 2.03833 2.24263 2.00184 2.07133 2.14840 2.06252 2.16044 2.01971 2.10288 2.14658 2.05222 2.08423 2.05662 2.14932 2.07626 2.14922 1.96978 2.16369 2.11022 2.08754 2.08520 2.11638 2.03024 2.13655 2.10620 2.04194 2.13483 2.11082 2.08412 2.08792 2.09507 2.09795 2.08984 2.06724 2.14532 2.07038 2.09214 2.09040 2.10062 2.10615 2.08965 2.08731 2.08934 2.11322 2.08061 2.09409 2.10032 2.08852 2.09900 2.11174 2.07234 2.11388 2.08188 2.08731 1.86122 1.82817 1.86198 1.96305 1.97655 1.96042 2.81636 0.64829 -1.17929 2.93583 0.80021 -1.36786 -0.79121 1.29311 -2.90843 -3.10667 -1.02235 1.05929 1.19463 -3.00425 -0.92260 2.31682 -0.85712 -0.49872 2.61052 2.95586 -0.23395 -0.50742 2.58595 -0.05882 3.10171 0.03954 -3.08304 1.23551 -1.93039 -2.99730 0.11999 -3.05809 0.05180 0.11554 -3.05776 3.03843 -0.15052 -0.13475 2.95948 -0.01925 3.10254 -3.13353 -0.01175 0.08076 -3.09703 -3.09198 0.01342 0.05766 -3.10328 -3.03893 0.08332 3.13042 -0.03457 -0.05831 3.05989 3.12539 -0.01867 0.00207 3.14119 3.07495 -0.04506 -0.04833 3.11484 3.11722 -0.05204 0.02177 3.13569 -3.08787 0.02613 0.00498 3.11898 3.10367 -0.03043 -0.00503 -3.13913 -0.00304 3.12543 -3.12127 0.00720 0.00710 -3.14137 -3.13186 0.00285 -0.01386 -3.13122 3.10498 -0.01239 -0.01430 3.11177 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0.00002 -0.00003 0.00003 0.00002 0.00024 0.00011 0.00047 -0.00011 0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00005 0.00006 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00005 -0.00001 -0.00005 0.00001 -0.00006 0.00007 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00001 -0.00008 0.00021 0.00009 -0.00022 -0.00005 0.00001 0.00005 0.00003 -0.00012 -0.00032 -0.00003 -0.00002 -0.00002 0.00004 0.00002 -0.00005 0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00009 -0.00011 0.00002 0.00006 -0.00003 -0.00004 0.00001 0.00006 -0.00007 -0.00001 0.00006 -0.00005 0.00001 0.00001 -0.00002 -0.00004 0.00005 -0.00001 0.00001 -0.00008 0.00006 -0.00007 0.00007 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00004 -0.00006 0.00002 -0.00002 0.00006 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-0.00014 -0.00009 3.52305 3.07246 3.06716 3.79290 3.65376 2.65901 2.67758 1.93642 2.58371 2.58514 2.67596 1.96282 2.73180 2.71986 2.79087 2.72663 2.74799 2.71878 2.71896 2.71989 2.69562 2.69090 2.62661 2.63173 2.06458 2.62117 2.06575 2.62782 2.06742 2.64976 2.07171 2.65358 2.06589 2.69679 2.69668 2.70401 2.06585 2.71473 2.06957 2.06783 2.06991 2.06734 2.07442 2.07569 2.07654 2.07578 2.13142 1.84317 1.88882 1.85558 1.85187 1.88136 2.23611 2.01696 1.98881 2.06669 2.00679 1.77972 1.99418 2.11579 2.09218 2.07477 2.03835 2.24258 2.00186 2.07131 2.14844 2.06250 2.16042 2.01973 2.10288 2.14659 2.05220 2.08424 2.05671 2.14921 2.07628 2.14928 1.96975 2.16365 2.11022 2.08760 2.08513 2.11637 2.03030 2.13651 2.10621 2.04195 2.13482 2.11077 2.08417 2.08791 2.09508 2.09787 2.08990 2.06717 2.14539 2.07038 2.09215 2.09040 2.10061 2.10616 2.08962 2.08733 2.08935 2.11319 2.08062 2.09407 2.10031 2.08855 2.09904 2.11169 2.07236 2.11386 2.08195 2.08727 1.86119 1.82819 1.86208 1.96300 1.97652 1.96041 2.81495 0.64722 -1.18061 2.93485 0.79898 -1.36874 -0.79158 1.29267 -2.90882 -3.10700 -1.02275 1.05895 1.19411 -3.00482 -0.92312 2.31666 -0.85740 -0.49890 2.61023 2.95552 -0.23435 -0.50775 2.58557 -0.05862 3.10198 0.03939 -3.08307 1.23596 -1.92978 -2.99740 0.12006 -3.05856 0.05134 0.11518 -3.05810 3.03894 -0.15003 -0.13436 2.95986 -0.01919 3.10253 -3.13348 -0.01176 0.08075 -3.09703 -3.09199 0.01342 0.05752 -3.10355 -3.03905 0.08307 3.13054 -0.03437 -0.05820 3.06006 3.12535 -0.01872 0.00209 3.14120 3.07505 -0.04506 -0.04812 3.11496 3.11715 -0.05211 0.02175 3.13568 -3.08786 0.02613 0.00494 3.11894 3.10368 -0.03040 -0.00503 -3.13911 -0.00296 3.12553 -3.12126 0.00723 0.00709 -3.14136 -3.13187 0.00287 -0.01389 -3.13130 3.10505 -0.01237 -0.01423 3.11174 -3.12810 -0.00214 -0.03930 3.11836 3.12976 0.00424 3.09906 -0.02726 -0.01945 3.13742 -3.07098 0.05448 0.04643 -3.11129 -0.00583 -3.14070 3.12821 -0.00667 0.04031 -3.12530 -3.08820 0.02938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000008 0.005723 0.001022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.678318e-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 R41 R42 R43 R44 R45 R46 1 2 2 2 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 27 27 14 3 4 7 27 8 13 28 11 12 20 40 9 10 11 14 12 15 16 17 18 19 21 22 29 23 30 24 31 25 32 26 33 25 26 23 34 24 35 38 39 36 37 41 42 43 1.8643 1.6258 1.623 2.0069 1.9335 1.4071 1.4169 1.0247 1.3672 1.368 1.4161 1.0387 1.4456 1.4393 1.4769 1.4429 1.4542 1.4387 1.4388 1.4393 1.4265 1.4239 1.3899 1.3926 1.0925 1.3871 1.0931 1.3906 1.094 1.4022 1.0963 1.4042 1.0932 1.4271 1.427 1.4309 1.0932 1.4366 1.0952 1.0942 1.0953 1.094 1.0977 1.0984 1.0989 1.0985 -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 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 3 3 3 4 4 7 8 8 13 11 2 2 20 5 5 9 8 8 11 8 8 12 6 6 9 6 6 10 5 5 18 1 1 9 10 10 22 11 11 23 12 12 24 13 13 25 13 13 26 7 7 25 14 14 23 15 15 24 16 16 21 17 17 22 18 18 20 19 19 20 2 2 2 41 41 42 2 2 2 2 2 2 5 5 5 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 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 4 7 27 7 27 27 13 28 28 12 20 40 40 9 10 10 11 14 14 12 15 15 9 16 16 10 17 17 18 19 19 9 21 21 22 29 29 23 30 30 24 31 31 25 32 32 26 33 33 25 26 26 23 34 34 24 35 35 21 38 38 22 39 39 20 36 36 20 37 37 41 42 43 42 43 43 122.1236 105.605 108.2258 106.3048 106.0995 107.8065 128.123 115.5626 113.9479 118.4106 114.988 101.989 114.26 121.227 119.8743 118.8733 116.7879 128.4932 114.6967 118.6787 123.0943 118.1735 123.784 115.7207 120.4864 122.9902 117.5837 119.4173 117.8354 123.1472 118.9609 123.1414 112.86 123.9703 120.9065 119.607 119.4731 121.2599 116.3244 122.4156 120.6763 116.9947 122.3169 120.9408 119.4113 119.629 120.0387 120.2036 119.7389 118.4441 122.9176 118.624 119.871 119.771 120.3566 120.6733 119.7283 119.5942 119.7105 121.0783 119.21 119.9823 120.3397 119.6635 120.2638 120.994 118.7363 121.1164 119.2832 119.594 106.6403 104.7466 106.6834 112.4747 113.2478 112.3237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3 3 4 4 27 27 3 3 3 4 4 4 7 7 7 13 13 28 28 8 8 28 28 12 12 11 11 2 2 40 40 5 5 10 10 5 5 9 9 8 8 14 14 8 8 11 11 8 8 15 15 8 8 12 12 6 6 9 9 6 6 10 10 5 5 19 19 5 5 18 18 1 1 9 9 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 13 13 33 33 7 7 26 26 7 7 25 25 14 14 34 34 15 15 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 7 7 7 7 7 7 27 27 27 27 27 27 27 27 27 8 8 8 8 13 13 13 13 11 11 12 12 20 20 20 20 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 20 40 20 40 20 40 41 42 43 41 42 43 41 42 43 9 10 9 10 18 19 18 19 9 16 10 17 25 26 25 26 11 14 11 14 12 15 12 15 6 16 6 16 1 21 1 21 6 17 6 17 22 29 22 29 23 30 23 30 24 31 24 31 25 32 25 32 26 33 26 33 23 34 23 34 24 35 24 35 21 38 21 38 22 39 22 39 20 36 20 36 20 37 20 37 18 36 18 36 19 37 19 37 16 38 16 38 17 39 17 161.3655 37.1446 -67.5683 168.2108 45.8484 -78.3725 -45.3328 74.0895 -166.6408 -177.9989 -58.5766 60.6931 68.4471 -172.1306 -52.8609 132.7442 -49.1096 -28.5745 149.5718 169.3584 -13.4046 -29.0729 148.1641 -3.3702 177.7151 2.2656 -176.645 70.7893 -110.6033 -171.7324 6.875 -175.2159 2.9679 6.6197 -175.1965 174.0894 -8.6241 -7.7208 169.5657 -1.1028 177.7626 -179.5383 -0.6729 4.6273 -177.4467 -177.1572 0.7688 3.3036 -177.8049 -174.1177 4.7738 179.3596 -1.9806 -3.341 175.3188 179.0719 -1.0698 0.1187 179.9769 176.1818 -2.5815 -2.7692 178.4674 178.6037 -2.9819 1.2476 179.662 -176.9219 1.4971 0.2856 178.7046 177.827 -1.7433 -0.2884 -179.8587 -0.1742 179.0742 -178.8357 0.4126 0.4069 -179.9872 -179.4426 0.1633 -0.7939 -179.4057 177.9022 -0.7097 -0.8192 178.2911 -179.2301 -0.1199 -2.2556 178.6679 179.318 0.2415 177.5562 -1.574 -1.1119 179.7579 -175.9436 3.13 2.6613 -178.2651 -0.3342 -179.9476 179.2336 -0.3798 2.3162 -179.0625 -176.9331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.7508999999997 AuxInfo=1/0/N:27,22,24,23,15,21,17,16,18,19,25,26,13,20,10,14,12,11,9,8,1,5,6,7,3,4,2/E:(9,10)(11,12)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s1s9;s10;s11;s12;s13;s13;s7;s14;s15;s16s21;s17s22;s18s20;s19s20;s2;s5;s15;s16;s17;s18;s19;s21;s22;s25;s26;s23;s24;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.504452 0.000000 7.953689 1.451074 0.000000 5.834715 1.449520 2.518982 0.000000 2.792521 6.618101 7.958164 6.275284 0.000000 5.224832 10.059522 11.385414 9.964645 4.188212 0.000000 6.198990 1.722203 2.578984 2.617561 5.627887 8.998113 0.000000 3.196234 7.693180 9.042302 7.453746 1.419211 2.770166 6.666806 0.000000 2.819360 8.186880 9.589082 7.888253 2.471271 2.406014 7.367072 1.398583 0.000000 4.593981 8.511398 9.777826 8.417554 2.400861 2.405929 7.278059 1.398584 2.429289 0.000000 4.096606 9.399050 10.779671 9.191309 3.726568 1.347012 8.525053 2.400385 1.405104 2.764835 0.000000 5.424289 9.672074 10.941379 9.631873 3.682107 1.346968 8.451287 2.400433 2.764928 1.405092 2.334127 0.000000 3.082258 5.262630 6.578716 5.034137 1.402415 5.236811 4.225472 2.581332 3.490573 3.406669 4.755287 4.696483 0.000000 1.739837 7.745954 9.187149 7.290281 2.902823 3.681410 7.210850 2.450045 1.405725 3.725493 2.439743 4.170075 3.654493 0.000000 5.437187 8.421946 9.579972 8.399757 2.781115 3.681394 7.026122 2.450116 3.725575 1.405819 4.170076 2.439769 3.491138 4.899956 0.000000 4.504147 10.096982 11.495845 9.845128 4.868604 2.373234 9.393723 3.665351 2.398452 4.157180 1.392387 3.607900 5.818963 2.772130 5.562459 0.000000 6.781705 10.608284 11.802346 10.667170 4.799338 2.373281 9.257138 3.665452 4.157340 2.398510 3.607990 1.392454 5.721013 5.562526 2.772138 4.746286 0.000000 3.612762 4.618802 5.875728 4.181523 2.429479 6.542866 3.722011 3.805422 4.697116 4.598931 6.026691 5.953505 1.398684 4.644504 4.441873 7.045232 6.917532 0.000000 3.682350 4.873829 6.144844 4.997962 2.429263 5.278998 3.721232 3.067930 3.782935 3.717917 4.855125 4.806653 1.398958 3.999196 3.874254 5.847673 5.765638 2.415935 0.000000 4.966029 2.706971 3.877219 3.017377 4.200177 7.673672 1.427710 5.261868 6.005117 5.916120 7.195228 7.124056 2.797763 5.911829 5.727947 8.116632 7.987906 2.416073 2.416064 0.000000 2.612297 8.605914 10.042437 8.129155 4.294272 4.168515 8.242015 3.716218 2.427324 4.856373 2.821713 4.996169 4.984358 1.391719 6.133808 2.412375 6.355113 5.931953 5.180623 7.027363 0.000000 6.801866 9.502927 10.573884 9.589387 4.172800 4.168435 8.001304 3.716241 4.856410 2.427360 4.996118 2.821677 4.807121 6.133759 1.391686 6.354984 2.412297 5.696589 5.037457 6.797190 7.283016 0.000000 3.931299 9.749901 11.169405 9.380796 5.106386 3.658975 9.277420 4.184992 2.786654 5.026746 2.435648 4.769670 5.924313 2.402054 6.408907 1.397046 6.012414 7.016340 5.994852 8.053595 1.388967 7.375837 0.000000 7.380675 10.541926 11.644604 10.658184 5.005818 3.658915 9.066650 4.185063 5.026834 2.786724 4.769659 2.435637 5.777671 6.408904 2.402095 6.012310 1.396937 6.820723 5.872999 7.855816 7.375881 1.389003 7.204984 0.000000 4.541231 3.345117 4.522412 3.066071 3.705146 7.648885 2.445091 4.997397 5.829124 5.729276 7.132309 7.054159 2.422728 5.687660 5.479170 8.100056 7.959650 1.394897 2.789632 1.394821 6.887319 6.631307 8.005003 7.788284 0.000000 4.596763 3.689300 4.866980 4.110402 3.705051 6.600333 2.444008 4.461528 5.121175 5.049542 6.174228 6.117299 2.422966 5.174113 5.030080 7.083124 6.981912 2.789785 1.394882 1.394973 6.251841 6.074544 7.126630 6.973392 2.415942 0.000000 6.313183 1.778848 2.601455 2.616831 6.816114 9.704693 2.685619 7.646750 7.888174 8.524511 8.969099 9.512092 5.545362 7.359932 8.673747 9.485460 10.506118 5.306924 4.840867 3.342895 8.008125 9.769296 9.058224 10.631415 4.291257 3.699388 0.000000 2.917773 7.022419 8.352478 6.502360 1.015902 4.675915 6.125421 2.039628 2.958795 2.915202 4.200011 4.170639 2.048812 3.240735 3.160069 5.287719 5.240264 2.551923 3.310643 4.718664 4.586867 4.502425 5.455873 5.385872 3.940988 4.469874 7.382958 0.000000 5.271922 7.696246 8.817417 7.633097 2.480631 4.589189 6.293181 2.739635 4.131468 2.190509 4.859614 3.438900 2.927000 5.092243 1.086613 6.233628 3.858047 3.624051 3.509172 5.012089 6.425260 2.120466 6.909307 3.368321 4.625667 4.536316 8.134636 2.746187 0.000000 5.590528 11.076932 12.458009 10.879321 5.834076 2.617051 10.335537 4.547805 3.391256 4.796949 2.151527 3.960881 6.800729 3.860476 6.174171 1.088572 4.865624 8.062123 6.758643 9.075795 3.388526 6.781605 2.142712 6.223318 9.111418 7.981173 10.404600 6.256892 6.956785 0.000000 7.544109 11.544071 12.740845 11.627185 5.776418 2.617006 10.211700 4.547802 4.797004 3.391213 3.960880 2.151476 6.717177 6.174140 3.860432 4.865542 1.088518 7.950888 6.687837 8.960984 6.781639 3.388444 6.223342 2.142615 8.986969 7.891568 11.341261 6.216832 4.946021 4.738224 0.000000 3.769382 5.334752 6.543791 4.673272 2.672927 6.850616 4.589392 4.086760 4.980381 4.878661 6.326499 6.249894 2.164307 4.888585 4.677102 7.339038 7.204335 1.087284 3.406788 3.395739 6.168698 5.919958 7.283241 7.076125 2.146292 3.876984 6.160790 2.356490 3.810025 8.364864 8.247064 0.000000 3.893845 5.716870 6.961785 5.928867 2.685594 4.510973 4.580065 2.780101 3.322044 3.287855 4.164659 4.138543 2.172380 3.741544 3.680137 5.135319 5.092169 3.411432 1.086955 3.390070 4.816759 4.745835 5.420317 5.358165 3.876284 2.137647 5.420756 3.686430 3.625394 5.963450 5.926319 4.321415 0.000000 2.720005 8.559338 9.985332 7.980992 4.967052 5.255114 8.413725 4.616013 3.424052 5.841179 3.908535 6.065876 5.498427 2.171083 7.062998 3.389436 7.432653 6.273612 5.709858 7.286882 1.087144 8.265780 2.135679 8.425164 7.125380 6.634358 7.902756 5.181422 7.253934 4.270384 7.868747 6.474551 5.468368 0.000000 7.550266 9.661529 10.632879 9.794242 4.811477 5.254131 8.090325 4.599788 5.828271 3.412647 6.059350 3.907404 5.270152 7.047214 2.153650 7.427181 3.398594 5.963552 5.524064 6.980361 8.252381 1.085729 8.416222 2.151103 6.783697 6.400866 10.081485 5.062796 2.434298 7.867176 4.284068 6.145139 5.372326 9.203929 0.000000 5.251400 3.262171 4.252882 2.767077 4.572534 8.633494 2.684716 5.929312 6.766498 6.656655 8.101573 8.013674 3.400816 6.550015 6.318878 9.055657 8.895171 2.145274 3.876334 2.163925 7.724240 7.432523 8.901419 8.652301 1.086848 3.406684 4.566345 4.627768 5.385281 10.085130 9.941453 2.453729 4.963051 7.879244 7.487431 0.000000 5.331717 3.859185 4.877383 4.577317 4.575094 6.922318 2.678740 5.112857 5.652463 5.595011 6.549231 6.501681 3.403010 5.736641 5.621869 7.377544 7.291459 3.876730 2.148134 2.161648 6.685361 6.538754 7.446826 7.317021 3.405243 1.086994 3.508835 5.420724 5.257045 8.198616 8.121302 4.963957 2.445022 7.065834 6.871361 4.312709 0.000000 4.760355 10.504583 11.912971 10.120295 6.171974 4.526790 10.138082 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0.52221 0.93834 0.76065 0.92873 0.11628 0.21376 0.08898 1.17435 0.81400 0.75114 0.53429 0.92527 0.77796 0.93402 0.06227 0.25836 0.16383 1.17411 0.81424 0.73009 0.76194 0.97261 0.92184 0.88775 0.21689 0.19386 0.13451 0.49808 0.20041 0.51634 0.21117 0.51497 0.21429 0.51547 0.21581 0.51897 0.24249 0.51855 0.23167 0.51513 0.22090 0.51969 0.23811 0.51416 0.22021 0.51974 0.25129 0.51847 0.23574 0.51932 0.23793 0.48579 0.19332 0.50496 0.24531 0.50399 0.20319 0.50298 0.21812 5.3933 -0.0510 2.3519 5.8841 -219.9588 -152.0369 -159.8698 6.2965 -17.4672 -5.5438 -42.6703 25.2516 17.4187 6.2965 -17.4672 -5.5438 579.0116 35.8653 1.2955 122.4940 -17.8147 93.5982 17.2582 28.9436 20.9242 19.1636 -17343.0515 -3270.7648 -928.4586 419.2116 -146.9052 -18.8000 -83.9886 16.0729 -52.6329 -2633.8819 -2353.3803 -825.0279 -128.8907 51.6143 -48.8324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.7508999999997 AuxInfo=1/0/N:27,22,24,23,15,21,17,16,18,19,25,26,13,20,10,14,12,11,9,8,1,5,6,7,3,4,2/E:(9,10)(11,12)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s1s9;s10;s11;s12;s13;s13;s7;s14;s15;s16s21;s17s22;s18s20;s19s20;s2;s5;s15;s16;s17;s18;s19;s21;s22;s25;s26;s23;s24;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.182656 0.000000 9.765335 1.625752 0.000000 7.838745 1.623013 2.843131 0.000000 3.017195 6.795982 8.257307 6.786599 0.000000 5.416653 10.304416 11.537039 10.696948 4.297699 0.000000 7.717623 2.006872 2.902748 2.913862 5.684277 9.007697 0.000000 3.390907 7.897274 9.282184 8.050718 1.407068 2.892869 6.689932 0.000000 2.915256 8.865679 10.286488 8.975804 2.485692 2.509219 7.857297 1.445608 0.000000 4.823187 8.337763 9.582707 8.663597 2.463510 2.480382 6.867026 1.439291 2.484094 0.000000 4.231117 10.016835 11.355742 10.266499 3.796951 1.367249 8.919030 2.489046 1.476871 2.810757 0.000000 5.641357 9.555561 10.733854 9.987868 3.777173 1.367994 8.088258 2.488965 2.840360 1.454160 2.349594 0.000000 3.980620 5.457971 6.880275 5.569146 1.416924 5.251814 4.269501 2.539518 3.718816 3.157700 4.928237 4.529939 0.000000 1.864303 9.067542 10.565143 9.006340 3.074628 3.748949 8.340286 2.601571 1.442868 3.864469 2.458391 4.269614 4.286495 0.000000 5.752203 7.926524 9.071274 8.282703 2.931437 3.755653 6.237857 2.530380 3.820983 1.438728 4.240303 2.481954 3.133129 5.111538 0.000000 4.665760 11.094957 12.449439 11.314413 5.009929 2.376354 10.142156 3.817132 2.531297 4.248614 1.438819 3.637039 6.172506 2.810621 5.674848 0.000000 7.057862 10.218214 11.258438 10.773871 4.958372 2.401348 8.594003 3.803039 4.279323 2.498444 3.653189 1.439315 5.497227 5.706179 2.842367 4.773817 0.000000 4.383777 4.742710 6.245595 4.521925 2.435179 6.597986 3.730468 3.778008 4.873388 4.442754 6.192908 5.864426 1.426488 5.185708 4.199509 7.381922 6.789649 0.000000 5.004148 5.112347 6.344176 5.637819 2.498334 5.251713 3.774730 3.077067 4.234283 3.274469 5.167883 4.443594 1.423932 4.993041 3.140994 6.428953 5.201814 2.455512 0.000000 6.397181 2.904089 4.142964 3.451965 4.270238 7.693684 1.416063 5.289397 6.456891 5.548788 7.550545 6.814176 2.854906 6.955931 5.032734 8.779812 7.437887 2.453506 2.465614 0.000000 2.724124 10.219648 11.704604 10.161103 4.461551 4.206187 9.604757 3.865847 2.500995 4.977225 2.842914 5.065600 5.644114 1.389935 6.316171 2.436959 6.450960 6.532253 6.257771 8.242330 0.000000 7.103850 8.730117 9.710609 9.223372 4.320955 4.207704 6.905479 3.795562 4.941658 2.463265 5.037367 2.842860 4.407175 6.314866 1.392642 6.417403 2.448280 5.409022 4.150287 5.866167 7.424423 0.000000 4.091672 11.190280 12.610986 11.274032 5.279674 3.662927 10.449098 4.349930 2.909159 5.134630 2.462796 4.808218 6.472693 2.441417 6.556894 1.387056 6.053514 7.531334 6.891905 9.084668 1.430906 7.469414 0.000000 7.680466 9.849160 10.792377 10.435253 5.174955 3.678998 8.072670 4.303014 5.133267 2.864492 4.805176 2.459181 5.450597 6.572436 2.458548 6.041278 1.390573 6.604872 5.082105 7.031398 7.488302 1.436585 7.257313 0.000000 5.619985 3.470712 4.922568 3.331162 3.730920 7.687558 2.442736 4.987234 6.121840 5.475052 7.380594 6.865861 2.461246 6.456527 5.024677 8.585292 7.644536 1.402168 2.837357 1.427107 7.775825 6.049895 8.761134 7.301141 0.000000 6.100356 3.938859 5.030022 4.716854 3.766278 6.569243 2.497547 4.476652 5.619201 4.583571 6.539830 5.705868 2.449768 6.290476 4.194167 7.774016 6.287707 2.817793 1.404243 1.426983 7.533122 4.975363 8.206868 5.975518 2.454401 0.000000 7.479638 1.933544 2.889287 2.848372 6.537702 9.706116 3.184242 7.495373 8.216365 8.092269 9.300136 9.173135 5.352688 8.272817 7.999392 10.210852 9.963468 4.969432 4.895041 3.458506 9.264629 8.902970 10.199774 9.841040 4.071029 3.946307 0.000000 2.215153 7.028663 8.569721 6.801879 1.024713 4.856946 6.131959 2.067409 2.669960 3.314632 4.116364 4.532706 2.058255 2.777474 3.847909 5.146273 5.790677 2.578363 3.318915 4.746031 4.135050 5.238201 5.163502 6.079217 3.956107 4.465361 6.735887 0.000000 5.582108 7.183392 8.367466 7.420155 2.620664 4.657306 5.486285 2.776436 4.196231 2.194700 4.917685 3.474936 2.538922 5.304450 1.092532 6.346497 3.934281 3.340343 2.791522 4.286618 6.614094 2.151810 7.066348 3.445743 4.123360 3.707290 7.435756 3.468114 0.000000 5.758714 11.949101 13.249301 12.251261 5.929564 2.529611 10.931081 4.647247 3.495393 4.809816 2.158736 3.895585 7.047658 3.902872 6.188495 1.093149 4.771045 8.312867 7.180293 9.591557 3.447338 6.731135 2.178187 6.126197 9.484935 8.504505 11.051935 6.150755 6.979364 0.000000 7.751135 11.170047 12.179219 11.773250 5.901996 2.580778 9.577564 4.653851 4.871214 3.470834 3.944818 2.167493 6.500061 6.237490 3.935741 4.802672 1.094031 7.824648 6.159866 8.438428 6.786164 3.457857 6.163763 2.181102 8.687030 7.233758 10.821619 6.689651 5.027589 4.549676 0.000000 4.061622 5.434940 6.976972 4.907309 2.643926 6.922213 4.605875 4.036035 4.996284 4.846993 6.393660 6.272445 2.184652 5.120993 4.680107 7.511539 7.271965 1.096305 3.448095 3.445315 6.438635 5.937140 7.538934 7.136800 2.165154 3.914088 5.707472 2.398465 3.796035 8.490178 8.301020 0.000000 5.179296 5.982042 7.114771 6.632369 2.759396 4.448732 4.658700 2.805897 3.837829 2.768088 4.510901 3.681719 2.188366 4.773842 2.883181 5.760892 4.398912 3.450868 1.093218 3.452005 5.937883 3.761685 6.367082 4.431169 3.930517 2.165650 5.567544 3.682253 2.935183 6.410600 5.279475 4.357828 0.000000 2.766300 10.501435 12.014991 10.327292 5.125071 5.299146 10.069034 4.751452 3.479258 5.960516 3.936070 6.139349 6.246407 2.153127 7.250357 3.427424 7.534803 6.968428 6.944270 8.740053 1.093202 8.414799 2.196289 8.545620 8.185044 8.148506 9.480449 4.625957 7.449782 4.358468 7.879107 6.774059 6.729403 0.000000 7.876461 8.678386 9.553225 9.179333 4.977484 5.300946 6.755703 4.683560 5.921563 3.453989 6.110190 3.937354 4.848087 7.250815 2.156731 7.499661 3.433644 5.638791 4.565397 5.871658 8.414941 1.095170 8.525601 2.194798 6.095181 5.141291 9.074535 5.871891 2.473275 7.821976 4.360776 6.174376 4.354496 9.376386 0.000000 6.216489 3.296945 4.717359 2.724270 4.611762 8.697139 2.643220 5.933126 7.033199 6.459883 8.344249 7.876209 3.457518 7.257113 5.953720 9.523477 8.649286 2.177771 3.931135 2.175925 8.558734 6.948668 9.623260 8.253162 1.093983 3.441549 4.247759 4.676466 4.981970 10.453317 9.706016 2.507553 5.024288 8.880089 6.899644 0.000000 6.958081 4.128725 4.921531 5.214999 4.656907 6.877594 2.749246 5.155217 6.234805 5.083132 6.981670 6.014633 3.440879 6.979413 4.685489 8.183174 6.430803 3.915398 2.164460 2.188262 8.148452 5.236623 8.698573 6.086283 3.450786 1.097736 4.025658 5.420713 4.374275 8.820560 7.296278 5.011694 2.483481 8.802229 5.366660 4.349493 0.000000 4.904131 12.120440 13.535461 12.193623 6.352487 4.540955 11.457576 5.444105 4.003124 6.198543 3.461008 5.771517 7.533681 3.424587 7.625420 2.165248 6.938859 8.565070 7.935386 10.107314 2.184743 8.493666 1.094250 8.196642 9.785256 9.227118 11.041772 6.186906 8.155747 2.537949 6.929194 8.545539 7.392444 2.517431 9.560064 10.630303 9.688615 0.000000 8.775208 10.558624 11.392889 11.216381 6.243744 4.560374 8.721733 5.398233 6.201610 3.959646 5.774152 3.455293 6.440029 7.642702 3.442651 6.931808 2.161539 7.545248 5.983073 7.788053 8.515019 2.195698 8.199723 1.095348 8.144542 6.741894 10.623313 7.154253 4.338415 6.897041 2.528843 8.100478 5.332935 9.583087 2.519689 9.070558 6.740583 9.095876 0.000000 8.365394 2.443841 2.832530 3.705486 6.214039 9.144995 1.038669 7.065928 8.233036 7.093862 9.171478 8.200724 4.806833 8.815320 6.435196 10.396991 8.579432 4.516813 4.025178 2.071888 10.050563 6.943254 10.791499 8.016291 3.344613 2.633395 3.403736 6.774308 5.804480 11.114945 9.512660 5.472641 4.731796 10.572460 6.760891 3.664723 2.450751 11.791988 8.578425 0.000000 8.014610 2.482228 2.967464 3.754914 6.888779 9.667124 3.386873 7.695391 8.418920 8.154633 9.371846 9.124260 5.690512 8.592601 8.053481 10.281331 9.811501 5.531020 4.967270 3.744787 9.554719 8.838038 10.367198 9.679750 4.653951 3.934500 1.098407 7.218372 7.595083 11.046271 10.614781 6.387492 5.478638 9.845905 9.008003 4.978519 3.712328 11.199920 10.397567 3.268082 0.000000 7.953553 2.455142 3.165735 2.987688 7.347710 10.585632 4.098111 8.343490 8.971369 9.038855 10.089877 10.122835 6.232802 8.883514 9.003166 10.920312 10.970291 5.746952 5.896875 4.444005 9.799948 9.951774 10.795194 10.891728 4.871669 5.015269 1.098853 7.432194 8.419042 11.787982 11.818710 6.358687 6.572255 9.905736 10.136095 4.880870 5.122389 11.583772 11.693791 4.361452 1.826685 0.000000 6.382493 2.482879 3.775778 3.035932 5.551799 8.796451 3.244203 6.522009 7.189444 7.222884 8.315764 8.320663 4.451141 7.194839 7.239985 9.208628 9.205542 4.129942 4.130876 3.051115 8.191799 8.243965 9.159358 9.170492 3.459760 3.423608 1.098460 5.700904 6.693519 10.082040 10.068684 4.843114 4.820029 8.403178 8.506281 3.789047 3.718665 10.008222 10.018663 3.635719 1.834554 1.825119 0.000000 0.2682356 0.0822470 0.0683181 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= 302 302 302 302 302 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 20503 NPrTT= 103898 LenC2= 16334 LenP2D= 49698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.52D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 298 298 298 298 298 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1941.97611756399 -1941.93276192194 0.043355642050 -1942.41939107899 -0.486629157050 -1942.49243120664 -0.073040127650 -1942.65745695311 -0.165025746474 -1942.70445819015 -0.047001237043 -1942.71171849891 -0.007260308753 -1942.71408015663 -0.002361657724 -1942.71420785427 -0.000127697639 -1942.71421602336 -0.000008169094 -1942.71410010188 0.000115921478 -1942.71410914272 -0.000009040830 -1942.71410261376 0.000006528958 -1942.71411183640 -0.000009222638 -1942.71411210373 -0.000000267335 -1942.71411210783 -0.000000004104 -1942.71411210818 -0.000000000341 -1942.71411210820 -0.000000000023 -1942.71411210830 -0.000000000102 -1942.71411211 19 1.938100483237e+03 -9.915226813716e+03 3.359225283279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 939524096 MDV= 939316355 LenX= 939316355 LenY= 939214790 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.12190604e+00 -2.00557115e-02 9.25308809e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 16 8 8 7 7 7 6 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 1 -0.035314001 -0.003389847 -0.020437113 0.077942282 0.007837248 0.090550810 -0.159188262 0.069547941 0.035787350 0.034468914 -0.077851528 -0.155683938 -0.005161426 0.005365417 -0.022980421 0.026786996 -0.003986407 0.015291652 0.031425422 0.035571212 0.001285248 -0.022794661 0.013155602 0.003271758 -0.038487309 0.012479410 -0.020592221 -0.021347028 -0.001229905 -0.011323752 0.014740538 0.006864417 0.006413642 0.010016198 -0.012014225 0.005322332 0.028497396 -0.002083447 0.005368681 0.016093578 -0.038403873 0.010835246 -0.005967351 0.029388045 -0.005732434 0.019022035 -0.037838911 0.012734952 0.026491091 0.033696610 0.012085559 -0.006254486 0.000561003 -0.010856106 0.001228072 0.001611834 0.017165968 -0.016592704 0.005867488 0.004318892 -0.015163925 -0.000720587 -0.007788618 -0.026082456 0.000469560 -0.014246200 0.027800147 0.007787626 0.014516728 0.027948030 -0.010434160 0.015957957 0.000615721 0.000929973 -0.014559158 0.008572827 -0.003017407 0.005572265 0.008427964 -0.032331875 0.030463051 -0.002711308 -0.000462040 -0.006706804 -0.005282579 -0.006213690 -0.001505653 0.003683929 0.004120313 0.001670734 0.002992104 -0.004700784 0.001824375 0.001860085 -0.000458205 -0.005946849 0.006111926 -0.000712549 0.001446869 -0.005619797 -0.001043681 -0.003015008 -0.002810990 0.005464394 -0.001846934 -0.004764342 0.000689752 -0.000703333 -0.001926730 0.000039227 0.006812228 0.002277714 -0.004858875 0.001498220 0.004404037 0.004146085 0.002083962 -0.007953008 -0.000282164 -0.003462478 -0.000347111 0.002226725 0.004559875 -0.003219996 -0.004907893 0.000820197 0.005582462 -0.000877825 -0.000271534 0.159188262 0.028042436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1942.82141360781 -1942.82143273480 -0.000019126989 -1942.82143209241 0.000000642390 -1942.82143287719 -0.000000784778 -1942.82143295214 -0.000000074944 -1942.82143298213 -0.000000029995 -1942.82143298512 -0.000000002989 -1942.82143298579 -0.000000000674 -1942.82143298585 -0.000000000056 -1942.82143298585 -0.000000000003 -1942.82143299 10 1.935149973664e+03 -9.700527906274e+03 3.253669910732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 939524096 MDV= 939316355 LenX= 939316355 LenY= 939214790 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. Fock matrices will be formed incrementally for 20 cycles. (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 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-0.005615 0.020144 0.050954 0.065688 0.071455 0.077938 0.082371 0.089781 0.094537 0.102545 0.105713 0.121250 0.124029 0.126544 0.128022 0.132308 0.137442 0.140335 0.141715 0.144306 0.152121 0.154694 0.161054 0.166282 0.177661 0.187993 0.199363 0.202586 0.203670 0.204392 0.215363 0.219502 0.222800 0.226256 0.233224 0.234548 0.238826 0.246320 0.251099 0.256602 0.265975 0.271690 0.274562 0.290680 0.293612 0.298184 0.301335 0.308047 0.308815 0.316570 0.321532 0.327331 0.332148 0.337933 0.340394 0.345085 0.347767 0.351375 0.355265 0.359291 0.361633 0.363978 0.366346 0.373103 0.373716 0.382177 0.383408 0.388974 0.389756 0.392050 0.401597 0.403760 0.408114 0.416308 0.422224 0.424735 0.429991 0.441018 0.450827 0.454687 0.459425 0.467272 0.467930 0.485416 0.487738 0.506639 0.510161 0.515189 0.524537 0.528402 0.538192 0.543095 0.559381 0.569145 0.574628 0.589658 0.594227 0.596876 0.601028 0.610628 0.615624 0.621347 0.626424 0.632496 0.637698 0.642188 0.645983 0.657126 0.663807 0.669303 0.684250 0.696512 0.703552 0.711525 0.719687 0.731288 0.737619 0.749894 0.757265 0.761266 0.793393 0.803462 0.812707 0.826047 0.830683 0.849852 0.881380 0.890657 0.901413 0.906119 0.917381 0.923070 0.930929 0.939531 0.950493 0.952310 0.956831 0.970548 0.980448 0.998588 1.004964 1.013929 1.021866 1.030168 1.046101 1.062550 1.081078 1.084848 1.108045 1.120750 1.133487 1.140795 1.157430 1.171159 1.181478 1.199734 1.218206 1.231881 1.245186 1.265744 1.322209 1.352434 1.379723 1.432372 1.434754 1.466482 1.488441 1.500028 1.532729 1.560359 5.065379 5.073374 5.087497 5.859534 5.890873 5.943732 7.271411 8.838194 22.239421 22.308292 22.430282 22.497992 22.503218 22.526095 22.545307 22.554710 22.561719 22.587774 22.607052 22.616398 22.645289 22.671862 22.674088 22.700078 22.738845 22.750624 22.757172 22.769628 31.492518 31.540428 31.568975 41.402047 41.428824 191.490241 217.746334 137.016795 121.098095 29.119298 29.119126 22.044515 22.047095 22.044862 15.955857 15.955427 15.956847 15.953734 15.956217 15.953537 15.953185 15.954405 15.952632 15.954231 15.954732 15.955327 15.954225 15.954423 15.955592 15.954523 15.954795 15.954439 15.953675 15.953928 21.398068 18.405927 20.479925 20.495937 20.497758 17.467747 17.474641 17.476637 2.604000 1.809714 2.862377 1.835690 1.859697 2.054614 1.637000 1.803688 2.026640 1.673646 1.808042 1.619596 1.738911 1.724417 1.789741 1.834085 1.676403 1.645917 2.147959 1.590060 1.773418 1.629392 1.559384 1.555954 1.338774 1.316739 1.314255 1.559399 1.579758 1.490031 1.394662 1.465294 1.476315 1.511517 1.605609 1.381596 1.405016 1.653088 1.197033 1.277032 1.513579 1.353503 1.190705 2.239581 1.584715 1.306876 1.332678 1.185256 1.567036 1.334671 1.475091 1.446529 1.443910 1.485612 2.035660 1.551735 1.578368 2.064706 1.263020 1.687414 1.461461 1.770522 1.570505 2.213379 2.227389 1.930522 1.523529 1.732415 2.153476 2.167273 1.485835 1.407706 2.228972 2.579032 2.258998 1.837571 2.643051 1.799136 1.652122 2.788260 1.278316 1.646333 1.626446 1.488597 1.410451 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74384 1.22401 0.97493 1.00973 1.08700 0.94197 1.79014 1.80109 1.79615 0.22850 0.22742 0.22821 0.76015 0.90134 0.83494 0.73877 0.93684 0.86079 0.74110 1.22728 0.97855 1.00515 1.16108 0.56732 1.79721 1.79644 1.79604 0.20979 0.20978 0.20872 0.69279 0.68696 0.69289 0.46442 0.45822 0.31713 1.13289 0.85890 0.98076 1.01965 1.01692 1.13176 1.10513 0.38795 0.45869 0.45007 1.13287 0.85891 0.97987 1.02085 1.19354 1.17299 0.89148 0.48528 0.47753 0.31742 1.15906 0.83114 0.81115 0.77896 0.95376 1.10700 1.07095 0.11687 0.33889 0.30607 1.15976 0.83022 0.88524 0.78282 1.06487 0.92070 0.93758 0.27792 -0.09915 0.27818 1.15982 0.83033 0.86627 0.91472 0.92170 0.91399 1.06707 0.20025 0.32563 0.31754 1.17436 0.81384 0.75724 0.35481 0.82793 0.93818 0.80044 0.03439 -0.11681 0.16088 1.17429 0.81379 0.74442 0.48018 0.89263 0.88911 0.83717 -0.08416 -0.23886 0.11585 1.17429 0.81379 0.74849 0.44519 0.87976 0.90898 0.83547 -0.01623 -0.11440 0.10762 1.17440 0.81377 0.76599 0.41908 0.86592 0.90054 0.80524 0.11183 0.04569 0.19966 1.17438 0.81377 0.76626 0.40685 0.86713 0.90295 0.81092 0.16106 0.02709 0.17907 1.17440 0.81406 0.76387 0.34570 0.83270 0.81290 0.91889 -0.04696 0.15510 -0.17849 1.17452 0.81376 0.73948 0.77025 0.76748 0.93916 0.80831 0.07407 0.03639 0.16868 1.17436 0.81395 0.75306 0.54499 0.89305 0.90709 0.81770 0.19070 0.00572 0.22738 1.17440 0.81398 0.75695 0.54649 0.89916 0.90846 0.80260 0.19195 0.02636 0.20265 1.17440 0.81399 0.75579 0.55027 0.89290 0.91020 0.80615 0.18228 0.01038 0.21332 1.17434 0.81407 0.74691 0.56560 0.90118 0.81322 0.91317 0.09328 0.24471 0.17248 1.17433 0.81405 0.75146 0.51457 0.92790 0.80945 0.89207 0.10197 0.21305 0.08737 1.17436 0.81410 0.75922 0.36651 0.83290 0.83247 0.91503 -0.04756 0.15613 -0.10770 1.17437 0.81405 0.75315 0.53621 0.87279 0.92951 0.81603 0.05803 0.11826 0.18616 1.17441 0.81410 0.75391 0.54983 0.86176 0.94217 0.80065 0.07631 0.12785 0.16096 1.17440 0.81413 0.75516 0.55064 0.87269 0.94234 0.79445 0.07340 0.08569 0.16698 1.17442 0.81412 0.75612 0.55458 0.86166 0.94272 0.79679 0.06668 0.09784 0.16926 1.17441 0.81402 0.75675 0.55170 0.92662 0.78032 0.89890 0.13362 0.18952 0.08217 1.17439 0.81404 0.75066 0.55315 0.90533 0.79217 0.91310 0.06902 0.24945 0.15887 1.17432 0.81426 0.73520 0.79783 0.95345 0.82784 0.89723 0.21215 0.16831 0.17734 0.48575 0.21078 0.51572 0.20694 0.51119 0.21286 0.51184 0.22014 0.51352 0.24187 0.51386 0.21563 0.51083 0.22864 0.51519 0.24871 0.50757 0.20030 0.51375 0.25600 0.51386 0.24284 0.51490 0.24814 0.49442 0.22579 0.50229 0.23422 0.50044 0.20311 0.50082 0.21811 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl S O O N N N C 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 H -0.085815 0.989147 -0.542703 -0.530744 -0.473853 -0.038150 -0.517324 0.254730 0.375581 0.217036 -0.102111 -0.109494 0.407825 -0.292106 -0.328002 -0.323019 -0.309678 -0.438962 -0.286223 0.304528 -0.258553 -0.261942 -0.229878 -0.234173 -0.308030 -0.380170 -0.757926 0.303475 0.277342 0.275955 0.268020 0.244615 0.270513 0.260534 0.236097 0.292127 0.230257 0.243310 0.236960 0.279794 0.263490 0.296450 0.281070 0.00000 2.29946153e+00 -8.85903126e-01 8.50698110e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8446 -2.2517 2.1623 6.6261 -229.7334 -155.4244 -166.8022 13.2165 -10.1673 1.3750 -45.7467 28.5623 17.1844 13.2165 -10.1673 1.3750 674.0138 29.3163 9.4061 145.4624 -147.8651 64.7977 32.8601 22.4981 19.2787 23.6688 -18590.6121 -3945.9270 -1192.1845 1904.1655 234.6560 907.8759 -370.0155 215.4459 -422.0133 -2962.7152 -2692.2670 -968.2942 -294.8290 112.8460 379.1864 0 -1942.821433 6.523E-9 1.588E-5 -34.0115532,21.2353695,12.7761838,9.8261673,-7.559149,1.022315 C01 [X(C20H16Cl1N3O2S1)] 2.2994615 -0.8859031 0.8506981 @ 0.000008005 0.000000700 0.000001722 0.000073145 -0.000068076 -0.000001723 -0.000059956 0.000040262 0.000056406 -0.000015420 -0.000007767 -0.000021483 0.000001011 -0.000003107 0.000004181 -0.000001326 -0.000003956 -0.000010494 -0.000004097 0.000015870 -0.000001766 -0.000005697 -0.000001684 -0.000001309 0.000016133 -0.000006283 0.000003385 -0.000011659 0.000012594 -0.000010318 0.000007419 0.000002474 -0.000007213 0.000005375 0.000006273 0.000010178 -0.000011815 -0.000001336 -0.000021215 -0.000030494 0.000000094 -0.000011080 0.000000806 -0.000023992 -0.000002194 -0.000004018 0.000012021 0.000002454 0.000005660 -0.000016638 -0.000013024 0.000021813 -0.000007898 -0.000003522 -0.000010636 0.000005684 0.000015890 0.000025098 -0.000011281 -0.000016301 0.000011003 -0.000002301 0.000009296 0.000015551 0.000008710 0.000005972 -0.000011172 -0.000006960 -0.000014332 -0.000012255 0.000008363 -0.000013279 -0.000025261 0.000014965 0.000037701 0.000015653 -0.000005685 0.000009224 -0.000000910 0.000041568 -0.000020437 -0.000002866 0.000001046 -0.000001257 -0.000002119 0.000005861 0.000001092 0.000002110 -0.000006708 -0.000007339 0.000001993 0.000002363 -0.000006341 -0.000006262 0.000001998 0.000002618 0.000005124 -0.000001698 -0.000002267 -0.000002130 -0.000000929 -0.000003821 -0.000003197 -0.000002301 -0.000003903 0.000001032 0.000000118 -0.000000308 0.000001251 0.000002938 0.000000603 0.000000798 0.000000053 -0.000001088 0.000004434 -0.000002178 -0.000004147 -0.000003465 0.000002884 0.000008262 0.000004309 0.000000124 0.000007655 -0.000001063 0.000000114 0.000014916 -0.000001902 -0.000006300 0.000008603 381.7508999999997 AuxInfo=1/0/N:27,22,24,23,15,21,17,16,18,19,25,26,13,20,10,14,12,11,9,8,1,5,6,7,3,4,2/E:(9,10)(11,12)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s1s9;s10;s11;s12;s13;s13;s7;s14;s15;s16s21;s17s22;s18s20;s19s20;s2;s5;s15;s16;s17;s18;s19;s21;s22;s25;s26;s23;s24;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000149492 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H16ClN3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 381.7508999999997 0 1 AuxInfo=1/0/N:27,22,24,23,15,21,17,16,18,19,25,26,13,20,10,14,12,11,9,8,1,5,6,7,3,4,2/E:(9,10)(11,12)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s1s9;s10;s11;s12;s13;s13;s7;s14;s15;s16s21;s17s22;s18s20;s19s20;s2;s5;s15;s16;s17;s18;s19;s21;s22;s25;s26;s23;s24;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16983.inp" -scrdir="/scratch/" chk=000149492-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 000149492 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 35 32 16 16 14 14 14 12 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 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 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 3 0 0 0 2 2 2 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000047 0.085863 0.026254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.073859e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2568.8865773495 318 736 318 103 103 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.7508999999997 AuxInfo=1/0/N:27,22,24,23,15,21,17,16,18,19,25,26,13,20,10,14,12,11,9,8,1,5,6,7,3,4,2/E:(9,10)(11,12)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s1s9;s10;s11;s12;s13;s13;s7;s14;s15;s16s21;s17s22;s18s20;s19s20;s2;s5;s15;s16;s17;s18;s19;s21;s22;s25;s26;s23;s24;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.182655 0.000000 9.765336 1.625753 0.000000 7.838744 1.623013 2.843132 0.000000 3.017194 6.795982 8.257307 6.786598 0.000000 5.416653 10.304415 11.537039 10.696948 4.297699 0.000000 7.717623 2.006872 2.902748 2.913862 5.684278 9.007697 0.000000 3.390907 7.897273 9.282184 8.050717 1.407068 2.892869 6.689932 0.000000 2.915257 8.865679 10.286489 8.975804 2.485693 2.509219 7.857297 1.445608 0.000000 4.823187 8.337762 9.582708 8.663596 2.463510 2.480383 6.867027 1.439291 2.484094 0.000000 4.231117 10.016835 11.355743 10.266500 3.796951 1.367249 8.919030 2.489047 1.476871 2.810758 0.000000 5.641358 9.555561 10.733854 9.987868 3.777173 1.367994 8.088258 2.488966 2.840360 1.454160 2.349595 0.000000 3.980620 5.457971 6.880276 5.569146 1.416924 5.251814 4.269502 2.539518 3.718816 3.157699 4.928237 4.529939 0.000000 1.864303 9.067542 10.565144 9.006340 3.074628 3.748949 8.340286 2.601571 1.442868 3.864469 2.458391 4.269614 4.286495 0.000000 5.752203 7.926524 9.071275 8.282703 2.931437 3.755653 6.237858 2.530380 3.820983 1.438727 4.240303 2.481954 3.133128 5.111538 0.000000 4.665760 11.094956 12.449439 11.314412 5.009929 2.376354 10.142156 3.817132 2.531296 4.248613 1.438818 3.637039 6.172505 2.810620 5.674847 0.000000 7.057862 10.218214 11.258438 10.773871 4.958372 2.401349 8.594003 3.803039 4.279323 2.498444 3.653190 1.439314 5.497226 5.706179 2.842367 4.773816 0.000000 4.383777 4.742710 6.245595 4.521925 2.435179 6.597986 3.730468 3.778008 4.873388 4.442754 6.192909 5.864426 1.426488 5.185709 4.199509 7.381922 6.789649 0.000000 5.004148 5.112347 6.344177 5.637819 2.498334 5.251712 3.774730 3.077067 4.234282 3.274468 5.167883 4.443594 1.423931 4.993040 3.140994 6.428952 5.201813 2.455512 0.000000 6.397181 2.904088 4.142965 3.451965 4.270238 7.693684 1.416063 5.289397 6.456891 5.548788 7.550545 6.814176 2.854906 6.955931 5.032734 8.779811 7.437887 2.453507 2.465615 0.000000 2.724124 10.219647 11.704605 10.161102 4.461551 4.206187 9.604757 3.865847 2.500995 4.977225 2.842914 5.065601 5.644114 1.389935 6.316171 2.436959 6.450960 6.532253 6.257770 8.242330 0.000000 7.103849 8.730116 9.710609 9.223371 4.320955 4.207704 6.905479 3.795562 4.941658 2.463265 5.037368 2.842860 4.407174 6.314866 1.392642 6.417403 2.448280 5.409022 4.150287 5.866167 7.424423 0.000000 4.091671 11.190279 12.610986 11.274031 5.279673 3.662927 10.449098 4.349930 2.909159 5.134630 2.462796 4.808218 6.472693 2.441416 6.556893 1.387057 6.053514 7.531334 6.891904 9.084668 1.430905 7.469414 0.000000 7.680465 9.849160 10.792377 10.435253 5.174955 3.678998 8.072670 4.303014 5.133267 2.864492 4.805175 2.459180 5.450596 6.572435 2.458548 6.041277 1.390572 6.604872 5.082105 7.031398 7.488302 1.436585 7.257313 0.000000 5.619985 3.470712 4.922568 3.331162 3.730920 7.687558 2.442736 4.987233 6.121841 5.475052 7.380595 6.865861 2.461246 6.456527 5.024676 8.585291 7.644535 1.402168 2.837357 1.427107 7.775825 6.049894 8.761133 7.301140 0.000000 6.100356 3.938858 5.030022 4.716854 3.766279 6.569243 2.497547 4.476652 5.619202 4.583571 6.539831 5.705868 2.449769 6.290477 4.194168 7.774016 6.287707 2.817793 1.404244 1.426983 7.533122 4.975363 8.206869 5.975518 2.454401 0.000000 7.479638 1.933543 2.889288 2.848373 6.537702 9.706116 3.184242 7.495373 8.216366 8.092269 9.300137 9.173136 5.352688 8.272818 7.999392 10.210852 9.963467 4.969432 4.895041 3.458506 9.264629 8.902969 10.199774 9.841040 4.071030 3.946307 0.000000 2.215153 7.028663 8.569722 6.801878 1.024713 4.856946 6.131960 2.067409 2.669960 3.314632 4.116364 4.532707 2.058255 2.777474 3.847909 5.146272 5.790677 2.578363 3.318915 4.746031 4.135049 5.238201 5.163502 6.079217 3.956107 4.465362 6.735887 0.000000 5.582108 7.183392 8.367466 7.420155 2.620664 4.657306 5.486285 2.776436 4.196231 2.194700 4.917686 3.474937 2.538921 5.304450 1.092532 6.346497 3.934281 3.340342 2.791522 4.286617 6.614094 2.151810 7.066347 3.445744 4.123359 3.707290 7.435756 3.468114 0.000000 5.758714 11.949101 13.249302 12.251260 5.929564 2.529611 10.931081 4.647247 3.495393 4.809816 2.158735 3.895585 7.047657 3.902872 6.188495 1.093149 4.771045 8.312867 7.180293 9.591557 3.447338 6.731135 2.178188 6.126197 9.484935 8.504505 11.051935 6.150755 6.979364 0.000000 7.751134 11.170047 12.179219 11.773249 5.901996 2.580778 9.577564 4.653850 4.871213 3.470834 3.944817 2.167492 6.500060 6.237489 3.935741 4.802671 1.094031 7.824648 6.159866 8.438428 6.786163 3.457857 6.163763 2.181102 8.687029 7.233758 10.821619 6.689651 5.027589 4.549676 0.000000 4.061622 5.434941 6.976973 4.907309 2.643926 6.922213 4.605875 4.036035 4.996284 4.846992 6.393660 6.272445 2.184652 5.120993 4.680107 7.511538 7.271964 1.096305 3.448096 3.445315 6.438635 5.937140 7.538934 7.136799 2.165154 3.914089 5.707473 2.398465 3.796034 8.490177 8.301019 0.000000 5.179296 5.982042 7.114772 6.632369 2.759396 4.448732 4.658701 2.805897 3.837829 2.768088 4.510901 3.681719 2.188366 4.773843 2.883182 5.760892 4.398912 3.450869 1.093219 3.452005 5.937883 3.761684 6.367082 4.431168 3.930518 2.165650 5.567544 3.682253 2.935183 6.410600 5.279474 4.357829 0.000000 2.766300 10.501434 12.014991 10.327291 5.125070 5.299146 10.069034 4.751452 3.479257 5.960516 3.936070 6.139349 6.246407 2.153127 7.250356 3.427423 7.534802 6.968427 6.944269 8.740052 1.093202 8.414798 2.196288 8.545619 8.185044 8.148506 9.480449 4.625957 7.449782 4.358468 7.879106 6.774058 6.729402 0.000000 7.876461 8.678385 9.553225 9.179332 4.977485 5.300947 6.755703 4.683560 5.921563 3.453989 6.110191 3.937354 4.848087 7.250815 2.156731 7.499661 3.433644 5.638792 4.565398 5.871658 8.414941 1.095171 8.525602 2.194798 6.095180 5.141291 9.074534 5.871892 2.473276 7.821977 4.360776 6.174376 4.354496 9.376386 0.000000 6.216490 3.296945 4.717359 2.724269 4.611763 8.697139 2.643220 5.933126 7.033199 6.459884 8.344250 7.876210 3.457518 7.257114 5.953720 9.523477 8.649286 2.177771 3.931136 2.175925 8.558734 6.948668 9.623260 8.253162 1.093984 3.441550 4.247759 4.676466 4.981970 10.453317 9.706017 2.507554 5.024289 8.880089 6.899644 0.000000 6.958081 4.128725 4.921532 5.215000 4.656907 6.877594 2.749247 5.155217 6.234805 5.083132 6.981670 6.014633 3.440879 6.979413 4.685489 8.183173 6.430803 3.915398 2.164460 2.188262 8.148452 5.236623 8.698573 6.086282 3.450786 1.097736 4.025659 5.420713 4.374275 8.820559 7.296277 5.011694 2.483481 8.802228 5.366659 4.349493 0.000000 4.904131 12.120439 13.535461 12.193623 6.352487 4.540955 11.457576 5.444105 4.003124 6.198543 3.461008 5.771518 7.533681 3.424586 7.625420 2.165248 6.938859 8.565070 7.935385 10.107313 2.184743 8.493666 1.094250 8.196641 9.785255 9.227118 11.041772 6.186906 8.155746 2.537949 6.929194 8.545538 7.392443 2.517431 9.560065 10.630303 9.688615 0.000000 8.775208 10.558624 11.392889 11.216380 6.243744 4.560374 8.721733 5.398232 6.201609 3.959645 5.774152 3.455292 6.440028 7.642702 3.442651 6.931808 2.161539 7.545248 5.983073 7.788052 8.515018 2.195698 8.199723 1.095348 8.144541 6.741894 10.623312 7.154253 4.338415 6.897041 2.528843 8.100478 5.332935 9.583086 2.519688 9.070558 6.740582 9.095876 0.000000 8.365394 2.443841 2.832530 3.705487 6.214040 9.144995 1.038669 7.065928 8.233037 7.093862 9.171479 8.200724 4.806834 8.815321 6.435197 10.396991 8.579432 4.516813 4.025179 2.071889 10.050563 6.943254 10.791499 8.016291 3.344613 2.633395 3.403736 6.774308 5.804480 11.114945 9.512660 5.472642 4.731796 10.572460 6.760891 3.664724 2.450752 11.791988 8.578425 0.000000 8.014610 2.482227 2.967465 3.754914 6.888779 9.667123 3.386873 7.695390 8.418920 8.154633 9.371846 9.124260 5.690512 8.592601 8.053481 10.281330 9.811500 5.531019 4.967270 3.744786 9.554719 8.838038 10.367197 9.679749 4.653951 3.934499 1.098406 7.218371 7.595082 11.046271 10.614780 6.387492 5.478638 9.845904 9.008002 4.978518 3.712328 11.199920 10.397566 3.268081 0.000000 7.953553 2.455142 3.165735 2.987688 7.347710 10.585632 4.098111 8.343490 8.971369 9.038855 10.089878 10.122835 6.232803 8.883514 9.003166 10.920312 10.970291 5.746952 5.896875 4.444004 9.799948 9.951774 10.795194 10.891728 4.871669 5.015269 1.098854 7.432193 8.419042 11.787983 11.818710 6.358688 6.572256 9.905736 10.136095 4.880870 5.122390 11.583771 11.693791 4.361452 1.826685 0.000000 6.382493 2.482879 3.775778 3.035932 5.551799 8.796451 3.244203 6.522008 7.189444 7.222884 8.315765 8.320663 4.451141 7.194839 7.239985 9.208627 9.205542 4.129942 4.130876 3.051115 8.191798 8.243965 9.159357 9.170492 3.459761 3.423608 1.098460 5.700903 6.693518 10.082040 10.068684 4.843115 4.820029 8.403178 8.506281 3.789047 3.718665 10.008222 10.018662 3.635719 1.834554 1.825119 0.000000 C20H16ClN3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.7508999999997 AuxInfo=1/0/N:27,22,24,23,15,21,17,16,18,19,25,26,13,20,10,14,12,11,9,8,1,5,6,7,3,4,2/E:(9,10)(11,12)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s1s9;s10;s11;s12;s13;s13;s7;s14;s15;s16s21;s17s22;s18s20;s19s20;s2;s5;s15;s16;s17;s18;s19;s21;s22;s25;s26;s23;s24;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2682356 0.0822470 0.0683181 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= 20503 NPrTT= 103898 LenC2= 16334 LenP2D= 49698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.52D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 298 298 298 298 298 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1942.05739045254 -1941.22369832009 0.833692132457 -1941.92231868919 -0.698620369101 -1942.45001663071 -0.527697941527 -1942.70226545227 -0.252248821554 -1942.74261544482 -0.040349992556 -1942.80125740413 -0.058641959304 -1942.81831865090 -0.017061246768 -1942.82048438670 -0.002165735805 -1942.82120085412 -0.000716467424 -1942.82130483733 -0.000103983202 -1942.82130936301 -0.000004525687 -1942.82138006089 -0.000070697876 -1942.82139087161 -0.000010810724 -1942.82137285194 0.000018019669 -1942.82139364716 -0.000020795211 -1942.82139460770 -0.000000960547 -1942.82139461872 -0.000000011013 -1942.82139462202 -0.000000003307 -1942.82139462228 -0.000000000255 -1942.82139462226 0.000000000015 -1942.82139462228 -0.000000000014 -1942.82139462 22 1.935150194503e+03 -9.700528358003e+03 3.253670191528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326344 IEndB= 326344 NGot= 939524096 MDV= 939315835 LenX= 939315835 LenY= 939214270 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 3.20D+03 4.99D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 7.54D+02 6.84D+00. 129 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 3.77D+00 1.67D-01. 129 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 3.74D-03 5.20D-03. 117 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 1.39D-06 1.73D-04. 18 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 2.24D-10 1.36D-06. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 3.87D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 654 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 558.211 -1.610 355.037 28.038 1.245 191.105 1212.548 -3.803 811.908 103.451 55.028 442.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7624S 2017-07-30T15:47:14.000+02:00 -100.73041 -88.28974 -18.77003 -18.76887 -14.05390 -14.04050 -14.00595 -9.99392 -9.99150 -9.97775 -9.96674 -9.96198 -9.96020 -9.95854 -9.95408 -9.94171 -9.93809 -9.93403 -9.93379 -9.92932 -9.92863 -9.92592 -9.92525 -9.92511 -9.92456 -9.92442 -9.91917 -9.20950 -7.88154 -7.03476 -7.02202 -7.02130 -5.90167 -5.89931 -5.89866 -0.97207 -0.90552 -0.88329 -0.87968 -0.85354 -0.82462 -0.79120 -0.78287 -0.77013 -0.74178 -0.71262 -0.70381 -0.70150 -0.69884 -0.68051 -0.66476 -0.62048 -0.60009 -0.59567 -0.58506 -0.57358 -0.55048 -0.54480 -0.52219 -0.51587 -0.49909 -0.48954 -0.48138 -0.46220 -0.44725 -0.44459 -0.43521 -0.43304 -0.42860 -0.42708 -0.41981 -0.41157 -0.40598 -0.40444 -0.40047 -0.39861 -0.39453 -0.39216 -0.38483 -0.37067 -0.36661 -0.36220 -0.35697 -0.34346 -0.33706 -0.33126 -0.32780 -0.32558 -0.31914 -0.29875 -0.29328 -0.29071 -0.26205 -0.25408 -0.24956 -0.24696 -0.24530 -0.24432 -0.24254 -0.24016 -0.22100 -0.20781 -0.18753 -0.12522 -0.11465 -0.07144 -0.06305 -0.05557 -0.05199 -0.04960 -0.03443 -0.01985 -0.01899 -0.00561 0.02015 0.05096 0.06569 0.07145 0.07793 0.08238 0.08979 0.09454 0.10254 0.10572 0.12125 0.12402 0.12656 0.12803 0.13232 0.13746 0.14034 0.14172 0.14431 0.15215 0.15471 0.16111 0.16631 0.17765 0.18800 0.19938 0.20260 0.20367 0.20438 0.21538 0.21951 0.22280 0.22627 0.23323 0.23459 0.23884 0.24635 0.25109 0.25660 0.26598 0.27172 0.27455 0.29070 0.29360 0.29819 0.30139 0.30801 0.30884 0.31659 0.32155 0.32733 0.33212 0.33791 0.34039 0.34509 0.34778 0.35138 0.35527 0.35929 0.36164 0.36402 0.36638 0.37311 0.37371 0.38219 0.38344 0.38898 0.38975 0.39204 0.40161 0.40376 0.40811 0.41630 0.42221 0.42474 0.42999 0.44100 0.45083 0.45470 0.45941 0.46725 0.46793 0.48541 0.48771 0.50666 0.51018 0.51517 0.52453 0.52840 0.53820 0.54310 0.55940 0.56914 0.57462 0.58965 0.59420 0.59688 0.60104 0.61064 0.61566 0.62134 0.62640 0.63253 0.63772 0.64220 0.64597 0.65713 0.66381 0.66930 0.68426 0.69651 0.70358 0.71152 0.71968 0.73126 0.73761 0.74987 0.75725 0.76126 0.79339 0.80345 0.81272 0.82606 0.83068 0.84984 0.88137 0.89066 0.90142 0.90611 0.91737 0.92307 0.93091 0.93952 0.95050 0.95230 0.95684 0.97054 0.98045 0.99867 1.00501 1.01389 1.02185 1.03017 1.04616 1.06256 1.08107 1.08485 1.10805 1.12075 1.13350 1.14077 1.15741 1.17113 1.18151 1.19975 1.21821 1.23191 1.24522 1.26573 1.32220 1.35245 1.37971 1.43236 1.43474 1.46647 1.48846 1.50004 1.53273 1.56037 5.06537 5.07337 5.08751 5.85953 5.89088 5.94373 7.27141 8.83818 22.23942 22.30829 22.43028 22.49800 22.50322 22.52609 22.54531 22.55471 22.56172 22.58778 22.60705 22.61640 22.64529 22.67186 22.67409 22.70008 22.73885 22.75063 22.75717 22.76963 31.49253 31.54044 31.56898 41.40205 41.42883 191.49025 217.74633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl S O O N N N C 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 H -0.085741 0.989206 -0.542715 -0.530770 -0.473938 -0.038276 -0.517341 0.254735 0.375655 0.216885 -0.102117 -0.109216 0.407712 -0.292063 -0.328079 -0.322984 -0.309643 -0.438849 -0.286169 0.304573 -0.258628 -0.261972 -0.229881 -0.234144 -0.308017 -0.380261 -0.757929 0.303482 0.277354 0.275964 0.268017 0.244579 0.270463 0.260561 0.236102 0.292139 0.230282 0.243310 0.236944 0.279766 0.263486 0.296443 0.281076 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 24 25 26 27 Cl S O O N N N C C C C C C C C C C C C C C C C C C C C -0.085741 0.989206 -0.542715 -0.530770 -0.170456 -0.038276 -0.237574 0.254735 0.375655 0.216885 -0.102117 -0.109216 0.407712 -0.292063 -0.050726 -0.047020 -0.041627 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